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Iodine in PDB 6mxx: Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991

Protein crystallography data

The structure of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991, PDB code: 6mxx was solved by G.Cui, M.V.Botuyan, G.Mer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.14 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.940, 159.430, 181.190, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 23.2

Iodine Binding Sites:

The binding sites of Iodine atom in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 (pdb code 6mxx). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991, PDB code: 6mxx:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 10 in 6mxx

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Iodine binding site 1 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1701

b:0.6
occ:0.63
 I1 B:K6P1701 0.0 0.6 0.6
O1 B:K6P1701 0.8 0.2 0.4
C7 B:K6P1701 1.2 1.0 0.4
N1 B:K6P1701 2.0 0.7 0.4
C4 B:K6P1701 2.1 0.2 0.6
H6 B:K6P1701 2.4 0.7 0.4
C6 B:K6P1701 2.4 0.8 0.4
H5 B:K6P1701 2.6 0.7 0.4
C8 B:K6P1701 2.7 0.0 0.4
H1 B:K6P1701 2.7 0.6 0.4
C1 B:K6P1701 3.0 0.9 0.4
C3 B:K6P1701 3.0 1.0 0.6
C5 B:K6P1701 3.0 0.2 0.6
H3 B:K6P1701 3.1 0.8 0.6
H4 B:K6P1701 3.1 0.8 0.6
H7 B:K6P1701 3.1 0.7 0.4
H15 B:K6P1701 3.1 0.2 0.6
H14 B:K6P1701 3.2 0.2 0.6
HB3 A:TYR1502 3.2 45.6 1.0
HB3 A:PHE1519 3.5 50.5 1.0
HB3 A:ASP1521 3.5 54.9 1.0
H A:ASP1521 3.6 52.4 1.0
C12 B:K6P1701 3.6 0.8 0.6
C5 B:K6P1701 3.6 0.4 0.4
HD1 A:TYR1502 3.7 45.2 1.0
HB2 A:ASP1520 3.8 48.9 1.0
H4 B:K6P1701 3.8 0.0 0.4
H A:ASP1520 3.9 44.8 1.0
C9 B:K6P1701 3.9 0.1 0.4
H8 B:K6P1701 4.0 0.7 0.4
HG3 A:MET1584 4.1 66.6 1.0
O A:HOH1830 4.1 33.6 1.0
H13 B:K6P1701 4.1 0.2 0.6
CB A:TYR1502 4.1 37.9 1.0
N A:ASP1521 4.2 43.6 1.0
CD1 A:TYR1502 4.2 37.6 1.0
HD1 A:PHE1519 4.3 50.9 1.0
CB A:ASP1521 4.3 45.7 1.0
C2 B:K6P1701 4.3 0.3 0.6
O A:SER1503 4.3 37.2 1.0
CG A:ASP1521 4.4 47.4 1.0
C6 B:K6P1701 4.4 0.3 0.6
C2 B:K6P1701 4.4 0.3 0.4
N A:ASP1520 4.4 37.3 1.0
CB A:PHE1519 4.4 42.0 1.0
HB2 A:TYR1502 4.4 45.6 1.0
HG2 A:MET1584 4.4 66.6 1.0
OD1 A:ASP1521 4.5 48.0 1.0
H A:SER1503 4.5 43.7 1.0
CG A:TYR1502 4.5 38.9 1.0
H9 B:K6P1701 4.5 0.7 0.4
H12 B:K6P1701 4.5 0.6 0.4
H12 B:K6P1701 4.6 0.5 0.6
CB A:ASP1520 4.7 40.7 1.0
N2 B:K6P1701 4.7 0.7 0.6
CG A:MET1584 4.7 55.4 1.0
H7 B:K6P1701 4.8 0.8 0.6
HB2 A:PHE1519 4.8 50.5 1.0
HB2 B:ASP1521 4.8 47.3 1.0
N2 B:K6P1701 4.8 0.7 0.4
C4 B:K6P1701 4.8 0.4 0.4
C11 B:K6P1701 4.8 0.1 0.6
OD2 A:ASP1521 4.8 48.6 1.0
CD1 A:PHE1519 4.8 42.3 1.0
HB3 B:ASP1521 4.8 47.3 1.0
C1 B:K6P1701 4.9 0.6 0.6
CA A:ASP1521 4.9 44.4 1.0
CA A:ASP1520 4.9 38.5 1.0
C A:ASP1520 4.9 38.1 1.0
N A:SER1503 4.9 36.4 1.0
O A:MET1584 4.9 42.2 1.0
HB3 A:SER1503 4.9 46.2 1.0
OD2 B:ASP1521 4.9 46.7 1.0
H2 B:K6P1701 5.0 0.0 0.4
C10 B:K6P1701 5.0 0.1 0.4

Iodine binding site 2 out of 10 in 6mxx

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Iodine binding site 2 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1701

b:0.7
occ:0.37
 I1 B:K6P1701 0.0 0.7 0.4
O1 B:K6P1701 0.8 0.4 0.6
C7 B:K6P1701 1.2 0.5 0.6
N1 B:K6P1701 2.0 0.6 0.6
C4 B:K6P1701 2.1 0.4 0.4
C6 B:K6P1701 2.4 0.3 0.6
H5 B:K6P1701 2.4 0.6 0.6
H1 B:K6P1701 2.6 0.2 0.6
C1 B:K6P1701 2.8 0.6 0.6
H6 B:K6P1701 2.9 0.8 0.6
C8 B:K6P1701 3.0 0.2 0.6
HB3 B:TYR1502 3.0 45.0 1.0
H14 B:K6P1701 3.0 0.5 0.4
C5 B:K6P1701 3.0 0.4 0.4
C3 B:K6P1701 3.0 0.7 0.4
H4 B:K6P1701 3.1 0.0 0.4
H3 B:K6P1701 3.1 0.4 0.4
HB3 B:PHE1519 3.3 44.5 1.0
H7 B:K6P1701 3.4 0.8 0.6
H B:ASP1521 3.4 41.4 1.0
H15 B:K6P1701 3.5 0.5 0.4
HB2 B:ASP1520 3.6 47.7 1.0
C5 B:K6P1701 3.6 0.2 0.6
HD1 B:TYR1502 3.6 48.8 1.0
H B:ASP1520 3.6 43.2 1.0
C12 B:K6P1701 3.6 1.0 0.4
HG3 B:MET1584 3.7 68.4 1.0
HB3 B:ASP1521 3.7 47.3 1.0
H13 B:K6P1701 3.9 0.5 0.4
H4 B:K6P1701 3.9 0.8 0.6
CB B:TYR1502 3.9 37.5 1.0
O B:HOH1813 3.9 41.4 1.0
HD1 B:PHE1519 4.0 48.5 1.0
O B:SER1503 4.0 33.5 1.0
N B:ASP1521 4.1 34.4 1.0
CD1 B:TYR1502 4.1 40.6 1.0
N B:ASP1520 4.2 35.9 1.0
H8 B:K6P1701 4.2 1.0 0.6
C9 B:K6P1701 4.2 0.1 0.6
C2 B:K6P1701 4.2 0.3 0.6
HB2 B:TYR1502 4.3 45.0 1.0
CB B:PHE1519 4.3 37.0 1.0
CG B:ASP1521 4.3 43.5 1.0
CG B:TYR1502 4.3 39.0 1.0
C2 B:K6P1701 4.3 0.3 0.4
C6 B:K6P1701 4.3 0.8 0.4
CB B:ASP1521 4.4 39.4 1.0
CB B:ASP1520 4.5 39.7 1.0
H B:SER1503 4.5 43.1 1.0
OD1 B:ASP1521 4.5 43.6 1.0
CG B:MET1584 4.5 56.9 1.0
OD2 B:ASP1521 4.6 46.7 1.0
HG2 B:MET1584 4.6 68.4 1.0
CD1 B:PHE1519 4.6 40.4 1.0
HB3 B:SER1503 4.7 46.9 1.0
CA B:ASP1520 4.7 36.4 1.0
HB2 B:PHE1519 4.7 44.5 1.0
N B:SER1503 4.7 35.9 1.0
C4 B:K6P1701 4.8 0.2 0.6
H2 B:K6P1701 4.8 0.1 0.6
C B:ASP1520 4.8 35.0 1.0
C1 B:K6P1701 4.9 0.9 0.4
CG B:PHE1519 4.9 39.4 1.0
H10 B:K6P1701 4.9 0.4 0.6
H9 B:K6P1701 4.9 1.0 0.6
O B:MET1584 4.9 42.1 1.0
CA B:ASP1521 4.9 35.1 1.0
C B:PHE1519 4.9 35.1 1.0
CA B:TYR1502 5.0 39.0 1.0

Iodine binding site 3 out of 10 in 6mxx

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Iodine binding site 3 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I1701

b:95.3
occ:0.61
 I1 C:K6P1701 0.0 95.3 0.6
O1 C:K6P1701 1.1 98.5 0.4
C7 C:K6P1701 1.4 98.1 0.4
N1 C:K6P1701 2.0 94.7 0.4
C4 C:K6P1701 2.1 99.4 0.6
H6 C:K6P1701 2.5 0.3 0.4
C6 C:K6P1701 2.6 0.1 0.4
H5 C:K6P1701 2.6 0.7 0.4
C8 C:K6P1701 2.7 90.2 0.4
H1 C:K6P1701 2.8 0.3 0.4
H14 C:K6P1701 3.0 0.8 0.6
C3 C:K6P1701 3.0 1.0 0.6
C5 C:K6P1701 3.0 99.2 0.6
H3 C:K6P1701 3.1 0.3 0.6
C1 C:K6P1701 3.1 0.8 0.4
H4 C:K6P1701 3.1 0.1 0.6
HB3 C:TYR1502 3.2 43.1 1.0
H7 C:K6P1701 3.2 0.3 0.4
H15 C:K6P1701 3.2 0.8 0.6
HB3 C:PHE1519 3.4 42.8 1.0
HB3 C:ASP1521 3.6 53.2 1.0
H C:ASP1521 3.6 45.0 1.0
C12 C:K6P1701 3.6 88.1 0.6
HB2 C:ASP1520 3.7 47.3 1.0
HD1 C:TYR1502 3.7 44.6 1.0
C5 C:K6P1701 3.8 98.7 0.4
H C:ASP1520 3.8 47.1 1.0
H8 C:K6P1701 4.0 0.8 0.4
C9 C:K6P1701 4.0 88.1 0.4
H4 C:K6P1701 4.0 0.6 0.4
H13 C:K6P1701 4.0 0.8 0.6
HG3 C:MET1584 4.1 67.5 1.0
CB C:TYR1502 4.1 35.8 1.0
N C:ASP1521 4.2 37.4 1.0
O C:HOH1826 4.2 37.9 1.0
CD1 C:TYR1502 4.2 37.1 1.0
O C:SER1503 4.2 36.4 1.0
CG C:ASP1521 4.3 49.5 1.0
N C:ASP1520 4.3 39.2 1.0
CB C:ASP1521 4.3 44.3 1.0
OD1 C:ASP1521 4.3 51.9 1.0
C2 C:K6P1701 4.3 0.5 0.6
C6 C:K6P1701 4.4 98.5 0.6
HD1 C:PHE1519 4.4 40.5 1.0
CB C:PHE1519 4.4 35.6 1.0
HB2 C:TYR1502 4.4 43.1 1.0
C2 C:K6P1701 4.4 0.2 0.4
CG C:TYR1502 4.5 37.2 1.0
H12 C:K6P1701 4.5 0.1 0.4
H9 C:K6P1701 4.5 0.8 0.4
CB C:ASP1520 4.6 39.3 1.0
H C:SER1503 4.6 39.9 1.0
HG2 C:MET1584 4.6 67.5 1.0
H12 C:K6P1701 4.7 0.7 0.6
N2 C:K6P1701 4.7 88.8 0.6
HB2 C:PHE1519 4.8 42.8 1.0
OD2 C:ASP1521 4.8 52.4 1.0
CA C:ASP1520 4.8 39.6 1.0
CG C:MET1584 4.8 56.2 1.0
C11 C:K6P1701 4.8 86.9 0.6
C C:ASP1520 4.8 39.8 1.0
H7 C:K6P1701 4.9 0.4 0.6
C1 C:K6P1701 4.9 0.1 0.6
CA C:ASP1521 4.9 40.2 1.0
O C:MET1584 4.9 40.5 1.0
N2 C:K6P1701 4.9 89.2 0.4
CD1 C:PHE1519 4.9 33.6 1.0
HB3 C:SER1503 4.9 39.1 1.0
HB2 D:ASP1521 4.9 49.8 1.0
N C:SER1503 5.0 33.2 1.0
C4 C:K6P1701 5.0 97.7 0.4
OD2 D:ASP1521 5.0 45.5 1.0

Iodine binding site 4 out of 10 in 6mxx

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Iodine binding site 4 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I1701

b:94.1
occ:0.39
 I1 C:K6P1701 0.0 94.1 0.4
O1 C:K6P1701 0.5 95.9 0.6
C7 C:K6P1701 1.2 96.4 0.6
N1 C:K6P1701 2.0 92.9 0.6
C4 C:K6P1701 2.1 97.7 0.4
H5 C:K6P1701 2.3 0.6 0.6
C6 C:K6P1701 2.6 98.5 0.6
H1 C:K6P1701 2.8 0.3 0.6
H14 C:K6P1701 3.0 0.3 0.4
HB3 D:TYR1502 3.0 46.8 1.0
C3 C:K6P1701 3.0 0.1 0.4
C5 C:K6P1701 3.0 98.7 0.4
H4 C:K6P1701 3.1 0.6 0.4
H3 C:K6P1701 3.1 0.3 0.4
C1 C:K6P1701 3.1 0.1 0.6
H6 C:K6P1701 3.1 0.4 0.6
C8 C:K6P1701 3.1 91.1 0.6
HB3 D:PHE1519 3.3 42.9 1.0
H15 C:K6P1701 3.3 0.3 0.4
C12 C:K6P1701 3.5 91.0 0.4
HB2 D:ASP1520 3.5 46.9 1.0
H D:ASP1521 3.6 45.1 1.0
H D:ASP1520 3.6 42.2 1.0
H7 C:K6P1701 3.6 0.4 0.6
HB3 D:ASP1521 3.7 49.8 1.0
HG3 D:MET1584 3.7 67.7 1.0
HD1 D:TYR1502 3.7 49.6 1.0
H13 C:K6P1701 3.7 0.3 0.4
C5 C:K6P1701 3.8 99.2 0.6
CB D:TYR1502 3.9 38.9 1.0
O D:SER1503 3.9 40.1 1.0
HD1 D:PHE1519 4.0 46.8 1.0
H4 C:K6P1701 4.0 0.1 0.6
N D:ASP1520 4.1 35.4 1.0
H D:SER1503 4.1 45.9 1.0
N D:ASP1521 4.2 37.5 1.0
H8 C:K6P1701 4.2 0.5 0.6
CB D:PHE1519 4.2 35.7 1.0
CD1 D:TYR1502 4.2 41.3 1.0
HB2 D:TYR1502 4.3 46.8 1.0
C9 C:K6P1701 4.3 90.3 0.6
OD1 D:ASP1521 4.3 44.3 1.0
C2 C:K6P1701 4.3 0.2 0.4
C6 C:K6P1701 4.3 0.1 0.4
CG D:TYR1502 4.4 40.7 1.0
CB D:ASP1521 4.4 41.4 1.0
CG D:ASP1521 4.4 43.7 1.0
CB D:ASP1520 4.4 39.0 1.0
C2 C:K6P1701 4.5 0.5 0.6
CG D:MET1584 4.5 56.3 1.0
N D:SER1503 4.5 38.2 1.0
H9 C:K6P1701 4.6 0.5 0.6
HB3 D:SER1503 4.6 44.5 1.0
CD1 D:PHE1519 4.6 38.9 1.0
HB2 D:PHE1519 4.6 42.9 1.0
HG2 D:MET1584 4.6 67.7 1.0
CA D:ASP1520 4.7 36.3 1.0
C D:ASP1520 4.8 36.0 1.0
CG D:PHE1519 4.8 37.1 1.0
O D:MET1584 4.9 47.5 1.0
C D:PHE1519 4.9 37.1 1.0
C1 C:K6P1701 4.9 0.8 0.4
C11 C:K6P1701 4.9 89.9 0.4
CA D:TYR1502 4.9 37.9 1.0
C D:SER1503 5.0 39.5 1.0
CA D:ASP1521 5.0 38.3 1.0
C4 C:K6P1701 5.0 99.4 0.6
HB3 D:ASP1520 5.0 46.9 1.0
HA D:PHE1519 5.0 44.6 1.0
CA D:PHE1519 5.0 37.1 1.0

Iodine binding site 5 out of 10 in 6mxx

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Iodine binding site 5 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:I1701

b:92.2
occ:0.49
 I1 E:K6P1701 0.0 92.2 0.5
O1 E:K6P1701 0.4 93.5 0.5
C7 E:K6P1701 1.4 94.0 0.5
C4 E:K6P1701 2.1 94.5 0.5
C6 E:K6P1701 2.4 94.8 0.5
N1 E:K6P1701 2.4 94.0 0.5
H1 E:K6P1701 2.4 1.0 0.5
C1 E:K6P1701 2.8 95.8 0.5
H7 E:K6P1701 2.8 0.2 0.5
C8 E:K6P1701 3.0 94.2 0.5
C3 E:K6P1701 3.0 96.0 0.5
C5 E:K6P1701 3.0 94.8 0.5
HB3 E:TYR1502 3.1 49.8 1.0
H3 E:K6P1701 3.1 0.3 0.5
H4 E:K6P1701 3.1 0.8 0.5
H5 E:K6P1701 3.1 0.9 0.5
H6 E:K6P1701 3.2 0.2 0.5
HB3 E:PHE1519 3.2 52.6 1.0
H17 E:K6P1701 3.3 0.5 0.5
H E:ASP1521 3.4 54.9 1.0
HB3 E:ASP1521 3.5 56.5 1.0
HB2 E:ASP1520 3.6 52.6 1.0
H18 E:K6P1701 3.6 0.5 0.5
H E:ASP1520 3.6 55.3 1.0
C5 E:K6P1701 3.6 94.8 0.5
HG3 E:MET1584 3.7 65.9 1.0
HD1 E:TYR1502 3.8 51.1 1.0
C13 E:K6P1701 3.9 94.5 0.5
H4 E:K6P1701 3.9 0.8 0.5
CB E:TYR1502 3.9 41.4 1.0
HD1 E:PHE1519 4.0 53.1 1.0
N E:ASP1521 4.0 45.7 1.0
O E:SER1503 4.1 40.9 1.0
H16 E:K6P1701 4.1 0.5 0.5
N E:ASP1520 4.1 46.0 1.0
C2 E:K6P1701 4.1 96.5 0.5
CB E:PHE1519 4.2 43.8 1.0
CG E:ASP1521 4.2 48.5 1.0
HB2 E:TYR1502 4.2 49.8 1.0
CB E:ASP1521 4.2 47.0 1.0
CD1 E:TYR1502 4.2 42.5 1.0
C2 E:K6P1701 4.3 96.5 0.5
C6 E:K6P1701 4.4 95.0 0.5
CG E:TYR1502 4.4 44.1 1.0
OD1 E:ASP1521 4.4 49.4 1.0
C9 E:K6P1701 4.5 94.7 0.5
CB E:ASP1520 4.5 43.8 1.0
OD2 E:ASP1521 4.5 48.7 1.0
CG E:MET1584 4.5 54.8 1.0
HB2 E:PHE1519 4.5 52.6 1.0
H E:SER1503 4.6 50.4 1.0
CD1 E:PHE1519 4.6 44.2 1.0
HG2 E:MET1584 4.6 65.9 1.0
H9 E:K6P1701 4.7 0.7 0.5
CA E:ASP1520 4.7 45.4 1.0
H2 E:K6P1701 4.7 1.0 0.5
C E:ASP1520 4.7 45.1 1.0
CG E:PHE1519 4.8 45.4 1.0
C4 E:K6P1701 4.8 94.4 0.5
CA E:ASP1521 4.8 46.3 1.0
HB3 E:SER1503 4.8 49.7 1.0
C1 E:K6P1701 4.9 96.1 0.5
C E:PHE1519 4.9 45.0 1.0
N E:SER1503 4.9 41.9 1.0
O E:MET1584 4.9 41.9 1.0
C3 E:K6P1701 5.0 96.9 0.5

Iodine binding site 6 out of 10 in 6mxx

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Iodine binding site 6 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:I1701

b:92.1
occ:0.51
 I1 E:K6P1701 0.0 92.1 0.5
O1 E:K6P1701 0.1 93.4 0.5
C7 E:K6P1701 1.2 94.3 0.5
C4 E:K6P1701 2.1 94.4 0.5
N1 E:K6P1701 2.3 96.2 0.5
C6 E:K6P1701 2.4 95.0 0.5
H1 E:K6P1701 2.4 0.5 0.5
H6 E:K6P1701 2.4 0.6 0.5
C1 E:K6P1701 2.7 96.1 0.5
C8 E:K6P1701 2.8 94.6 0.5
C3 E:K6P1701 3.0 96.9 0.5
C5 E:K6P1701 3.0 94.8 0.5
H5 E:K6P1701 3.0 0.5 0.5
H4 E:K6P1701 3.1 0.8 0.5
H3 E:K6P1701 3.1 0.3 0.5
H18 E:K6P1701 3.1 0.5 0.5
H17 E:K6P1701 3.2 0.5 0.5
HB3 F:TYR1502 3.2 47.5 1.0
H7 E:K6P1701 3.5 0.6 0.5
C13 E:K6P1701 3.5 94.5 0.5
H F:ASP1521 3.5 53.8 1.0
HB3 F:ASP1521 3.6 62.2 1.0
HB2 F:ASP1520 3.6 47.8 1.0
HB3 F:PHE1519 3.6 44.7 1.0
C5 E:K6P1701 3.6 94.8 0.5
H16 E:K6P1701 3.7 0.5 0.5
HD1 F:TYR1502 3.7 49.3 1.0
H8 E:K6P1701 3.8 0.1 0.5
H F:ASP1520 3.8 47.0 1.0
HG3 F:MET1584 3.9 64.6 1.0
H4 E:K6P1701 3.9 0.8 0.5
C9 E:K6P1701 4.0 94.2 0.5
N F:ASP1521 4.1 44.8 1.0
CB F:TYR1502 4.1 39.5 1.0
C2 E:K6P1701 4.1 96.5 0.5
HG3 F:MET1584 4.2 65.0 0.0
CD1 F:TYR1502 4.2 41.0 1.0
O F:SER1503 4.3 37.2 1.0
HG2 F:MET1584 4.3 64.6 1.0
HD1 F:PHE1519 4.3 47.1 1.0
N F:ASP1520 4.3 39.1 1.0
CB F:ASP1521 4.3 51.7 1.0
C2 E:K6P1701 4.3 96.5 0.5
CG F:ASP1521 4.3 54.3 1.0
C6 E:K6P1701 4.3 94.8 0.5
OD1 F:ASP1521 4.4 54.6 1.0
HB2 F:TYR1502 4.4 47.5 1.0
H F:SER1503 4.5 45.1 1.0
CB F:ASP1520 4.5 39.8 1.0
CG F:TYR1502 4.5 41.5 1.0
H9 E:K6P1701 4.5 0.1 0.5
CG F:MET1584 4.5 53.8 1.0
CB F:PHE1519 4.5 37.2 1.0
H2 E:K6P1701 4.7 0.8 0.5
H12 E:K6P1701 4.7 0.4 0.5
CA F:ASP1520 4.7 39.5 1.0
HE2 F:MET1584 4.8 67.1 0.0
C4 E:K6P1701 4.8 94.5 0.5
C F:ASP1520 4.8 40.8 1.0
HB3 F:SER1503 4.8 46.1 1.0
CA F:ASP1521 4.8 48.3 1.0
C1 E:K6P1701 4.9 95.8 0.5
N F:SER1503 4.9 37.5 1.0
OD2 F:ASP1521 4.9 55.8 1.0
CD1 F:PHE1519 4.9 39.2 1.0
O F:MET1584 4.9 50.6 1.0
O F:MET1584 4.9 50.9 0.0
HB2 E:ASP1521 4.9 56.5 1.0
N2 E:K6P1701 4.9 94.4 0.5
C11 E:K6P1701 4.9 94.0 0.5
C3 E:K6P1701 5.0 96.0 0.5
HB2 F:PHE1519 5.0 44.7 1.0
HB3 F:ASP1520 5.0 47.8 1.0

Iodine binding site 7 out of 10 in 6mxx

Go back to Iodine Binding Sites List in 6mxx
Iodine binding site 7 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:I1701

b:0.7
occ:0.52
 I1 G:K6P1701 0.0 0.7 0.5
O1 G:K6P1701 0.8 0.4 0.5
C7 G:K6P1701 2.0 0.2 0.5
C4 G:K6P1701 2.1 0.3 0.5
H7 G:K6P1701 2.8 0.9 0.5
H1 G:K6P1701 2.8 0.7 0.5
N1 G:K6P1701 2.9 0.1 0.5
HB3 H:TYR1502 3.0 57.0 1.0
C3 G:K6P1701 3.0 0.0 0.5
C5 G:K6P1701 3.0 0.1 0.5
H4 G:K6P1701 3.1 1.0 0.5
H3 G:K6P1701 3.1 0.1 0.5
H18 G:K6P1701 3.1 0.8 0.5
HB3 H:PHE1519 3.1 52.4 1.0
C6 G:K6P1701 3.1 0.9 0.5
C8 G:K6P1701 3.2 0.5 0.5
H6 G:K6P1701 3.2 0.9 0.5
H17 G:K6P1701 3.2 0.8 0.5
C1 G:K6P1701 3.3 0.7 0.5
HG3 H:MET1584 3.4 63.1 0.6
H H:ASP1521 3.4 53.8 1.0
HB2 H:ASP1520 3.4 50.6 1.0
H H:ASP1520 3.5 50.1 1.0
C13 G:K6P1701 3.5 0.4 0.5
HB3 H:ASP1521 3.6 60.2 1.0
H5 G:K6P1701 3.7 0.7 0.5
H16 G:K6P1701 3.7 0.8 0.5
HD1 H:TYR1502 3.8 56.0 1.0
HD1 H:PHE1519 3.8 57.3 1.0
O H:SER1503 3.9 44.0 1.0
CB H:TYR1502 4.0 47.4 1.0
N H:ASP1520 4.0 41.7 1.0
N H:ASP1521 4.0 44.8 1.0
CB H:PHE1519 4.1 43.6 1.0
HE2 H:MET1584 4.2 66.3 0.4
H H:SER1503 4.2 54.3 1.0
CG H:MET1584 4.2 52.5 0.6
HB2 H:MET1584 4.2 60.5 0.4
HB2 H:TYR1502 4.3 57.0 1.0
OD1 H:ASP1521 4.3 53.6 1.0
CB H:ASP1520 4.3 42.1 1.0
CD1 H:TYR1502 4.3 46.6 1.0
HG2 H:MET1584 4.3 63.1 0.6
C2 G:K6P1701 4.3 0.9 0.5
CB H:ASP1521 4.3 50.1 1.0
C6 G:K6P1701 4.3 1.0 0.5
C5 G:K6P1701 4.4 0.1 0.5
CG H:ASP1521 4.5 53.1 1.0
CD1 H:PHE1519 4.5 47.7 1.0
CG H:TYR1502 4.5 47.8 1.0
CA H:ASP1520 4.5 41.0 1.0
HB3 H:SER1503 4.5 53.3 1.0
HB2 H:PHE1519 4.5 52.4 1.0
N H:SER1503 4.5 45.2 1.0
C9 G:K6P1701 4.6 0.9 0.5
C H:ASP1520 4.6 41.5 1.0
C H:PHE1519 4.7 41.7 1.0
CG H:PHE1519 4.7 46.2 1.0
C2 G:K6P1701 4.7 0.3 0.5
H4 G:K6P1701 4.7 1.0 0.5
HA H:PHE1519 4.8 52.5 1.0
CA H:ASP1521 4.8 46.5 1.0
O H:MET1584 4.8 49.6 1.0
CA H:PHE1519 4.8 43.7 1.0
HE3 H:MET1584 4.8 66.3 0.4
SD H:MET1584 4.8 55.2 0.6
C1 G:K6P1701 4.9 0.8 0.5
HB3 H:ASP1520 4.9 50.6 1.0
C H:SER1503 4.9 45.2 1.0
H9 G:K6P1701 4.9 0.6 0.5
CE H:MET1584 4.9 55.1 0.4
HA H:MET1584 4.9 58.4 0.6
CA H:TYR1502 5.0 49.3 1.0
C11 G:K6P1701 5.0 0.1 0.5
C H:TYR1502 5.0 46.5 1.0
HA H:MET1584 5.0 58.4 0.4

Iodine binding site 8 out of 10 in 6mxx

Go back to Iodine Binding Sites List in 6mxx
Iodine binding site 8 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:I1701

b:0.5
occ:0.48
 I1 G:K6P1701 0.0 0.5 0.5
O1 G:K6P1701 0.8 0.8 0.5
C7 G:K6P1701 2.0 0.4 0.5
C4 G:K6P1701 2.1 0.6 0.5
H7 G:K6P1701 2.6 0.9 0.5
N1 G:K6P1701 2.8 1.0 0.5
C8 G:K6P1701 3.0 0.5 0.5
H1 G:K6P1701 3.0 0.8 0.5
H6 G:K6P1701 3.0 0.9 0.5
C3 G:K6P1701 3.0 0.1 0.5
C5 G:K6P1701 3.0 0.1 0.5
H4 G:K6P1701 3.1 1.0 0.5
HB3 G:TYR1502 3.1 56.9 1.0
H3 G:K6P1701 3.1 0.2 0.5
H17 G:K6P1701 3.1 0.8 0.5
C6 G:K6P1701 3.2 1.0 0.5
HB3 G:PHE1519 3.2 60.2 1.0
H18 G:K6P1701 3.4 0.8 0.5
C1 G:K6P1701 3.4 0.8 0.5
H G:ASP1520 3.4 56.9 1.0
HB2 G:ASP1520 3.5 56.7 1.0
H G:ASP1521 3.5 63.7 1.0
H5 G:K6P1701 3.5 0.5 0.5
C13 G:K6P1701 3.6 0.4 0.5
HG3 G:MET1584 3.7 61.3 0.7
O G:SER1503 3.8 46.4 1.0
HB3 G:ASP1521 3.8 69.1 1.0
HD1 G:TYR1502 3.8 54.7 1.0
H16 G:K6P1701 3.9 0.8 0.5
HD1 G:PHE1519 3.9 61.0 1.0
O G:HOH1810 4.0 52.4 1.0
CB G:TYR1502 4.0 47.3 1.0
N G:ASP1520 4.0 47.3 1.0
CB G:PHE1519 4.1 50.1 1.0
N G:ASP1521 4.1 53.0 1.0
H G:SER1503 4.2 55.6 1.0
CD1 G:TYR1502 4.3 45.5 1.0
C2 G:K6P1701 4.3 0.3 0.5
HB2 G:TYR1502 4.3 56.9 1.0
C6 G:K6P1701 4.3 0.9 0.5
HB3 G:SER1503 4.4 53.4 1.0
CB G:ASP1520 4.4 47.2 1.0
CG G:ASP1521 4.4 62.2 1.0
C5 G:K6P1701 4.4 0.1 0.5
HG2 G:MET1584 4.4 61.3 0.7
CG G:MET1584 4.5 51.0 0.7
CB G:ASP1521 4.5 57.5 1.0
C9 G:K6P1701 4.5 0.7 0.5
CD1 G:PHE1519 4.5 50.8 1.0
CG G:TYR1502 4.5 46.3 1.0
N G:SER1503 4.5 46.2 1.0
CA G:ASP1520 4.6 46.8 1.0
HB2 G:PHE1519 4.6 60.2 1.0
OD2 G:ASP1521 4.6 64.1 1.0
H4 G:K6P1701 4.7 1.0 0.5
OD1 G:ASP1521 4.7 64.3 1.0
CG G:PHE1519 4.7 50.9 1.0
C G:ASP1520 4.7 46.5 1.0
HG2 G:MET1584 4.7 60.7 0.3
H9 G:K6P1701 4.8 0.5 0.5
C G:PHE1519 4.8 49.4 1.0
C G:SER1503 4.8 47.0 1.0
C2 G:K6P1701 4.8 0.9 0.5
H8 G:K6P1701 4.9 0.5 0.5
C1 G:K6P1701 4.9 0.7 0.5
O G:MET1584 4.9 46.9 1.0
HA G:PHE1519 4.9 61.6 1.0
CA G:PHE1519 4.9 51.3 1.0
CA G:ASP1521 4.9 55.0 1.0
HA G:MET1584 5.0 57.0 0.7
HA G:MET1584 5.0 57.1 0.3
CA G:TYR1502 5.0 47.8 1.0

Iodine binding site 9 out of 10 in 6mxx

Go back to Iodine Binding Sites List in 6mxx
Iodine binding site 9 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:I1701

b:0.3
occ:0.41
 I1 J:K6P1701 0.0 0.3 0.4
O1 J:K6P1701 0.3 0.7 0.6
C7 J:K6P1701 1.1 0.5 0.6
C6 J:K6P1701 2.1 0.9 0.6
C4 J:K6P1701 2.1 0.0 0.4
N1 J:K6P1701 2.2 0.4 0.6
H1 J:K6P1701 2.4 0.3 0.6
C1 J:K6P1701 2.6 0.6 0.6
H7 J:K6P1701 2.9 0.8 0.6
C8 J:K6P1701 2.9 0.9 0.6
H5 J:K6P1701 2.9 0.6 0.6
H6 J:K6P1701 3.0 0.8 0.6
HB3 J:ASP1521 3.0 59.1 1.0
C3 J:K6P1701 3.0 0.8 0.4
C5 J:K6P1701 3.0 0.9 0.4
H3 J:K6P1701 3.1 0.6 0.4
H4 J:K6P1701 3.1 0.6 0.4
H J:ASP1521 3.2 51.2 1.0
HB3 J:PHE1519 3.3 52.5 1.0
C5 J:K6P1701 3.3 0.8 0.6
H18 J:K6P1701 3.3 0.5 0.4
H17 J:K6P1701 3.3 0.5 0.4
HB3 J:TYR1502 3.5 53.5 1.0
H4 J:K6P1701 3.6 0.4 0.6
HG3 J:MET1584 3.7 68.3 1.0
HB2 J:ASP1520 3.8 54.8 1.0
CB J:ASP1521 3.8 49.2 1.0
C13 J:K6P1701 3.8 0.5 0.4
N J:ASP1521 3.8 43.1 1.0
CG J:ASP1521 3.9 53.7 1.0
H J:ASP1520 3.9 51.1 1.0
C2 J:K6P1701 4.0 0.7 0.6
HD1 J:TYR1502 4.0 56.9 1.0
OD1 J:ASP1521 4.1 55.0 1.0
CB J:PHE1519 4.3 44.1 1.0
OD2 J:ASP1521 4.3 56.0 1.0
H12 J:K6P1701 4.3 0.8 0.4
N J:ASP1520 4.3 42.5 1.0
C2 J:K6P1701 4.3 0.8 0.4
CB J:TYR1502 4.3 44.5 1.0
C6 J:K6P1701 4.4 0.5 0.4
C9 J:K6P1701 4.4 0.3 0.6
HG2 J:MET1584 4.4 68.3 1.0
H16 J:K6P1701 4.4 0.5 0.4
CG J:MET1584 4.4 56.9 1.0
CD1 J:TYR1502 4.4 47.3 1.0
CA J:ASP1521 4.5 45.6 1.0
HD1 J:PHE1519 4.5 51.9 1.0
C4 J:K6P1701 4.5 0.1 0.6
HB2 J:PHE1519 4.5 52.5 1.0
O J:SER1503 4.5 45.6 1.0
HB2 J:ASP1521 4.6 59.1 1.0
H2 J:K6P1701 4.6 0.5 0.6
H9 J:K6P1701 4.6 0.5 0.6
CB J:ASP1520 4.6 45.6 1.0
CG J:TYR1502 4.6 46.7 1.0
N2 J:K6P1701 4.6 0.9 0.4
H6 J:K6P1701 4.7 0.1 0.4
HB2 J:TYR1502 4.7 53.5 1.0
C J:ASP1520 4.7 42.5 1.0
C3 J:K6P1701 4.7 0.3 0.6
CA J:ASP1520 4.8 43.4 1.0
C1 J:K6P1701 4.9 0.3 0.4
SD J:MET1584 4.9 61.8 1.0
HA J:ASP1521 4.9 54.8 1.0
C11 J:K6P1701 4.9 0.1 0.4
CG J:PHE1519 4.9 44.6 1.0
CD1 J:PHE1519 4.9 43.6 1.0
H8 J:K6P1701 4.9 0.5 0.6
C J:PHE1519 4.9 42.9 1.0
N2 J:K6P1701 5.0 0.2 0.6
H12 J:K6P1701 5.0 0.2 0.6
H J:SER1503 5.0 49.7 1.0

Iodine binding site 10 out of 10 in 6mxx

Go back to Iodine Binding Sites List in 6mxx
Iodine binding site 10 out of 10 in the Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:I1701

b:0.5
occ:0.59
 I1 J:K6P1701 0.0 0.5 0.6
C7 J:K6P1701 0.9 0.0 0.4
O1 J:K6P1701 1.1 0.3 0.4
N1 J:K6P1701 1.3 0.5 0.4
H5 J:K6P1701 1.8 0.6 0.4
C4 J:K6P1701 2.1 0.1 0.6
C6 J:K6P1701 2.3 0.5 0.4
C8 J:K6P1701 2.4 1.0 0.4
H7 J:K6P1701 2.5 0.1 0.4
H6 J:K6P1701 2.9 0.1 0.4
H1 J:K6P1701 3.0 0.1 0.4
C3 J:K6P1701 3.0 0.3 0.6
C5 J:K6P1701 3.0 0.8 0.6
C1 J:K6P1701 3.1 0.3 0.4
H18 J:K6P1701 3.1 0.3 0.6
H4 J:K6P1701 3.1 0.4 0.6
H3 J:K6P1701 3.1 0.1 0.6
HB3 I:TYR1502 3.1 58.0 1.0
C5 J:K6P1701 3.3 0.9 0.4
H17 J:K6P1701 3.3 0.3 0.6
H4 J:K6P1701 3.4 0.6 0.4
HB3 I:ASP1521 3.5 62.8 1.0
HB3 I:PHE1519 3.5 64.4 1.0
C13 J:K6P1701 3.6 0.4 0.6
HB2 I:ASP1520 3.6 61.1 1.0
C9 J:K6P1701 3.6 0.8 0.4
H I:ASP1521 3.7 61.4 1.0
HD1 I:TYR1502 3.7 55.0 1.0
H16 J:K6P1701 3.8 0.3 0.6
O I:HOH1820 3.8 45.0 1.0
H9 J:K6P1701 3.8 0.9 0.4
H I:ASP1520 3.8 65.0 1.0
H8 J:K6P1701 3.8 0.9 0.4
CB I:TYR1502 4.0 48.2 1.0
O I:SER1503 4.1 52.8 1.0
N I:ASP1521 4.2 51.1 1.0
CD1 I:TYR1502 4.2 46.1 1.0
HG3 I:MET1584 4.2 85.8 1.0
HD1 I:PHE1519 4.3 66.4 1.0
N I:ASP1520 4.3 54.1 1.0
CB I:ASP1521 4.3 52.2 1.0
C2 J:K6P1701 4.3 0.7 0.6
C6 J:K6P1701 4.3 0.9 0.6
HB2 I:TYR1502 4.4 58.0 1.0
C2 J:K6P1701 4.4 0.8 0.4
H I:SER1503 4.4 61.3 1.0
CG I:TYR1502 4.4 47.4 1.0
CG I:ASP1521 4.5 55.8 1.0
CB I:PHE1519 4.5 53.6 1.0
CB I:ASP1520 4.5 50.9 1.0
C4 J:K6P1701 4.6 0.0 0.4
OD1 I:ASP1521 4.7 58.3 1.0
HG2 I:MET1584 4.7 85.8 1.0
HB3 I:SER1503 4.8 64.3 1.0
CA I:ASP1520 4.8 53.3 1.0
N I:SER1503 4.8 51.0 1.0
C I:ASP1520 4.8 54.6 1.0
CD1 I:PHE1519 4.8 55.2 1.0
C1 J:K6P1701 4.9 0.6 0.6
CA I:ASP1521 4.9 51.9 1.0
OD2 I:ASP1521 4.9 57.7 1.0
O I:MET1584 4.9 57.5 1.0
C10 J:K6P1701 4.9 0.4 0.4
HB2 I:PHE1519 4.9 64.4 1.0
CG I:MET1584 4.9 71.4 1.0
HB3 I:ASP1520 5.0 61.1 1.0
C11 J:K6P1701 5.0 0.5 0.6

Reference:

G.Cui, M.V.Botuyan, G.Mer. Structure of 53BP1 Tandem Tudor Domains in Complex with Small Molecule UNC2991 To Be Published.
Page generated: Sun Dec 13 19:46:28 2020

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