Zinc in PDB 4j1z: Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One

All present enzymatic activity of Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One, PDB code: 4j1z was solved by A.E.Jansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	95.108, 95.031, 115.521, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24

The structure of Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One (pdb code 4j1z). 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 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One, PDB code: 4j1z:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:21.0 occ:1.00 ND1 A:HIS1084 2.1 25.4 1.0 SG A:CYS1089 2.3 19.9 1.0 SG A:CYS1081 2.3 23.0 1.0 SG A:CYS1092 2.3 25.3 1.0 CE1 A:HIS1084 3.0 23.4 1.0 CG A:HIS1084 3.2 26.7 1.0 CB A:CYS1081 3.2 20.8 1.0 CB A:CYS1089 3.2 17.6 1.0 CB A:CYS1092 3.4 19.9 1.0 CB A:HIS1084 3.6 25.3 1.0 N A:HIS1084 3.9 26.4 1.0 N A:CYS1092 4.0 16.9 1.0 NE2 A:HIS1084 4.1 24.1 1.0 O A:HOH1363 4.2 30.8 1.0 CD2 A:HIS1084 4.2 25.2 1.0 CA A:CYS1092 4.3 18.9 1.0 CA A:HIS1084 4.3 26.0 1.0 CB A:VAL1083 4.4 25.8 1.0 O A:HOH1322 4.4 29.9 1.0 CA A:CYS1089 4.6 18.0 1.0 CA A:CYS1081 4.6 21.9 1.0 C A:VAL1083 4.7 27.5 1.0 CB A:ILE1091 4.8 21.6 1.0 N A:VAL1083 4.8 25.5 1.0 CG1 A:VAL1083 4.8 25.1 1.0 CA A:VAL1083 4.9 26.2 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:21.8 occ:1.00 ND1 B:HIS1084 2.1 23.4 1.0 SG B:CYS1081 2.3 23.6 1.0 SG B:CYS1089 2.3 20.7 1.0 SG B:CYS1092 2.3 23.1 1.0 CE1 B:HIS1084 3.0 27.3 1.0 CG B:HIS1084 3.2 27.0 1.0 CB B:CYS1081 3.2 20.5 1.0 CB B:CYS1089 3.2 18.3 1.0 CB B:CYS1092 3.3 19.7 1.0 CB B:HIS1084 3.6 25.6 1.0 N B:HIS1084 3.9 25.8 1.0 N B:CYS1092 4.0 17.6 1.0 NE2 B:HIS1084 4.1 25.7 1.0 CA B:CYS1092 4.2 19.3 1.0 CD2 B:HIS1084 4.2 27.7 1.0 O B:HOH1371 4.3 33.3 1.0 CA B:HIS1084 4.3 25.9 1.0 CB B:VAL1083 4.4 26.2 1.0 CA B:CYS1081 4.6 21.3 1.0 CA B:CYS1089 4.6 17.3 1.0 C B:VAL1083 4.7 27.6 1.0 CB B:ILE1091 4.8 21.6 1.0 N B:VAL1083 4.8 25.5 1.0 CA B:VAL1083 4.9 26.3 1.0 CG1 B:VAL1083 4.9 26.0 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