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Iodine in PDB 4tki: Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201., PDB code: 4tki was solved by W.Qiu, R.Lam, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, N.Y.Chirgadze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.39 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.010, 79.470, 153.290, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.8

Other elements in 4tki:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. (pdb code 4tki). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201., PDB code: 4tki:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 10 in 4tki

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Iodine binding site 1 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1202

b:36.6
occ:1.00
 IAE A:33E1202 0.0 36.6 1.0
CAJ A:33E1202 2.1 24.9 1.0
OAC A:33E1202 2.7 29.1 1.0
CAF A:33E1202 3.0 22.8 1.0
CAL A:33E1202 3.1 24.3 1.0
NAM A:33E1202 3.3 24.0 1.0
CE2 A:TYR1071 3.7 18.7 1.0
CE A:LYS1067 3.8 16.4 1.0
OE1 A:GLU1138 3.8 29.1 1.0
CB A:TYR1060 4.0 17.5 1.0
CZ A:TYR1071 4.1 24.7 1.0
CD2 A:TYR1071 4.2 18.4 1.0
OH A:TYR1071 4.3 29.3 1.0
CAG A:33E1202 4.3 23.7 1.0
CB A:GLU1138 4.4 18.5 1.0
CD A:GLU1138 4.4 25.4 1.0
CAH A:33E1202 4.4 24.4 1.0
CD2 A:TYR1060 4.5 19.8 1.0
OAD A:33E1202 4.6 21.1 1.0
CG A:LYS1067 4.6 19.9 1.0
CG A:TYR1060 4.6 18.5 1.0
NZ A:LYS1067 4.6 33.2 1.0
CD A:LYS1067 4.6 20.5 1.0
O A:PHE1061 4.7 15.2 1.0
O A:HOH1339 4.8 27.1 1.0
CE1 A:TYR1071 4.9 18.2 1.0
CAK A:33E1202 4.9 28.7 1.0
C A:TYR1060 4.9 16.2 1.0
CG A:GLU1138 5.0 18.0 1.0

Iodine binding site 2 out of 10 in 4tki

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Iodine binding site 2 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1203

b:44.2
occ:1.00
 IAE A:33E1203 0.0 44.2 1.0
CAJ A:33E1203 2.1 37.0 1.0
CAF A:33E1203 3.0 35.6 1.0
O A:GLY1043 3.1 16.1 1.0
CAL A:33E1203 3.1 39.1 1.0
OAC A:33E1203 3.2 46.8 1.0
NAM A:33E1203 3.5 43.8 1.0
CB A:ASP1045 3.9 15.6 1.0
O A:HOH1358 4.0 34.7 1.0
CG1 A:ILE1039 4.0 18.7 1.0
CB A:ALA1038 4.1 22.8 1.0
N A:ASP1045 4.2 15.2 1.0
N A:ILE1039 4.2 18.9 1.0
C A:ALA1038 4.2 24.5 1.0
C A:GLY1043 4.2 16.9 1.0
CA A:ILE1039 4.3 17.4 1.0
O A:ALA1038 4.3 24.7 1.0
CAG A:33E1203 4.4 36.3 1.0
CAH A:33E1203 4.4 36.2 1.0
C3 A:IPA1205 4.5 16.9 1.0
C A:PHE1044 4.5 17.5 1.0
CA A:PHE1044 4.6 14.0 1.0
OAD A:33E1203 4.7 44.6 1.0
CD2 A:HIS1048 4.7 23.1 1.0
CA A:ASP1045 4.7 15.0 1.0
CB A:ILE1039 4.8 19.2 1.0
CA A:ALA1038 4.9 23.0 1.0
N A:PHE1044 4.9 14.7 1.0
CAK A:33E1203 4.9 35.4 1.0
CB A:LYS1042 5.0 25.6 1.0

Iodine binding site 3 out of 10 in 4tki

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Iodine binding site 3 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1204

b:86.6
occ:1.00
 IAE A:33E1204 0.0 86.6 1.0
CAJ A:33E1204 2.1 71.2 1.0
CAF A:33E1204 3.0 66.0 1.0
OAC A:33E1204 3.0 51.2 1.0
CAL A:33E1204 3.1 61.0 1.0
NAM A:33E1204 3.5 55.2 1.0
CD1 A:TRP1006 3.6 22.1 1.0
NZ A:LYS1003 3.7 67.4 1.0
NE1 A:TRP1006 3.9 22.1 1.0
CD A:LYS1003 3.9 62.0 1.0
CAG A:33E1204 4.3 61.5 1.0
CG A:TRP1006 4.3 19.7 1.0
O A:HOH1366 4.4 38.0 1.0
CAH A:33E1204 4.4 59.0 1.0
CE A:LYS1003 4.4 60.7 1.0
OE1 A:GLU1007 4.4 77.8 1.0
OAD A:33E1204 4.8 58.0 1.0
CE2 A:TRP1006 4.9 23.4 1.0
CAK A:33E1204 4.9 59.4 1.0
CB A:TRP1006 5.0 19.0 1.0

Iodine binding site 4 out of 10 in 4tki

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Iodine binding site 4 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1202

b:44.7
occ:1.00
 IAE B:33E1202 0.0 44.7 1.0
CAJ B:33E1202 2.1 44.3 1.0
OAC B:33E1202 3.0 55.4 1.0
CAF B:33E1202 3.0 42.8 1.0
O B:GLY1043 3.0 19.4 1.0
CAL B:33E1202 3.1 45.4 1.0
NAM B:33E1202 3.4 50.7 1.0
O B:HOH1358 3.6 24.0 1.0
CB B:ASP1045 3.9 18.3 1.0
CG1 B:ILE1039 4.1 22.0 1.0
O B:ALA1038 4.2 22.7 1.0
C B:GLY1043 4.2 22.0 1.0
C B:ALA1038 4.2 24.6 1.0
N B:ILE1039 4.2 19.9 1.0
CA B:ILE1039 4.3 18.7 1.0
N B:ASP1045 4.3 16.7 1.0
CB B:ALA1038 4.3 24.1 1.0
CAG B:33E1202 4.4 41.6 1.0
CAH B:33E1202 4.4 43.4 1.0
C B:PHE1044 4.6 20.0 1.0
CA B:PHE1044 4.6 16.2 1.0
ND1 B:HIS1048 4.7 22.9 1.0
OAD B:33E1202 4.7 52.4 1.0
CA B:ASP1045 4.8 16.6 1.0
CB B:ILE1039 4.8 21.1 1.0
N B:PHE1044 4.9 18.2 1.0
CB B:LYS1042 4.9 26.6 1.0
CAK B:33E1202 4.9 42.0 1.0
CA B:ALA1038 4.9 23.1 1.0
OD2 B:ASP1045 5.0 25.0 1.0

Iodine binding site 5 out of 10 in 4tki

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Iodine binding site 5 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1203

b:40.0
occ:1.00
 IAE B:33E1203 0.0 40.0 1.0
CAJ B:33E1203 2.1 34.1 1.0
OAC B:33E1203 2.9 37.0 1.0
CAF B:33E1203 3.0 33.0 1.0
CAL B:33E1203 3.1 28.1 1.0
NAM B:33E1203 3.4 29.5 1.0
CE1 B:TYR1071 3.8 17.7 1.0
CE B:LYS1067 3.8 29.0 1.0
OE1 B:GLU1138 4.0 31.1 1.0
CB B:TYR1060 4.0 15.3 1.0
CZ B:TYR1071 4.1 25.6 1.0
OH B:TYR1071 4.2 27.1 1.0
O B:HOH1351 4.3 20.8 1.0
CAG B:33E1203 4.3 32.4 1.0
CB B:GLU1138 4.4 23.3 1.0
CD1 B:TYR1071 4.4 16.1 1.0
CAH B:33E1203 4.4 25.3 1.0
CG B:LYS1067 4.4 18.7 1.0
CD B:GLU1138 4.5 39.6 1.0
CD2 B:TYR1060 4.6 14.9 1.0
CD B:LYS1067 4.6 31.2 1.0
OAD B:33E1203 4.6 26.9 1.0
CG B:TYR1060 4.7 14.8 1.0
O B:PHE1061 4.7 14.2 1.0
OE2 B:GLU1138 4.8 23.0 1.0
CAK B:33E1203 4.9 30.7 1.0
C B:TYR1060 4.9 15.3 1.0
CE2 B:TYR1071 4.9 18.8 1.0
NZ B:LYS1067 4.9 25.8 1.0
N B:PHE1061 5.0 11.2 1.0
C B:PHE1061 5.0 16.1 1.0
CB B:ALA1062 5.0 13.5 1.0

Iodine binding site 6 out of 10 in 4tki

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Iodine binding site 6 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I1202

b:38.6
occ:1.00
 IAE C:33E1202 0.0 38.6 1.0
CAJ C:33E1202 2.1 31.8 1.0
OAC C:33E1202 2.8 35.0 1.0
CAF C:33E1202 3.0 26.5 1.0
CAL C:33E1202 3.2 30.0 1.0
NAM C:33E1202 3.4 25.8 1.0
CE2 C:TYR1071 3.8 22.6 1.0
CE C:LYS1067 3.8 23.0 1.0
OE1 C:GLU1138 3.9 18.7 1.0
CB C:TYR1060 4.0 14.8 1.0
CZ C:TYR1071 4.1 27.3 1.0
OH C:TYR1071 4.2 26.9 1.0
CB C:GLU1138 4.3 16.9 1.0
CD C:GLU1138 4.3 26.7 1.0
CAG C:33E1202 4.4 24.6 1.0
CD2 C:TYR1071 4.5 22.1 1.0
CAH C:33E1202 4.5 24.8 1.0
O C:HOH1385 4.5 39.1 1.0
CD2 C:TYR1060 4.5 15.0 1.0
CG C:LYS1067 4.6 27.4 1.0
O C:PHE1061 4.6 14.0 1.0
CD C:LYS1067 4.6 18.9 1.0
OE2 C:GLU1138 4.7 21.0 1.0
OAD C:33E1202 4.7 23.4 1.0
CG C:TYR1060 4.7 13.8 1.0
NZ C:LYS1067 4.7 20.1 1.0
O C:HOH1350 4.8 35.2 1.0
C C:PHE1061 4.9 16.2 1.0
C C:TYR1060 4.9 18.7 1.0
CG C:GLU1138 4.9 20.4 1.0
N C:PHE1061 4.9 14.2 1.0
CAK C:33E1202 4.9 25.6 1.0
CB C:ALA1062 5.0 14.4 1.0
O C:HOH1325 5.0 31.3 1.0

Iodine binding site 7 out of 10 in 4tki

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Iodine binding site 7 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I1203

b:58.9
occ:1.00
 IAE C:33E1203 0.0 58.9 1.0
CAJ C:33E1203 2.1 58.3 1.0
O C:GLY1043 2.9 19.3 1.0
OAC C:33E1203 3.0 65.4 1.0
CAF C:33E1203 3.0 55.8 1.0
CAL C:33E1203 3.2 58.3 1.0
NAM C:33E1203 3.4 62.9 1.0
CB C:ASP1045 4.0 17.2 1.0
CG1 C:ILE1039 4.0 22.3 1.0
O C:HOH1338 4.1 27.6 1.0
C C:GLY1043 4.1 19.7 1.0
CA C:ILE1039 4.3 19.9 1.0
N C:ASP1045 4.3 15.6 1.0
C1 C:IPA1204 4.3 19.0 1.0
N C:ILE1039 4.3 22.2 1.0
C C:ALA1038 4.4 25.8 1.0
CAG C:33E1203 4.4 54.8 1.0
O C:ALA1038 4.4 24.2 1.0
CAH C:33E1203 4.4 54.5 1.0
CD2 C:HIS1048 4.5 30.4 1.0
CB C:ALA1038 4.5 26.4 1.0
C C:PHE1044 4.5 18.0 1.0
CA C:PHE1044 4.6 13.7 1.0
OAD C:33E1203 4.7 65.1 1.0
CB C:ILE1039 4.8 22.7 1.0
N C:PHE1044 4.8 15.1 1.0
CB C:LYS1042 4.8 26.1 1.0
CA C:ASP1045 4.8 15.1 1.0
N C:GLY1043 4.9 20.8 1.0
CAK C:33E1203 4.9 53.8 1.0

Iodine binding site 8 out of 10 in 4tki

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Iodine binding site 8 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I1202

b:52.0
occ:1.00
 IAE D:33E1202 0.0 52.0 1.0
CAJ D:33E1202 2.1 47.6 1.0
OAC D:33E1202 2.8 42.5 1.0
CAF D:33E1202 3.0 47.6 1.0
OE1 D:GLU1138 3.1 32.8 1.0
CAL D:33E1202 3.1 40.3 1.0
NAM D:33E1202 3.3 37.2 1.0
CE2 D:TYR1071 3.7 24.4 1.0
CE D:LYS1067 3.9 37.0 1.0
CB D:TYR1060 3.9 22.3 1.0
CD D:GLU1138 4.0 59.8 1.0
CZ D:TYR1071 4.1 32.9 1.0
OH D:TYR1071 4.1 35.1 1.0
CD2 D:TYR1071 4.3 22.3 1.0
CB D:GLU1138 4.3 34.2 1.0
CD2 D:TYR1060 4.3 25.1 1.0
CAG D:33E1202 4.4 46.1 1.0
CAH D:33E1202 4.4 39.7 1.0
NZ D:LYS1067 4.5 41.9 1.0
CG D:TYR1060 4.5 24.0 1.0
CD D:LYS1067 4.5 38.2 1.0
O D:HOH1341 4.6 41.7 1.0
OAD D:33E1202 4.6 30.2 1.0
CG D:LYS1067 4.7 29.2 1.0
OE2 D:GLU1138 4.8 46.8 1.0
CG D:GLU1138 4.8 46.1 1.0
O D:PHE1061 4.9 20.6 1.0
CAK D:33E1202 4.9 44.3 1.0
C D:TYR1060 4.9 24.3 1.0
CE1 D:TYR1071 4.9 24.9 1.0
O D:HOH1411 4.9 41.5 1.0

Iodine binding site 9 out of 10 in 4tki

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Iodine binding site 9 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I1203

b:50.6
occ:1.00
 IAE D:33E1203 0.0 50.6 1.0
CAJ D:33E1203 2.1 49.8 1.0
CAF D:33E1203 3.0 49.5 1.0
O D:GLY1043 3.0 22.7 1.0
CAL D:33E1203 3.2 50.5 1.0
OAC D:33E1203 3.2 55.4 1.0
NAM D:33E1203 3.5 53.4 1.0
O D:HOH1391 4.1 22.2 1.0
CB D:ASP1045 4.1 21.1 1.0
CG1 D:ILE1039 4.1 27.7 1.0
N D:ASP1045 4.1 18.4 1.0
O D:HOH1367 4.2 25.0 1.0
C D:GLY1043 4.2 24.5 1.0
N D:ILE1039 4.2 27.9 1.0
CA D:ILE1039 4.3 26.1 1.0
CAG D:33E1203 4.3 50.0 1.0
CB D:ALA1038 4.3 30.9 1.0
C D:ALA1038 4.3 30.8 1.0
CAH D:33E1203 4.4 49.7 1.0
C D:PHE1044 4.5 22.8 1.0
CA D:PHE1044 4.5 19.9 1.0
O D:ALA1038 4.5 27.4 1.0
CB D:LYS1042 4.7 28.0 1.0
ND1 D:HIS1048 4.7 31.6 1.0
O D:HOH1374 4.7 38.5 1.0
OAD D:33E1203 4.7 54.5 1.0
CA D:ASP1045 4.8 18.6 1.0
N D:PHE1044 4.8 20.9 1.0
CB D:ILE1039 4.8 27.8 1.0
CAK D:33E1203 4.9 50.1 1.0

Iodine binding site 10 out of 10 in 4tki

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Iodine binding site 10 out of 10 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I1204

b:83.7
occ:1.00
 IAE D:33E1204 0.0 83.7 1.0
CAJ D:33E1204 2.1 70.0 1.0
OAC D:33E1204 2.9 44.4 1.0
CAF D:33E1204 3.0 66.0 1.0
CAL D:33E1204 3.1 60.4 1.0
NAM D:33E1204 3.4 50.4 1.0
O D:HOH1303 3.8 36.8 1.0
CD1 D:TRP1006 3.8 22.6 1.0
CG D:LYS1003 4.0 59.1 1.0
CAG D:33E1204 4.4 62.2 1.0
CAH D:33E1204 4.4 59.9 1.0
NE1 D:TRP1006 4.4 22.1 1.0
CG D:TRP1006 4.4 20.1 1.0
OAD D:33E1204 4.7 48.5 1.0
CA D:LYS1003 4.8 26.5 1.0
CB D:TRP1006 4.8 18.9 1.0
CB D:LYS1003 4.9 30.4 1.0
CAK D:33E1204 4.9 59.7 1.0

Reference:

W.Qiu, R.Lam, O.Voytyuk, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, R.Rottapel, N.Y.Chirgadze. Insights Into the Binding of Parp Inhibitors to the Catalytic Domain of Human Tankyrase-2 Acta Crystallogr.,Sect.D V. D70 2740 2014.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714017660
Page generated: Sun Aug 11 19:50:00 2024

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