Chlorine 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:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tankyrase 2 in Complex with 4-Chloro-1,2-Dihydrophatalzin-One, PDB code: 4j1z:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1204 b:30.3 occ:1.00 CL A:4951204 0.0 30.3 1.0 C8 A:4951204 1.8 23.8 1.0 N2 A:4951204 2.6 21.0 1.0 C5 A:4951204 2.9 23.7 1.0 C4 A:4951204 3.2 23.4 1.0 CD2 A:TYR1050 3.2 31.6 1.0 CG A:TYR1050 3.3 32.8 1.0 CB A:TYR1050 3.4 34.0 1.0 CE2 A:TYR1071 3.5 21.8 1.0 CD2 A:TYR1071 3.5 21.2 1.0 O A:HOH1310 3.7 18.9 1.0 O A:HOH1350 3.9 34.3 1.0 CE2 A:TYR1050 4.0 31.4 1.0 N1 A:4951204 4.0 21.1 1.0 CD1 A:ILE1075 4.0 33.1 1.0 CD1 A:TYR1050 4.1 33.0 1.0 CB A:TYR1060 4.2 14.6 1.0 C6 A:4951204 4.2 18.2 1.0 CZ A:TYR1071 4.3 22.9 1.0 CG A:TYR1071 4.3 20.2 1.0 CG A:TYR1060 4.5 16.7 1.0 C3 A:4951204 4.6 23.1 1.0 C7 A:4951204 4.6 17.3 1.0 CZ A:TYR1050 4.6 33.7 1.0 CE1 A:TYR1050 4.7 34.2 1.0 CA A:TYR1050 4.7 34.3 1.0 CD1 A:TYR1060 4.8 14.6 1.0 OH A:TYR1071 4.8 25.3 1.0 CE1 A:TYR1071 4.9 19.5 1.0 CD1 A:TYR1071 5.0 21.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1204 b:30.7 occ:1.00 CL B:4951204 0.0 30.7 1.0 C8 B:4951204 1.8 24.1 1.0 N2 B:4951204 2.6 19.5 1.0 C5 B:4951204 2.9 22.6 1.0 C4 B:4951204 3.2 21.4 1.0 CD2 B:TYR1050 3.2 31.6 1.0 CG B:TYR1050 3.4 33.1 1.0 CE1 B:TYR1071 3.5 22.5 1.0 CB B:TYR1050 3.5 34.2 1.0 CD1 B:TYR1071 3.5 20.8 1.0 O B:HOH1313 3.8 17.0 1.0 O B:HOH1350 3.9 30.6 1.0 CE2 B:TYR1050 3.9 32.0 1.0 N1 B:4951204 4.0 21.2 1.0 CD1 B:ILE1075 4.1 28.0 1.0 CD1 B:TYR1050 4.1 33.6 1.0 C6 B:4951204 4.2 17.3 1.0 CZ B:TYR1071 4.2 23.7 1.0 CB B:TYR1060 4.2 14.7 1.0 CG B:TYR1071 4.3 19.5 1.0 CG B:TYR1060 4.5 17.1 1.0 C3 B:4951204 4.6 21.7 1.0 C7 B:4951204 4.6 18.2 1.0 CZ B:TYR1050 4.6 31.9 1.0 CE1 B:TYR1050 4.7 33.3 1.0 CD1 B:TYR1060 4.7 15.6 1.0 OH B:TYR1071 4.8 26.7 1.0 CA B:TYR1050 4.8 33.7 1.0 O B:HOH1375 4.8 54.7 1.0 CE2 B:TYR1071 4.9 16.7 1.0 CD2 B:TYR1071 4.9 18.3 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