Zinc in PDB 4tki: 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;

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

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

Iodine

(I)

10 atoms

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201., PDB code: 4tki:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn1201 b:29.6 occ:1.00 SG A:CYS1089 2.2 23.8 1.0 SG A:CYS1092 2.3 26.2 1.0 SG A:CYS1081 2.3 24.7 1.0 ND1 A:HIS1084 2.3 38.4 1.0 CB A:CYS1092 3.1 23.0 1.0 CE1 A:HIS1084 3.1 37.5 1.0 CB A:CYS1081 3.2 21.4 1.0 CB A:CYS1089 3.3 20.3 1.0 CG A:HIS1084 3.3 36.1 1.0 CB A:HIS1084 3.7 32.4 1.0 N A:CYS1092 3.8 22.6 1.0 N A:HIS1084 4.0 32.6 1.0 CA A:CYS1092 4.0 22.9 1.0 CG2 A:VAL1083 4.1 39.3 1.0 O A:HOH1406 4.2 37.0 1.0 NE2 A:HIS1084 4.3 37.8 1.0 O A:HOH1392 4.4 41.6 1.0 CD2 A:HIS1084 4.4 37.6 1.0 CA A:HIS1084 4.5 31.5 1.0 CA A:CYS1081 4.6 21.4 1.0 CA A:CYS1089 4.7 20.1 1.0 O A:HOH1327 4.8 44.2 1.0 CB A:ILE1091 4.8 23.6 1.0 C A:ILE1091 4.9 25.8 1.0 C A:VAL1083 4.9 37.1 1.0 O A:HOH1346 4.9 27.2 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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 B:Zn1201 b:35.2 occ:1.00 SG B:CYS1089 2.1 24.1 1.0 ND1 B:HIS1084 2.2 42.0 1.0 SG B:CYS1081 2.2 31.3 1.0 SG B:CYS1092 2.3 34.0 1.0 CE1 B:HIS1084 3.1 41.7 1.0 CB B:CYS1081 3.1 27.0 1.0 CG B:HIS1084 3.2 39.8 1.0 CB B:CYS1092 3.2 29.7 1.0 CB B:CYS1089 3.3 21.2 1.0 CB B:HIS1084 3.6 35.0 1.0 N B:HIS1084 3.8 33.4 1.0 N B:CYS1092 4.0 28.4 1.0 NE2 B:HIS1084 4.2 42.0 1.0 CA B:CYS1092 4.2 28.5 1.0 CD2 B:HIS1084 4.3 42.1 1.0 CA B:HIS1084 4.3 33.5 1.0 CB B:VAL1083 4.3 37.9 1.0 CA B:CYS1081 4.5 26.6 1.0 CA B:CYS1089 4.7 21.4 1.0 C B:VAL1083 4.7 38.6 1.0 CA B:VAL1083 4.8 33.5 1.0 O B:HOH1406 4.8 37.0 1.0 N B:VAL1083 4.8 33.5 1.0 CB B:ILE1091 4.9 27.4 1.0 C B:CYS1081 4.9 33.0 1.0 O B:HOH1364 4.9 37.8 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with Bsi-201.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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 C:Zn1201 b:35.7 occ:1.00 SG C:CYS1089 2.2 26.2 1.0 SG C:CYS1081 2.2 33.6 1.0 SG C:CYS1092 2.3 34.2 1.0 ND1 C:HIS1084 2.4 47.2 1.0 CB C:CYS1081 3.1 30.0 1.0 CB C:CYS1089 3.2 23.2 1.0 CE1 C:HIS1084 3.2 46.9 1.0 CB C:CYS1092 3.3 30.0 1.0 CG C:HIS1084 3.4 45.3 1.0 CB C:HIS1084 3.7 42.0 1.0 N C:CYS1092 3.8 29.2 1.0 N C:HIS1084 4.0 42.0 1.0 CA C:CYS1092 4.2 29.0 1.0 CG1 C:VAL1083 4.4 45.5 1.0 NE2 C:HIS1084 4.4 47.4 1.0 CA C:HIS1084 4.4 41.2 1.0 CD2 C:HIS1084 4.5 47.5 1.0 CA C:CYS1081 4.6 30.8 1.0 CA C:CYS1089 4.6 23.9 1.0 O C:HOH1404 4.7 34.0 1.0 O C:HOH1374 4.8 26.4 1.0 CB C:ILE1091 4.9 29.2 1.0 C C:ILE1091 5.0 31.5 1.0 C C:VAL1083 5.0 47.7 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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 D:Zn1201 b:42.0 occ:1.00 ND1 D:HIS1084 2.2 47.5 1.0 SG D:CYS1089 2.2 29.3 1.0 SG D:CYS1081 2.3 40.3 1.0 SG D:CYS1092 2.4 37.5 1.0 CE1 D:HIS1084 3.0 47.4 1.0 CB D:CYS1092 3.1 33.3 1.0 CG D:HIS1084 3.3 45.0 1.0 CB D:CYS1081 3.3 36.2 1.0 CB D:CYS1089 3.3 26.2 1.0 CB D:HIS1084 3.7 40.4 1.0 N D:CYS1092 3.7 32.8 1.0 N D:HIS1084 4.0 38.5 1.0 CA D:CYS1092 4.0 32.8 1.0 NE2 D:HIS1084 4.2 47.8 1.0 CD2 D:HIS1084 4.3 47.9 1.0 CA D:HIS1084 4.4 38.5 1.0 CB D:ILE1091 4.7 30.8 1.0 CA D:CYS1089 4.7 27.0 1.0 CA D:CYS1081 4.7 35.8 1.0 CB D:VAL1083 4.7 40.8 1.0 O D:HOH1315 4.8 36.1 1.0 O D:HOH1407 4.8 41.0 1.0 C D:ILE1091 4.8 34.5 1.0 C D:VAL1083 4.9 43.1 1.0 N D:VAL1083 5.0 38.3 1.0

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