Zinc in PDB 4w5i: Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One, PDB code: 4w5i was solved by T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.18 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.550, 98.120, 119.220, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One (pdb code 4w5i). 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 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One, PDB code: 4w5i:
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 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One


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 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:27.4 occ:1.00 SG A:CYS1081 2.2 25.3 1.0 SG A:CYS1089 2.3 26.4 1.0 ND1 A:HIS1084 2.3 30.7 1.0 SG A:CYS1092 2.3 26.8 1.0 CB A:CYS1081 3.2 27.7 1.0 CB A:CYS1092 3.2 26.0 1.0 CE1 A:HIS1084 3.2 34.3 1.0 CB A:CYS1089 3.2 24.6 1.0 CG A:HIS1084 3.3 32.5 1.0 CB A:HIS1084 3.6 29.9 1.0 N A:HIS1084 3.9 29.9 1.0 N A:CYS1092 4.0 24.9 1.0 O A:HOH1446 4.0 38.9 1.0 CA A:CYS1092 4.2 25.6 1.0 NE2 A:HIS1084 4.3 34.5 1.0 CA A:HIS1084 4.4 30.3 1.0 CD2 A:HIS1084 4.4 32.9 1.0 CB A:VAL1083 4.5 34.6 1.0 CA A:CYS1081 4.6 27.7 1.0 CA A:CYS1089 4.6 23.6 1.0 C A:VAL1083 4.8 33.7 1.0 CB A:ILE1091 4.9 29.4 1.0 O A:HOH1434 4.9 32.7 1.0 N A:VAL1083 4.9 33.6 1.0 CG1 A:VAL1083 4.9 35.3 1.0 CA A:VAL1083 4.9 33.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One


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 1-Methyl-7- Phenyl-1,2,3,4,5,6-Hexahydro-1,6- Naphthyridin-5-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:22.7 occ:1.00 ND1 B:HIS1084 2.1 28.4 1.0 SG B:CYS1089 2.2 22.3 1.0 SG B:CYS1081 2.3 24.9 1.0 SG B:CYS1092 2.4 26.8 1.0 CE1 B:HIS1084 3.0 27.8 1.0 CG B:HIS1084 3.1 28.9 1.0 CB B:CYS1089 3.2 21.3 1.0 CB B:CYS1081 3.2 23.9 1.0 CB B:CYS1092 3.3 25.6 1.0 CB B:HIS1084 3.5 27.0 1.0 N B:HIS1084 3.9 27.9 1.0 N B:CYS1092 4.0 24.1 1.0 O B:HOH1438 4.1 29.1 1.0 NE2 B:HIS1084 4.1 29.5 1.0 O B:HOH1430 4.2 37.2 1.0 CD2 B:HIS1084 4.2 28.9 1.0 CA B:CYS1092 4.3 24.7 1.0 CA B:HIS1084 4.3 26.3 1.0 CB B:VAL1083 4.4 29.3 1.0 CA B:CYS1089 4.7 21.1 1.0 CA B:CYS1081 4.7 24.8 1.0 C B:VAL1083 4.8 28.8 1.0 CB B:ILE1091 4.8 24.6 1.0 O B:HOH1394 4.9 30.0 1.0 N B:VAL1083 4.9 30.8 1.0 CA B:VAL1083 4.9 29.6 1.0 CG1 B:VAL1083 5.0 29.4 1.0

K.Kumpan, A.Nathubhai, C.Zhang, P.J.Wood, M.D.Lloyd, A.S.Thompson, T.Haikarainen, L.Lehtio, M.D.Threadgill. Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives As Inhibitors of the Tankyrases. Bioorg.Med.Chem. V. 23 3013 2015.
ISSN: ESSN 1464-3391
PubMed: 26026769
DOI: 10.1016/J.BMC.2015.05.005