Zinc in PDB 3w51: Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline

All present enzymatic activity of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline:
2.4.2.30;

The structure of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline, PDB code: 3w51 was solved by A.E.Jansson, E.A.Larsson, P.L.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	94.276, 95.038, 116.497, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.3

The binding sites of Zinc atom in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline (pdb code 3w51). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline, PDB code: 3w51:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:38.3 occ:1.00 ND1 A:HIS1084 2.2 31.1 1.0 SG A:CYS1089 2.3 23.5 1.0 SG A:CYS1081 2.3 23.2 1.0 SG A:CYS1092 2.4 26.9 1.0 CE1 A:HIS1084 3.1 30.8 1.0 CG A:HIS1084 3.2 32.1 1.0 CB A:CYS1089 3.2 20.1 1.0 CB A:CYS1081 3.2 21.4 1.0 CB A:CYS1092 3.5 23.1 1.0 CB A:HIS1084 3.6 29.1 1.0 N A:HIS1084 3.9 29.1 1.0 N A:CYS1092 4.0 23.5 1.0 O A:HOH1365 4.1 26.6 1.0 NE2 A:HIS1084 4.2 30.2 1.0 O A:HOH1329 4.2 33.9 1.0 CD2 A:HIS1084 4.3 30.4 1.0 CA A:HIS1084 4.3 29.3 1.0 CA A:CYS1092 4.3 24.0 1.0 CB A:VAL1083 4.5 29.4 1.0 CA A:CYS1089 4.6 20.6 1.0 CA A:CYS1081 4.7 24.1 1.0 C A:VAL1083 4.8 30.2 1.0 CB A:ILE1091 4.9 25.2 1.0 N A:VAL1083 4.9 28.5 1.0 O A:HOH1322 5.0 23.7 1.0 CA A:VAL1083 5.0 28.9 1.0 CB A:ASP1086 5.0 24.7 1.0

Zinc binding site 2 out of 2 in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:27.7 occ:1.00 ND1 B:HIS1084 2.2 32.6 1.0 SG B:CYS1081 2.3 24.8 1.0 SG B:CYS1092 2.3 27.9 1.0 SG B:CYS1089 2.4 22.9 1.0 CE1 B:HIS1084 3.1 32.7 1.0 CB B:CYS1081 3.1 22.6 1.0 CG B:HIS1084 3.2 35.4 1.0 CB B:CYS1089 3.3 22.2 1.0 CB B:CYS1092 3.4 24.2 1.0 CB B:HIS1084 3.5 31.7 1.0 N B:HIS1084 3.9 31.5 1.0 N B:CYS1092 3.9 24.5 1.0 O B:HOH1406 4.1 33.4 1.0 CA B:CYS1092 4.2 23.9 1.0 NE2 B:HIS1084 4.3 34.0 1.0 CA B:HIS1084 4.3 31.6 1.0 CD2 B:HIS1084 4.3 35.2 1.0 O B:HOH1325 4.3 31.4 1.0 CB B:VAL1083 4.4 30.6 1.0 CA B:CYS1081 4.6 25.3 1.0 CA B:CYS1089 4.7 22.3 1.0 CB B:ILE1091 4.8 26.8 1.0 C B:VAL1083 4.8 32.4 1.0 N B:VAL1083 4.8 30.0 1.0 CA B:VAL1083 4.9 30.8 1.0 O B:HOH1335 4.9 26.1 1.0

E.A.Larsson, A.E.Jansson, F.M.Ng, S.W.Then, R.Panicker, B.Liu, K.Sangthongpitag, V.Pendharkar, S.J.Tai, J.Hill, C.Dan, S.Y.Ho, W.W.Cheong, A.Poulsen, S.Blanchard, G.R.Lin, J.Alam, T.H.Keller, P.Nordlund. Fragment-Based Ligand Design of Novel Potent Inhibitors of Tankyrases. J.Med.Chem. V. 56 4497 2013.
ISSN: ISSN 0022-2623
PubMed: 23672613
DOI: 10.1021/JM400211F