Zinc in PDB 4j3m: Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid

All present enzymatic activity of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid, PDB code: 4j3m 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)	29.98 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.531, 99.275, 114.652, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.8

The structure of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid (pdb code 4j3m). 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 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid, PDB code: 4j3m:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid


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 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:19.7 occ:1.00 ND1 A:HIS1084 2.3 20.5 1.0 SG A:CYS1089 2.3 17.0 1.0 SG A:CYS1081 2.3 16.4 1.0 SG A:CYS1092 2.3 18.3 1.0 CE1 A:HIS1084 3.2 21.3 1.0 CB A:CYS1081 3.2 16.8 1.0 CB A:CYS1092 3.2 18.9 1.0 CG A:HIS1084 3.2 21.9 1.0 CB A:CYS1089 3.4 14.3 1.0 CB A:HIS1084 3.5 19.3 1.0 N A:HIS1084 3.8 18.5 1.0 N A:CYS1092 4.1 16.1 1.0 O A:HOH1453 4.2 25.2 1.0 CA A:CYS1092 4.2 17.8 1.0 CB A:VAL1083 4.2 21.5 1.0 CA A:HIS1084 4.3 20.5 1.0 NE2 A:HIS1084 4.3 21.1 1.0 O A:HOH1314 4.3 38.5 1.0 CD2 A:HIS1084 4.4 19.4 1.0 CA A:CYS1081 4.6 18.9 1.0 C A:VAL1083 4.7 25.0 1.0 CA A:CYS1089 4.7 15.0 1.0 CA A:VAL1083 4.7 22.6 1.0 N A:VAL1083 4.8 22.8 1.0 O A:HOH1365 4.9 22.5 1.0 CB A:ILE1091 4.9 19.3 1.0 CG1 A:VAL1083 4.9 22.1 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid


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 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:26.3 occ:1.00 ND1 B:HIS1084 2.1 30.1 1.0 SG B:CYS1089 2.2 22.6 1.0 SG B:CYS1092 2.2 24.8 1.0 SG B:CYS1081 2.4 26.1 1.0 CE1 B:HIS1084 3.0 30.6 1.0 CG B:HIS1084 3.2 34.8 1.0 CB B:CYS1092 3.2 23.3 1.0 CB B:CYS1081 3.2 21.6 1.0 CB B:CYS1089 3.3 20.2 1.0 CB B:HIS1084 3.6 30.7 1.0 N B:HIS1084 3.8 27.7 1.0 O B:HOH1445 3.9 30.2 1.0 N B:CYS1092 4.0 18.4 1.0 NE2 B:HIS1084 4.2 38.5 1.0 CA B:CYS1092 4.2 19.1 1.0 O B:HOH1427 4.2 36.0 1.0 CD2 B:HIS1084 4.3 34.7 1.0 CA B:HIS1084 4.3 28.4 1.0 CB B:VAL1083 4.4 36.2 1.0 CA B:CYS1089 4.6 20.8 1.0 C B:VAL1083 4.7 34.7 1.0 CA B:CYS1081 4.7 26.8 1.0 CB B:ILE1091 4.7 22.6 1.0 N B:VAL1083 4.8 33.4 1.0 CA B:VAL1083 4.8 34.7 1.0 O B:HOH1319 4.9 16.2 1.0 CG1 B:VAL1083 5.0 34.6 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