Chlorine in PDB 6emh: Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor

All present enzymatic activity of Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor:
2.7.11.24;

The structure of Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor, PDB code: 6emh was solved by J.T.Macedo, T.Stehle, B.S.Blaum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.01 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.560, 114.260, 157.800, 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 A Pyridinylimidazole Inhibitor (pdb code 6emh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor, PDB code: 6emh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of JNK3 in Complex with A Pyridinylimidazole 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 A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:60.7 occ:1.00 O A:HOH672 2.7 55.5 1.0 N A:ARG63 3.2 43.4 1.0 O A:HOH817 3.3 57.5 1.0 CB A:ARG63 3.4 44.2 1.0 CG A:ARG63 3.6 42.8 1.0 N A:LYS62 3.7 41.9 1.0 CD A:ARG63 3.8 43.0 1.0 CB A:LEU61 3.8 39.2 1.0 O A:HOH752 3.9 54.0 1.0 CA A:ARG63 3.9 43.7 1.0 C A:LEU61 4.1 39.7 1.0 C A:LYS62 4.2 42.9 1.0 CA A:LYS62 4.3 43.1 1.0 CA A:LEU61 4.4 39.0 1.0 CD2 A:LEU61 4.4 41.1 1.0 CB A:LYS62 4.5 45.6 1.0 O A:GLN47 4.5 47.7 1.0 CG A:LEU61 4.5 39.5 1.0 CD1 A:LEU61 4.7 39.7 1.0 O A:LEU61 4.9 38.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of JNK3 in Complex with A Pyridinylimidazole 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 A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:29.0 occ:1.00 O C:HOH633 3.0 27.7 1.0 N C:VAL350 3.2 27.4 1.0 O C:HOH731 3.2 27.4 1.0 N C:ASN243 3.5 23.7 1.0 CB C:GLU242 3.6 26.3 1.0 CB C:SER349 3.7 28.6 1.0 C C:GLU242 3.7 23.6 1.0 CG2 C:VAL350 3.7 27.5 1.0 CA C:SER349 3.7 27.1 1.0 CA C:ASN243 3.7 23.0 1.0 CB C:ASN243 3.8 23.4 1.0 CB C:VAL350 4.0 28.2 1.0 C C:SER349 4.0 26.9 1.0 O C:GLU242 4.1 22.8 1.0 CA C:VAL350 4.2 27.5 1.0 CA C:GLU242 4.2 25.3 1.0 ND1 C:HIS181 4.6 21.8 1.0 OE2 C:GLU242 4.6 29.5 1.0 CE1 C:HIS181 4.7 21.8 1.0 O C:HOH770 4.8 32.4 1.0 OG C:SER349 4.8 28.6 1.0 CG1 C:ILE246 4.9 22.9 1.0 N C:GLU242 5.0 26.2 1.0 CG C:GLU242 5.0 28.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of JNK3 in Complex with A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:32.3 occ:1.00 O D:HOH618 3.0 33.1 1.0 N D:VAL350 3.2 27.6 1.0 O D:HOH707 3.2 30.8 1.0 N D:ASN243 3.5 27.2 1.0 CB D:GLU242 3.6 29.7 1.0 CB D:SER349 3.6 29.5 1.0 CA D:SER349 3.7 28.4 1.0 C D:GLU242 3.7 27.4 1.0 CG2 D:VAL350 3.8 27.8 1.0 CB D:ASN243 3.8 27.0 1.0 CA D:ASN243 3.8 26.5 1.0 C D:SER349 3.9 27.4 1.0 CB D:VAL350 4.0 28.5 1.0 CA D:VAL350 4.2 27.6 1.0 O D:GLU242 4.2 26.4 1.0 CA D:GLU242 4.2 28.8 1.0 ND1 D:HIS181 4.5 26.1 1.0 CE1 D:HIS181 4.6 24.9 1.0 OE2 D:GLU242 4.6 33.7 1.0 OG D:SER349 4.7 31.3 1.0 N D:ASP351 4.9 31.1 1.0 CG D:GLU242 4.9 32.1 1.0 N D:GLU242 5.0 29.2 1.0

F.Ansideri, J.T.Macedo, M.Eitel, A.El-Gokha, D.S.Zinad, C.Scarpellini, M.Kudolo, D.Schollmeyer, F.M.Boeckler, B.S.Blaum, S.A.Laufer, P.Koch. Structural Optimization of A Pyridinylimidazole Scaffold: Shifting the Selectivity From P38 Alpha Mitogen-Activated Protein Kinase to C-Jun N-Terminal Kinase 3. Acs Omega V. 3 7809 2018.
ISSN: ESSN 2470-1343
PubMed: 30087925
DOI: 10.1021/ACSOMEGA.8B00668