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Iodine in PDB 6ulv: BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1

Protein crystallography data

The structure of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1, PDB code: 6ulv was solved by K.Patel, J.L.Walshe, L.J.Walport, J.P.Mackay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.62 / 2.20
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 112.288, 112.288, 235.579, 90.00, 90.00, 120.00
R / Rfree (%) 19.8 / 23.8

Iodine Binding Sites:

The binding sites of Iodine atom in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 (pdb code 6ulv). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1, PDB code: 6ulv:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in 6ulv

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Iodine binding site 1 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I201

b:53.1
occ:0.66
 CA A:TYR65 4.0 43.0 1.0
N A:TYR65 4.2 44.9 1.0
O A:GLN64 4.2 48.5 1.0
CG2 A:VAL69 4.2 33.7 1.0
CD1 A:TYR65 4.3 52.0 1.0
CB A:TYR65 4.4 42.3 1.0
C A:GLN64 4.4 44.9 1.0
CG A:GLN64 4.4 43.4 1.0
CD A:GLN64 4.5 59.9 1.0
CB A:ARG68 4.5 35.1 1.0
OE1 A:GLN64 4.5 66.4 1.0
CD A:ARG68 4.6 68.2 1.0
CG A:TYR65 4.9 52.3 1.0
CB A:GLN64 4.9 41.7 1.0

Iodine binding site 2 out of 7 in 6ulv

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Iodine binding site 2 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I202

b:50.2
occ:0.50
 NZ A:LYS160 3.6 46.1 1.0
CE A:LYS160 3.6 43.3 1.0
CD1 A:LEU156 4.2 38.8 1.0
O A:HOH335 4.3 50.5 1.0
CG2 A:THR73 4.6 34.7 1.0

Iodine binding site 3 out of 7 in 6ulv

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Iodine binding site 3 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I201

b:66.2
occ:0.63
 CA B:TYR65 3.9 47.1 1.0
CG2 B:VAL69 4.2 48.3 1.0
N B:TYR65 4.2 49.1 1.0
CD B:ARG68 4.2 70.7 1.0
O B:GLN64 4.3 57.2 1.0
CB B:ARG68 4.3 46.5 1.0
CD2 B:TYR65 4.3 49.7 1.0
CB B:TYR65 4.4 46.7 1.0
C B:GLN64 4.4 50.5 1.0
CG B:GLN64 4.5 61.2 1.0
CD B:GLN64 4.5 74.1 1.0
OE1 B:GLN64 4.6 83.5 1.0
CG B:ARG68 4.8 55.6 1.0
CG B:TYR65 4.8 46.1 1.0
CB B:GLN64 4.9 43.4 1.0
NE2 B:GLN64 4.9 73.9 1.0

Iodine binding site 4 out of 7 in 6ulv

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Iodine binding site 4 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I201

b:35.3
occ:0.82
 O C:HOH338 3.2 55.2 1.0
O C:HOH333 3.4 40.0 1.0
N G:TRP4 3.7 30.8 1.0
ND2 C:ASN116 3.9 40.0 1.0
CB G:ASN3 4.0 36.1 1.0
CD C:LYS112 4.1 43.2 1.0
CB G:TRP4 4.2 35.6 1.0
CA G:TRP4 4.2 34.6 1.0
CG C:ASN116 4.3 39.3 1.0
C G:ASN3 4.3 36.8 1.0
CG C:LYS112 4.3 48.4 1.0
CB C:ASN116 4.3 31.2 1.0
CA G:ASN3 4.4 35.0 1.0
CE C:LYS112 4.4 46.0 1.0
O C:LYS112 4.5 35.1 1.0
CB C:LYS112 4.6 42.4 1.0
CG G:ASN3 4.8 46.5 1.0
CD1 G:LEU7 4.8 39.5 1.0
NZ C:LYS112 4.9 54.4 1.0
C C:LYS112 4.9 35.1 1.0
NZ D:LYS91 4.9 59.1 1.0

Iodine binding site 5 out of 7 in 6ulv

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Iodine binding site 5 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I201

b:30.3
occ:0.83
 O D:HOH323 3.5 47.8 1.0
N E:TRP4 3.7 28.1 1.0
O C:HOH322 3.8 38.3 1.0
ND2 D:ASN116 4.0 26.8 1.0
CD D:LYS112 4.0 33.0 1.0
CB E:TRP4 4.1 32.4 1.0
CG D:LYS112 4.1 29.7 1.0
CB E:ASN3 4.1 33.9 1.0
CA E:TRP4 4.1 33.4 1.0
C E:ASN3 4.3 30.1 1.0
CE D:LYS112 4.3 41.5 1.0
O D:LYS112 4.4 29.1 1.0
CB D:LYS112 4.4 32.5 1.0
CA E:ASN3 4.5 30.7 1.0
CG D:ASN116 4.5 35.3 1.0
CB D:ASN116 4.5 25.9 1.0
NZ C:LYS91 4.6 45.4 1.0
CD1 E:LEU7 4.7 29.9 1.0
C D:LYS112 4.7 33.6 1.0
NZ D:LYS112 4.9 45.6 1.0
CG E:ASN3 4.9 40.8 1.0
O D:HOH346 4.9 42.3 1.0
CE C:LYS91 4.9 41.9 1.0
CD1 E:TRP4 4.9 35.5 1.0
CG E:TRP4 5.0 34.2 1.0

Iodine binding site 6 out of 7 in 6ulv

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Iodine binding site 6 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:I101

b:41.6
occ:0.64
 O E:HOH211 3.7 36.4 1.0
CE A:LYS91 3.8 73.1 1.0
CD1 E:TRP1 3.8 59.7 1.0
N E:TRP1 3.8 41.8 1.0
NE1 E:TRP1 3.9 65.0 1.0
CG E:ALY2 3.9 43.5 1.0
CH3 E:ACE0 4.0 34.8 1.0
O E:ALY2 4.0 32.5 1.0
N E:ALY2 4.1 34.6 1.0
NZ A:LYS91 4.2 71.3 1.0
CB E:CYS5 4.3 37.7 1.0
CE E:ALY2 4.3 72.1 1.0
C E:ACE0 4.4 35.0 1.0
CG E:TRP1 4.5 56.4 1.0
CE2 E:TRP1 4.5 65.9 1.0
NZ E:ALY2 4.7 85.1 1.0
C E:ALY2 4.7 37.4 1.0
CD E:ALY2 4.7 55.4 1.0
CA E:ALY2 4.7 37.0 1.0
CA E:TRP1 4.8 45.0 1.0
CB E:ALY2 4.9 38.7 1.0
C E:TRP1 4.9 39.0 1.0
SG E:CYS5 4.9 50.6 1.0
CD2 E:TRP1 4.9 62.9 1.0

Iodine binding site 7 out of 7 in 6ulv

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Iodine binding site 7 out of 7 in the BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:I101

b:46.4
occ:0.63
 N G:TRP1 3.7 41.5 1.0
CD1 G:TRP1 3.7 60.7 1.0
CE B:LYS91 3.8 65.8 1.0
CH3 G:ACE0 3.8 40.5 1.0
O G:HOH207 3.9 37.7 1.0
NE1 G:TRP1 3.9 68.4 1.0
O G:ALY2 3.9 35.0 1.0
N G:ALY2 4.0 39.9 1.0
NZ B:LYS91 4.1 71.3 1.0
CG G:ALY2 4.1 43.0 1.0
C G:ACE0 4.2 39.7 1.0
CB G:CYS5 4.3 43.7 1.0
CG G:TRP1 4.5 56.8 1.0
C G:ALY2 4.6 38.6 1.0
CA G:ALY2 4.7 37.5 1.0
CA G:TRP1 4.8 39.7 1.0
SG G:CYS5 4.8 52.9 1.0
CE2 G:TRP1 4.8 75.5 1.0
C G:TRP1 4.9 38.2 1.0

Reference:

K.Patel, J.L.Walshe, L.J.Walport, J.P.Mackay. BRD4-BD1 in Complex with the Cyclic Peptide 4.2_1 To Be Published.
Page generated: Mon Aug 12 00:23:46 2024

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