Zinc in PDB 5c5r: Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor

All present enzymatic activity of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor, PDB code: 5c5r was solved by C.M.Lukacs, C.A.Janson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 1.55
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.205, 98.114, 119.334, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 22

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor (pdb code 5c5r). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor, PDB code: 5c5r:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor


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 A Pyranopyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:18.1 occ:1.00 ND1 A:HIS1084 2.2 19.1 1.0 SG A:CYS1092 2.3 18.0 1.0 SG A:CYS1081 2.3 15.3 1.0 SG A:CYS1089 2.4 16.2 1.0 CE1 A:HIS1084 3.1 20.3 1.0 CG A:HIS1084 3.2 20.8 1.0 CB A:CYS1081 3.2 14.0 1.0 CB A:CYS1092 3.3 16.6 1.0 CB A:CYS1089 3.3 13.7 1.0 CB A:HIS1084 3.5 19.2 1.0 N A:HIS1084 3.9 20.4 1.0 N A:CYS1092 4.0 15.7 1.0 O A:HOH1415 4.1 29.6 1.0 NE2 A:HIS1084 4.2 21.1 1.0 CB A:VAL1083 4.2 21.6 1.0 O A:HOH1447 4.3 23.4 1.0 CA A:CYS1092 4.3 16.3 1.0 CD2 A:HIS1084 4.3 22.1 1.0 CA A:HIS1084 4.3 19.3 1.0 CA A:CYS1081 4.6 15.9 1.0 C A:VAL1083 4.7 21.1 1.0 CA A:CYS1089 4.7 16.4 1.0 CB A:ILE1091 4.8 19.5 1.0 N A:VAL1083 4.8 21.5 1.0 CA A:VAL1083 4.8 21.4 1.0 CG1 A:VAL1083 4.9 22.2 1.0 O A:HOH1391 4.9 17.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase-2 in Complex with A Pyranopyridone Inhibitor


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 A Pyranopyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:21.1 occ:1.00 ND1 B:HIS1084 2.2 18.1 1.0 SG B:CYS1081 2.4 21.3 1.0 SG B:CYS1092 2.4 21.7 1.0 SG B:CYS1089 2.5 20.1 1.0 CE1 B:HIS1084 3.1 24.3 1.0 CG B:HIS1084 3.2 23.3 1.0 CB B:CYS1081 3.3 19.7 1.0 CB B:CYS1092 3.3 19.1 1.0 CB B:CYS1089 3.3 16.4 1.0 CB B:HIS1084 3.5 22.5 1.0 N B:HIS1084 3.9 24.5 1.0 N B:CYS1092 4.0 19.8 1.0 NE2 B:HIS1084 4.2 23.5 1.0 O B:HOH1468 4.2 37.8 1.0 CD2 B:HIS1084 4.3 23.2 1.0 O B:HOH1459 4.3 38.6 1.0 CA B:CYS1092 4.3 19.6 1.0 CA B:HIS1084 4.3 24.1 1.0 CB B:VAL1083 4.3 26.3 1.0 CA B:CYS1081 4.7 21.1 1.0 C B:VAL1083 4.7 26.4 1.0 CA B:CYS1089 4.7 18.5 1.0 N B:VAL1083 4.8 26.1 1.0 CA B:VAL1083 4.9 25.8 1.0 CB B:ILE1091 4.9 23.4 1.0 O B:HOH1402 4.9 19.8 1.0 CG1 B:VAL1083 4.9 27.4 1.0

J.De Vicente, P.Tivitmahaisoon, P.Berry, D.R.Bolin, D.Carvajal, W.He, K.S.Huang, C.Janson, L.Liang, C.Lukacs, A.Petersen, H.Qian, L.Yi, Y.Zhuang, J.C.Hermann. Fragment-Based Drug Design of Novel Pyranopyridones As Cell Active and Orally Bioavailable Tankyrase Inhibitors. Acs Med.Chem.Lett. V. 6 1019 2015.
ISSN: ISSN 1948-5875
PubMed: 26396691
DOI: 10.1021/ACSMEDCHEMLETT.5B00251