Chlorine in PDB 4tor: Crystal Structure of Tankyrase 1 with Iwr-8

All present enzymatic activity of Crystal Structure of Tankyrase 1 with Iwr-8:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 1 with Iwr-8, PDB code: 4tor was solved by H.Chen, X.Zhang, L.Lum, C.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.37 / 1.50
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	108.382, 108.382, 122.215, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 20.7

The structure of Crystal Structure of Tankyrase 1 with Iwr-8 also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Bromine	(Br)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Tankyrase 1 with Iwr-8 (pdb code 4tor). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 23 binding sites of Chlorine where determined in the Crystal Structure of Tankyrase 1 with Iwr-8, PDB code: 4tor:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1403 b:60.1 occ:1.00 H A:LYS1116 2.4 31.5 1.0 HG3 A:LYS1116 2.8 33.0 1.0 HB2 A:LYS1116 3.1 28.2 1.0 N A:LYS1116 3.3 26.3 1.0 HA A:ASP1115 3.3 34.0 1.0 HD2 A:LYS1116 3.3 43.6 1.0 OD1 A:ASP1115 3.4 38.8 1.0 CG A:LYS1116 3.5 27.5 1.0 CB A:LYS1116 3.7 23.5 1.0 CD A:LYS1116 3.8 36.4 1.0 HE3 A:LYS1116 4.0 53.2 1.0 HZ2 A:LYS1116 4.0 60.1 1.0 CA A:LYS1116 4.1 23.5 1.0 CA A:ASP1115 4.1 28.3 1.0 C A:ASP1115 4.2 26.1 1.0 CG A:ASP1115 4.2 34.6 1.0 H A:GLU1117 4.3 27.6 1.0 HG2 A:LYS1116 4.3 33.0 1.0 CE A:LYS1116 4.3 44.4 1.0 HB3 A:LYS1116 4.6 28.2 1.0 NZ A:LYS1116 4.6 50.1 1.0 HD3 A:LYS1116 4.7 43.6 1.0 O A:GLU1114 4.7 33.2 1.0 HA A:LYS1116 4.7 28.1 1.0 CB A:ASP1115 4.8 28.8 1.0 N A:GLU1117 4.9 23.0 1.0

Chlorine binding site 2 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1404 b:28.9 occ:1.00 HZ2 A:LYS1220 2.5 41.0 1.0 O A:HOH1591 2.7 30.5 1.0 H A:ARG1133 2.7 31.3 1.0 HD2 A:TYR1289 2.8 31.7 1.0 HD3 A:ARG1133 3.0 60.5 1.0 HB2 A:ARG1133 3.2 45.8 1.0 HB3 A:ALA1288 3.2 40.9 1.0 ND1 A:HIS1132 3.3 24.1 1.0 HE2 A:TYR1289 3.3 31.5 1.0 NZ A:LYS1220 3.4 34.2 1.0 HB3 A:HIS1132 3.4 30.2 1.0 HA A:HIS1132 3.4 26.2 1.0 N A:ARG1133 3.6 26.1 1.0 HZ1 A:LYS1220 3.6 41.0 1.0 CD2 A:TYR1289 3.6 26.4 1.0 HE A:ARG1133 3.7 62.8 1.0 CE2 A:TYR1289 3.8 26.2 1.0 CD A:ARG1133 3.9 50.4 1.0 HZ3 A:LYS1220 3.9 41.0 1.0 CB A:HIS1132 4.0 25.1 1.0 HE2 A:LYS1220 4.0 39.3 1.0 CA A:HIS1132 4.0 21.9 1.0 CB A:ARG1133 4.0 38.2 1.0 CG A:HIS1132 4.0 24.7 1.0 CB A:ALA1288 4.1 34.1 1.0 NE A:ARG1133 4.1 52.3 1.0 CE A:LYS1220 4.2 32.8 1.0 HB2 A:ALA1288 4.3 40.9 1.0 HE3 A:LYS1220 4.3 39.3 1.0 CE1 A:HIS1132 4.3 21.8 1.0 C A:HIS1132 4.3 23.5 1.0 HE22 A:GLN1223 4.3 23.2 1.0 HB1 A:ALA1288 4.4 40.9 1.0 CA A:ARG1133 4.4 30.7 1.0 HE1 A:HIS1132 4.4 26.2 1.0 CG A:ARG1133 4.5 46.2 1.0 HD2 A:ARG1133 4.6 60.5 1.0 O A:HOH1632 4.6 36.8 1.0 H A:ALA1288 4.6 34.1 1.0 H A:ASP1134 4.6 33.4 1.0 HG3 A:ARG1133 4.7 55.4 1.0 HB2 A:TYR1289 4.7 25.4 1.0 H A:TYR1289 4.8 26.7 1.0 HB3 A:ARG1133 4.8 45.8 1.0 CG A:TYR1289 4.8 23.6 1.0 HB2 A:HIS1132 4.9 30.2 1.0 OE1 A:GLN1223 4.9 22.5 1.0

Chlorine binding site 3 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1405 b:26.4 occ:1.00 HH22 A:ARG1149 2.6 33.4 1.0 HE1 A:HIS1246 2.9 29.7 1.0 NH2 A:ARG1149 3.5 27.8 1.0 HG21 A:ILE1148 3.5 20.4 1.0 HH12 A:ARG1149 3.6 37.7 1.0 CE1 A:HIS1246 3.7 24.8 1.0 HH21 A:ARG1149 3.9 33.4 1.0 HG23 A:ILE1148 4.1 20.4 1.0 CG2 A:ILE1148 4.1 17.0 1.0 ND1 A:HIS1246 4.2 20.7 1.0 NH1 A:ARG1149 4.2 31.4 1.0 HG22 A:ILE1148 4.3 20.4 1.0 CZ A:ARG1149 4.3 27.5 1.0 O A:HOH1520 4.5 20.5 1.0 HD13 A:ILE1148 4.6 34.8 1.0 NE2 A:HIS1246 4.9 22.6 1.0

Chlorine binding site 4 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1406 b:20.1 occ:1.00 HE A:ARG1159 2.4 28.7 1.0 HH11 A:ARG1159 2.8 28.4 1.0 H A:ASN1155 2.9 22.2 1.0 HG13 A:VAL1154 2.9 28.2 1.0 HA A:VAL1154 3.1 21.7 1.0 HB2 A:ARG1159 3.2 22.1 1.0 NE A:ARG1159 3.3 23.9 1.0 NH1 A:ARG1159 3.5 23.7 1.0 N A:ASN1155 3.6 18.5 1.0 OH A:TYR1301 3.6 18.1 1.0 CG1 A:VAL1154 3.7 23.5 1.0 HH A:TYR1301 3.7 21.7 1.0 HG2 A:ARG1159 3.7 27.0 1.0 HG12 A:VAL1154 3.8 28.2 1.0 CZ A:ARG1159 3.9 24.5 1.0 CB A:ARG1159 3.9 18.4 1.0 CA A:VAL1154 3.9 18.1 1.0 HA A:LYS1156 4.0 30.7 1.0 HB3 A:ARG1159 4.0 22.1 1.0 O A:ASN1155 4.0 17.9 1.0 C A:ASN1155 4.1 19.9 1.0 C A:VAL1154 4.2 18.5 1.0 CG A:ARG1159 4.2 22.5 1.0 HH12 A:ARG1159 4.3 28.4 1.0 CD A:ARG1159 4.3 23.2 1.0 O A:HOH1677 4.4 39.2 1.0 O A:HOH1593 4.4 33.9 1.0 CB A:VAL1154 4.4 21.6 1.0 CZ A:TYR1301 4.4 17.8 1.0 CA A:ASN1155 4.5 19.0 1.0 HG11 A:VAL1154 4.5 28.2 1.0 HG22 A:VAL1154 4.5 30.6 1.0 N A:LYS1156 4.5 23.1 1.0 O A:VAL1153 4.6 17.3 1.0 CA A:LYS1156 4.7 25.6 1.0 HE2 A:TYR1301 4.7 20.6 1.0 HD2 A:ARG1159 4.9 27.8 1.0 CE2 A:TYR1301 4.9 17.2 1.0 HD3 A:ARG1159 4.9 27.8 1.0 H A:LYS1156 5.0 27.7 1.0

Chlorine binding site 5 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1407 b:15.0 occ:1.00 H A:ALA1191 2.8 20.0 1.0 HA A:PHE1188 2.9 13.8 1.0 HB2 A:ALA1191 3.1 21.6 1.0 HB3 A:ASN1190 3.2 30.5 1.0 O A:HOH1604 3.3 25.6 1.0 N A:ALA1191 3.5 16.7 1.0 HD1 A:PHE1188 3.6 18.4 1.0 HB3 A:ALA1191 3.7 21.6 1.0 CA A:PHE1188 3.8 11.5 1.0 H A:ASN1190 3.8 19.8 1.0 CB A:ALA1191 3.8 18.0 1.0 O A:PRO1187 4.0 15.2 1.0 C A:PHE1188 4.0 12.6 1.0 O A:PHE1188 4.0 13.4 1.0 CB A:ASN1190 4.0 25.4 1.0 N A:ASN1190 4.2 16.5 1.0 HB3 A:PHE1188 4.2 16.4 1.0 CA A:ALA1191 4.3 17.1 1.0 HB2 A:ASN1190 4.4 30.5 1.0 C A:ASN1190 4.4 17.4 1.0 HD22 A:ASN1190 4.4 48.7 1.0 CA A:ASN1190 4.4 17.6 1.0 CD1 A:PHE1188 4.4 15.4 1.0 CB A:PHE1188 4.5 13.7 1.0 O A:HOH1534 4.5 18.7 1.0 HA A:ALA1191 4.6 20.5 1.0 HB1 A:ALA1191 4.6 21.6 1.0 N A:ILE1189 4.7 15.3 1.0 N A:PHE1188 4.8 11.8 1.0 C A:PRO1187 4.8 14.6 1.0 H A:ILE1189 4.9 18.3 1.0 CG A:PHE1188 5.0 14.3 1.0

Chlorine binding site 6 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1403 b:23.5 occ:1.00 HD3 B:LYS1195 2.9 49.9 1.0 HA B:ALA1191 3.1 18.7 1.0 HB1 B:ALA1191 3.5 17.8 1.0 CD B:LYS1195 3.7 41.5 1.0 HG2 B:LYS1195 3.8 39.9 1.0 HD2 B:LYS1195 3.8 49.9 1.0 HB3 B:LYS1195 3.9 32.7 1.0 HB2 B:ALA1191 3.9 17.8 1.0 CA B:ALA1191 3.9 15.6 1.0 HB2 B:HIS1194 3.9 21.8 1.0 CB B:ALA1191 4.0 14.9 1.0 CG B:LYS1195 4.2 33.2 1.0 O B:ALA1191 4.3 17.8 1.0 CB B:LYS1195 4.6 27.2 1.0 HB3 B:HIS1194 4.6 21.8 1.0 C B:ALA1191 4.6 16.2 1.0 CB B:HIS1194 4.7 18.2 1.0 HE2 B:LYS1195 4.8 52.7 1.0 CE B:LYS1195 4.9 43.9 1.0 H B:LYS1195 4.9 20.4 1.0 HB3 B:ALA1191 4.9 17.8 1.0

Chlorine binding site 7 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1404 b:18.5 occ:1.00 HE B:ARG1159 2.5 29.3 1.0 HH11 B:ARG1159 2.8 29.7 1.0 HG13 B:VAL1154 2.9 24.2 1.0 H B:ASN1155 2.9 20.9 1.0 HA B:VAL1154 3.1 21.5 1.0 HB2 B:ARG1159 3.2 22.3 1.0 NE B:ARG1159 3.3 24.4 1.0 NH1 B:ARG1159 3.6 24.8 1.0 N B:ASN1155 3.6 17.4 1.0 OH B:TYR1301 3.7 19.4 1.0 HH B:TYR1301 3.7 23.3 1.0 CG1 B:VAL1154 3.8 20.2 1.0 HG2 B:ARG1159 3.8 25.1 1.0 CZ B:ARG1159 3.9 24.7 1.0 HG12 B:VAL1154 3.9 24.2 1.0 HA B:LYS1156 3.9 26.3 1.0 CA B:VAL1154 3.9 17.9 1.0 CB B:ARG1159 4.0 18.6 1.0 O B:ASN1155 4.0 20.0 1.0 HB3 B:ARG1159 4.1 22.3 1.0 C B:ASN1155 4.1 17.4 1.0 HG22 B:VAL1154 4.2 28.2 1.0 CG B:ARG1159 4.2 20.9 1.0 C B:VAL1154 4.2 18.1 1.0 O B:HOH1672 4.3 35.4 1.0 HH12 B:ARG1159 4.3 29.7 1.0 CD B:ARG1159 4.3 21.5 1.0 CB B:VAL1154 4.4 20.9 1.0 O B:HOH1653 4.5 29.6 1.0 CZ B:TYR1301 4.5 16.9 1.0 N B:LYS1156 4.5 21.6 1.0 HG11 B:VAL1154 4.5 24.2 1.0 CA B:ASN1155 4.5 16.7 1.0 O B:VAL1153 4.6 18.6 1.0 CA B:LYS1156 4.7 21.9 1.0 CG2 B:VAL1154 4.8 23.5 1.0 HE2 B:TYR1301 4.8 18.8 1.0 HD3 B:ARG1159 4.9 25.8 1.0 H B:LYS1156 4.9 25.9 1.0 HD2 B:ARG1159 4.9 25.8 1.0 CE2 B:TYR1301 5.0 15.6 1.0

Chlorine binding site 8 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1405 b:24.3 occ:1.00 H B:ARG1133 2.6 26.8 1.0 O B:HOH1602 2.9 24.9 1.0 O B:HOH1537 3.0 35.7 1.0 HB3 B:ALA1288 3.0 38.2 1.0 HD2 B:TYR1289 3.1 22.5 1.0 HB3 B:HIS1132 3.3 26.4 1.0 HB2 B:ARG1133 3.3 34.5 1.0 HA B:HIS1132 3.3 25.0 1.0 ND1 B:HIS1132 3.3 22.8 1.0 HE2 B:TYR1289 3.4 25.5 1.0 N B:ARG1133 3.4 22.3 1.0 HG3 B:ARG1133 3.7 39.5 1.0 CB B:ALA1288 3.8 31.9 1.0 CD2 B:TYR1289 3.8 18.7 1.0 CB B:HIS1132 3.9 22.0 1.0 HB2 B:ALA1288 3.9 38.2 1.0 CA B:HIS1132 3.9 20.8 1.0 CE2 B:TYR1289 3.9 21.2 1.0 CG B:HIS1132 4.0 19.9 1.0 CB B:ARG1133 4.1 28.8 1.0 HB1 B:ALA1288 4.1 38.2 1.0 C B:HIS1132 4.2 21.1 1.0 HE22 B:GLN1223 4.3 19.1 1.0 HD2 B:ARG1133 4.3 37.8 1.0 CG B:ARG1133 4.3 32.9 1.0 CA B:ARG1133 4.4 25.3 1.0 CE1 B:HIS1132 4.4 20.9 1.0 H B:ASP1134 4.5 29.8 1.0 HE1 B:HIS1132 4.6 25.1 1.0 H B:ALA1288 4.7 29.2 1.0 HB2 B:HIS1132 4.8 26.4 1.0 CD B:ARG1133 4.8 31.5 1.0 HB3 B:ARG1133 4.9 34.5 1.0 NE2 B:GLN1223 5.0 15.9 1.0

Chlorine binding site 9 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1406 b:15.8 occ:1.00 H B:ALA1191 2.8 19.1 1.0 HA B:PHE1188 2.9 16.0 1.0 HB3 B:ASN1190 2.9 33.2 1.0 HB2 B:ALA1191 3.2 17.8 1.0 O B:HOH1605 3.2 22.3 1.0 N B:ALA1191 3.5 15.9 1.0 HD1 B:PHE1188 3.5 18.6 1.0 H B:ASN1190 3.7 18.8 1.0 CA B:PHE1188 3.7 13.3 1.0 CB B:ASN1190 3.8 27.7 1.0 HB3 B:ALA1191 3.8 17.8 1.0 CB B:ALA1191 3.9 14.9 1.0 C B:PHE1188 4.0 13.4 1.0 O B:PHE1188 4.0 12.9 1.0 O B:PRO1187 4.0 14.8 1.0 HB2 B:ASN1190 4.0 33.2 1.0 N B:ASN1190 4.1 15.7 1.0 HB3 B:PHE1188 4.2 16.8 1.0 CA B:ALA1191 4.3 15.6 1.0 CA B:ASN1190 4.3 19.2 1.0 C B:ASN1190 4.3 19.1 1.0 CD1 B:PHE1188 4.4 15.5 1.0 HD22 B:ASN1190 4.4 48.1 1.0 CB B:PHE1188 4.5 14.0 1.0 O B:HOH1533 4.6 17.4 1.0 HA B:ALA1191 4.6 18.7 1.0 N B:ILE1189 4.7 14.6 1.0 HB1 B:ALA1191 4.7 17.8 1.0 N B:PHE1188 4.8 13.7 1.0 C B:PRO1187 4.8 14.7 1.0 CG B:ASN1190 4.9 41.1 1.0 CG B:PHE1188 4.9 14.1 1.0 ND2 B:ASN1190 5.0 40.1 1.0 H B:ILE1189 5.0 17.5 1.0

Chlorine binding site 10 out of 23 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1407 b:30.2 occ:1.00 H B:ALA1271 2.5 18.9 1.0 O A:HOH1628 2.6 36.5 1.0 HB2 B:TYR1295 2.8 17.9 1.0 HB3 B:ALA1271 2.8 21.3 1.0 O B:HOH1583 3.1 15.6 1.0 HB2 B:ALA1271 3.2 21.3 1.0 O B:HOH1634 3.2 27.5 1.0 N B:ALA1271 3.3 15.8 1.0 HB3 B:HIS1270 3.4 18.4 1.0 CB B:ALA1271 3.4 17.8 1.0 HG3 B:ARG1296 3.6 25.3 1.0 HG2 A:ARG1200 3.6 20.1 1.0 O A:HOH1673 3.7 43.1 1.0 CB B:TYR1295 3.8 14.9 1.0 HD3 A:ARG1200 3.8 23.4 1.0 O B:HOH1598 3.9 20.4 1.0 HE B:ARG1296 3.9 31.6 1.0 CA B:ALA1271 3.9 16.1 1.0 HA B:HIS1270 4.0 18.2 1.0 HB3 B:TYR1295 4.0 17.9 1.0 HD1 B:TYR1295 4.1 17.2 1.0 HD2 B:ARG1296 4.1 31.8 1.0 HG3 A:ARG1200 4.2 20.1 1.0 CB B:HIS1270 4.2 15.3 1.0 HB1 B:ALA1271 4.3 21.3 1.0 H B:TYR1295 4.3 16.2 1.0 CG A:ARG1200 4.3 16.7 1.0 C B:HIS1270 4.3 16.3 1.0 HA B:HIS1276 4.4 15.7 1.0 CA B:HIS1270 4.4 15.2 1.0 CG B:ARG1296 4.5 21.1 1.0 CD A:ARG1200 4.5 19.5 1.0 CD B:ARG1296 4.6 26.5 1.0 NE B:ARG1296 4.6 26.4 1.0 CG B:TYR1295 4.6 14.4 1.0 CD1 B:TYR1295 4.6 14.3 1.0 CA B:TYR1295 4.6 14.6 1.0 C B:TYR1295 4.7 14.6 1.0 HA B:ALA1271 4.7 19.3 1.0 O B:ALA1271 4.7 14.7 1.0 HB2 B:HIS1270 4.7 18.4 1.0 OE1 A:GLU1199 4.7 30.4 1.0 C B:ALA1271 4.8 14.8 1.0 N B:TYR1295 4.8 13.5 1.0 O B:TYR1295 4.8 15.5 1.0 HH21 B:ARG1165 4.9 28.8 1.0 O B:HIS1276 4.9 15.1 1.0 O B:HIS1275 4.9 14.6 1.0 HD2 A:ARG1200 5.0 23.4 1.0

O.Kulak, H.Chen, B.Holohan, X.Wu, H.He, D.Borek, Z.Otwinowski, K.Yamaguchi, L.A.Garofalo, Z.Ma, W.Wright, C.Chen, J.W.Shay, X.Zhang, L.Lum. Disruption of Wnt/ Beta-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of Tankyrase Inhibition in Human Cells. Mol.Cell.Biol. 2015.
ISSN: ESSN 1098-5549
PubMed: 25939383
DOI: 10.1128/MCB.00392-15