Chlorine in PDB 4z9l: The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor

All present enzymatic activity of The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor:
2.7.11.24;

The structure of The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor, PDB code: 4z9l was solved by G.Scapin, S.B.Patel, J.Lisnock, J.W.Becker, P.V.Lograsso, O.S.Smart, G.Bricogne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.94 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.951, 71.525, 106.000, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.6

The binding sites of Chlorine atom in the The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor (pdb code 4z9l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor, PDB code: 4z9l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The 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 The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:14.6 occ:0.71 CL45 A:880502 0.0 14.6 0.7 H40 A:880502 0.7 5.6 0.0 C40 A:880502 1.5 5.3 0.3 C38 A:880502 1.7 12.0 0.7 C39 A:880502 2.1 5.0 0.3 CL46 A:880502 2.4 4.4 0.3 C37 A:880502 2.7 10.7 0.7 C41 A:880502 2.7 5.5 0.3 C39 A:880502 2.7 12.5 0.7 H37 A:880502 2.8 11.2 0.0 O A:ALA91 2.9 14.8 1.0 H41 A:880502 3.1 5.8 0.0 CL46 A:880502 3.2 16.6 0.7 O A:LEU144 3.3 12.0 1.0 C A:ALA91 3.3 14.5 1.0 N A:LYS93 3.4 11.9 1.0 C38 A:880502 3.4 5.8 0.3 N A:ILE92 3.7 12.3 1.0 CB A:LYS93 3.8 11.5 1.0 CG A:MET146 3.8 9.2 1.0 C A:ILE92 3.8 15.0 1.0 CB A:ALA91 3.8 8.9 1.0 CA A:ILE92 3.8 12.1 1.0 C35 A:880502 3.9 5.9 0.3 N A:MET146 3.9 7.5 1.0 C35 A:880502 4.0 8.2 0.7 C40 A:880502 4.0 8.3 0.7 C A:LEU144 4.0 11.1 1.0 C37 A:880502 4.1 5.0 0.3 CA A:LYS93 4.2 10.7 1.0 CA A:ALA91 4.2 9.4 1.0 CA A:VAL145 4.2 7.7 1.0 C A:VAL145 4.3 11.6 1.0 N A:VAL145 4.4 7.2 1.0 C41 A:880502 4.5 5.7 0.7 CB A:MET146 4.5 7.4 1.0 SD A:MET146 4.5 12.3 1.0 O A:ILE92 4.7 14.6 1.0 H47 A:880502 4.7 12.6 0.0 CL45 A:880502 4.8 10.8 0.3 CA A:MET146 4.8 7.6 1.0 CB A:LEU144 4.8 7.3 1.0 H40 A:880502 4.9 8.3 0.0 CG1 A:VAL78 4.9 10.6 1.0

Chlorine binding site 2 out of 4 in the The 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 The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:10.8 occ:0.29 CL45 A:880502 0.0 10.8 0.3 H40 A:880502 0.7 8.3 0.0 C40 A:880502 1.5 8.3 0.7 C38 A:880502 1.7 5.8 0.3 C39 A:880502 2.1 12.5 0.7 CL46 A:880502 2.4 16.6 0.7 C37 A:880502 2.7 5.0 0.3 C41 A:880502 2.7 5.7 0.7 C39 A:880502 2.7 5.0 0.3 H37 A:880502 2.8 4.6 0.0 CD1 A:ILE124 2.8 28.0 1.0 H41 A:880502 3.1 5.3 0.0 O A:HOH642 3.1 34.5 1.0 CL46 A:880502 3.2 4.4 0.3 C38 A:880502 3.4 12.0 0.7 NZ A:LYS93 3.6 23.6 1.0 CE A:LYS93 3.8 26.8 1.0 C35 A:880502 3.9 8.2 0.7 C35 A:880502 4.0 5.9 0.3 C40 A:880502 4.0 5.3 0.3 C37 A:880502 4.1 10.7 0.7 CG1 A:ILE124 4.2 16.6 1.0 O A:LEU206 4.2 11.6 1.0 O A:HOH624 4.4 28.0 1.0 C41 A:880502 4.5 5.5 0.3 O A:HOH630 4.6 21.4 1.0 SD A:MET146 4.6 12.3 1.0 CD A:LYS93 4.7 20.9 1.0 CD1 A:LEU144 4.7 12.3 1.0 CL45 A:880502 4.8 14.6 0.7 SD A:MET115 4.8 36.0 1.0 H40 A:880502 4.9 5.6 0.0 CB A:LEU206 4.9 7.3 1.0

Chlorine binding site 3 out of 4 in the The 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 3 of The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:16.6 occ:0.71 CL46 A:880502 0.0 16.6 0.7 CL46 A:880502 1.0 4.4 0.3 C39 A:880502 1.7 12.5 0.7 C39 A:880502 1.9 5.0 0.3 CL45 A:880502 2.4 10.8 0.3 C38 A:880502 2.4 5.8 0.3 C40 A:880502 2.7 8.3 0.7 C38 A:880502 2.7 12.0 0.7 H40 A:880502 2.8 8.3 0.0 CL45 A:880502 3.2 14.6 0.7 C40 A:880502 3.2 5.3 0.3 CB A:LEU144 3.5 7.3 1.0 CD1 A:ILE124 3.5 28.0 1.0 H40 A:880502 3.6 5.6 0.0 CD2 A:LEU126 3.7 23.8 1.0 C37 A:880502 3.8 5.0 0.3 C41 A:880502 4.0 5.7 0.7 C37 A:880502 4.0 10.7 0.7 CD1 A:LEU144 4.0 12.3 1.0 C A:LEU144 4.3 11.1 1.0 C41 A:880502 4.3 5.5 0.3 O A:HOH642 4.3 34.5 1.0 O A:LEU144 4.4 12.0 1.0 SD A:MET146 4.4 12.3 1.0 CG A:LEU144 4.4 12.1 1.0 CG A:MET146 4.4 9.2 1.0 H37 A:880502 4.4 4.6 0.0 CB A:LYS93 4.5 11.5 1.0 CE A:LYS93 4.5 26.8 1.0 C35 A:880502 4.5 8.2 0.7 CA A:LEU144 4.5 8.2 1.0 C35 A:880502 4.5 5.9 0.3 CB A:MET146 4.6 7.4 1.0 N A:VAL145 4.6 7.2 1.0 CG1 A:ILE124 4.6 16.6 1.0 C A:VAL145 4.8 11.6 1.0 H41 A:880502 4.8 5.3 0.0 H37 A:880502 4.9 11.2 0.0 N A:MET146 4.9 7.5 1.0 SD A:MET115 5.0 36.0 1.0 NZ A:LYS93 5.0 23.6 1.0

Chlorine binding site 4 out of 4 in the The 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 4 of The Structure of JNK3 in Complex with An Imidazole-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:4.4 occ:0.29 CL46 A:880502 0.0 4.4 0.3 CL46 A:880502 1.0 16.6 0.7 C39 A:880502 1.7 5.0 0.3 C39 A:880502 1.9 12.5 0.7 CL45 A:880502 2.4 14.6 0.7 C38 A:880502 2.4 12.0 0.7 C40 A:880502 2.7 5.3 0.3 C38 A:880502 2.7 5.8 0.3 H40 A:880502 2.8 5.6 0.0 C40 A:880502 3.2 8.3 0.7 CL45 A:880502 3.2 10.8 0.3 CB A:LEU144 3.5 7.3 1.0 H40 A:880502 3.6 8.3 0.0 O A:LEU144 3.7 12.0 1.0 C A:LEU144 3.7 11.1 1.0 C37 A:880502 3.8 10.7 0.7 CG A:MET146 3.8 9.2 1.0 CD2 A:LEU126 3.9 23.8 1.0 N A:VAL145 4.0 7.2 1.0 C41 A:880502 4.0 5.5 0.3 C A:VAL145 4.0 11.6 1.0 CB A:MET146 4.0 7.4 1.0 C37 A:880502 4.0 5.0 0.3 N A:MET146 4.0 7.5 1.0 CD1 A:ILE124 4.1 28.0 1.0 SD A:MET146 4.1 12.3 1.0 CA A:VAL145 4.3 7.7 1.0 CA A:LEU144 4.3 8.2 1.0 C41 A:880502 4.3 5.7 0.7 O A:VAL145 4.4 13.9 1.0 CB A:LYS93 4.4 11.5 1.0 H37 A:880502 4.4 11.2 0.0 C35 A:880502 4.5 5.9 0.3 C35 A:880502 4.5 8.2 0.7 CD1 A:LEU144 4.6 12.3 1.0 CA A:MET146 4.7 7.6 1.0 CG A:LEU144 4.7 12.1 1.0 O A:ALA91 4.7 14.8 1.0 H41 A:880502 4.8 5.8 0.0 N A:LYS93 4.8 11.9 1.0 H37 A:880502 4.9 4.6 0.0

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