Chlorine in PDB 1pmn: Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor

The structure of Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor, PDB code: 1pmn was solved by G.Scapin, S.B.Patel, J.Lisnock, J.W.Becker, P.V.Lograsso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.075, 71.341, 107.174, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor (pdb code 1pmn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor, PDB code: 1pmn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:1.0 occ:1.00 CL45 A:984501 0.0 1.0 1.0 C38 A:984501 1.7 13.6 1.0 C37 A:984501 2.6 14.6 1.0 C39 A:984501 2.8 13.8 1.0 O A:ALA91 2.8 15.9 1.0 C A:ALA91 3.2 18.5 1.0 O A:LEU144 3.3 17.9 1.0 CL46 A:984501 3.3 4.0 1.0 N A:LYS93 3.5 20.3 1.0 N A:ILE92 3.6 18.6 1.0 CA A:ILE92 3.7 17.5 1.0 CG A:MET146 3.7 16.5 1.0 N A:MET146 3.7 16.4 1.0 CB A:ALA91 3.7 16.9 1.0 C A:ILE92 3.8 18.6 1.0 CB A:LYS93 3.9 21.3 1.0 C A:LEU144 4.0 18.3 1.0 C35 A:984501 4.0 15.8 1.0 CA A:VAL145 4.0 16.5 1.0 C40 A:984501 4.1 15.2 1.0 CA A:ALA91 4.1 18.5 1.0 C A:VAL145 4.2 18.7 1.0 CB A:MET146 4.3 18.2 1.0 N A:VAL145 4.3 18.8 1.0 CA A:LYS93 4.4 21.0 1.0 SD A:MET146 4.5 22.6 1.0 CA A:MET146 4.6 17.2 1.0 C41 A:984501 4.6 17.7 1.0 O A:ILE92 4.7 19.2 1.0 CB A:LEU144 4.8 14.3 1.0 N A:ALA91 4.9 17.5 1.0 O A:MET146 4.9 20.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:4.0 occ:1.00 CL46 A:984501 0.0 4.0 1.0 C39 A:984501 1.7 13.8 1.0 C40 A:984501 2.7 15.2 1.0 C38 A:984501 2.8 13.6 1.0 CB A:LEU144 3.3 14.3 1.0 CL45 A:984501 3.3 1.0 1.0 CD2 A:LEU126 3.4 28.2 1.0 CD1 A:ILE124 3.7 25.5 1.0 C A:LEU144 4.0 18.3 1.0 C37 A:984501 4.0 14.6 1.0 C41 A:984501 4.1 17.7 1.0 CD1 A:LEU144 4.1 15.4 1.0 N A:VAL145 4.2 18.8 1.0 O A:LEU144 4.2 17.9 1.0 CA A:LEU144 4.3 18.2 1.0 CG A:LEU144 4.3 16.9 1.0 CB A:MET146 4.4 18.2 1.0 CG A:MET146 4.4 16.5 1.0 SD A:MET146 4.4 22.6 1.0 C A:VAL145 4.5 18.7 1.0 C35 A:984501 4.6 15.8 1.0 N A:MET146 4.7 16.4 1.0 CA A:VAL145 4.7 16.5 1.0 O A:VAL145 4.7 18.1 1.0 CG1 A:ILE124 4.8 23.4 1.0 CG A:LEU126 4.8 27.4 1.0 CB A:LYS93 4.8 21.3 1.0 O A:HOH655 4.9 27.9 1.0 CD A:LYS93 5.0 23.0 1.0

G.Scapin, S.B.Patel, J.Lisnock, J.W.Becker, P.V.Lograsso. The Structure of JNK3 in Complex with Small Molecule Inhibitors: Structural Basis For Potency and Selectivity Chem.Biol. V. 10 705 2003.
ISSN: ISSN 1074-5521
PubMed: 12954329
DOI: 10.1016/S1074-5521(03)00159-5