Chlorine in PDB 6eq9: Crystal Structure of JNK3 in Complex with Amp-Pcp

All present enzymatic activity of Crystal Structure of JNK3 in Complex with Amp-Pcp:
2.7.11.24;

The structure of Crystal Structure of JNK3 in Complex with Amp-Pcp, PDB code: 6eq9 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)	47.23 / 1.83
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	156.729, 110.490, 43.951, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.2

The structure of Crystal Structure of JNK3 in Complex with Amp-Pcp also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of JNK3 in Complex with Amp-Pcp (pdb code 6eq9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of JNK3 in Complex with Amp-Pcp, PDB code: 6eq9:

Chlorine binding site 1 out of 1 in the Crystal Structure of JNK3 in Complex with Amp-Pcp


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 Amp-Pcp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:28.3 occ:1.00 O B:HOH620 3.1 35.6 1.0 N B:VAL350 3.1 24.4 1.0 O B:HOH710 3.3 29.4 1.0 N B:ASN243 3.4 19.9 1.0 C B:GLU242 3.6 22.0 1.0 CA B:ASN243 3.6 20.6 1.0 CB B:SER349 3.7 23.5 1.0 CA B:SER349 3.7 24.6 1.0 CG2 B:VAL350 3.7 25.2 1.0 CB B:GLU242 3.7 23.3 1.0 CB B:ASN243 3.7 19.8 1.0 CB B:VAL350 3.9 27.2 1.0 C B:SER349 3.9 24.7 1.0 O B:GLU242 4.0 20.5 1.0 CA B:VAL350 4.1 26.4 1.0 CA B:GLU242 4.3 22.7 1.0 CE1 B:HIS181 4.4 21.3 1.0 ND1 B:HIS181 4.4 23.2 1.0 OE1 B:GLU242 4.8 29.2 1.0 O B:HOH747 4.8 36.6 1.0 OG B:SER349 4.8 22.2 1.0 CG1 B:ILE246 4.9 20.2 1.0 N B:ASP351 5.0 26.7 1.0 CG B:ASN243 5.0 22.7 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