Chlorine in PDB 4aac: P38ALPHA Map Kinase Bound to Cmpd 29

All present enzymatic activity of P38ALPHA Map Kinase Bound to Cmpd 29:
2.7.11.24;

The structure of P38ALPHA Map Kinase Bound to Cmpd 29, PDB code: 4aac was solved by S.Gerhardt, D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.68 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.511, 75.073, 76.899, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 30.5

The binding sites of Chlorine atom in the P38ALPHA Map Kinase Bound to Cmpd 29 (pdb code 4aac). 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 P38ALPHA Map Kinase Bound to Cmpd 29, PDB code: 4aac:

Chlorine binding site 1 out of 1 in the P38ALPHA Map Kinase Bound to Cmpd 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P38ALPHA Map Kinase Bound to Cmpd 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1361 b:20.9 occ:1.00 N A:LEU151 2.7 13.9 1.0 OG A:SER208 2.9 13.3 1.0 OD1 A:ASP205 3.0 13.0 1.0 N A:ASP150 3.1 14.7 1.0 C A:ARG149 3.3 15.2 1.0 CB A:LEU151 3.4 13.3 1.0 CA A:ASP150 3.4 15.0 1.0 C A:ASP150 3.5 14.3 1.0 CA A:LEU151 3.6 13.7 1.0 CB A:SER208 3.7 12.8 1.0 O A:ARG149 3.7 16.0 1.0 CA A:ARG149 3.7 14.8 1.0 N A:ARG149 3.7 14.1 1.0 CA A:ASP205 3.9 13.5 1.0 CG A:ASP205 4.0 13.1 1.0 O A:VAL204 4.1 15.7 1.0 O A:LEU151 4.2 14.8 1.0 C A:LEU151 4.4 14.2 1.0 CB A:HIS148 4.4 12.5 1.0 N A:ASP205 4.5 14.6 1.0 CB A:ASP205 4.5 13.3 1.0 C A:VAL204 4.5 15.6 1.0 ND1 A:HIS148 4.5 12.3 1.0 C A:HIS148 4.7 13.7 1.0 CG A:LEU151 4.7 13.1 1.0 O A:ASP150 4.7 14.1 1.0 CG A:HIS148 4.7 12.2 1.0 O A:ASP205 4.9 12.9 1.0 C A:ASP205 4.9 13.4 1.0 CB A:ASP150 4.9 15.7 1.0 O A:TYR188 5.0 16.9 1.0

D.S.Brown, J.G.Cumming, P.Bethel, J.Finlayson, S.Gerhardt, I.Nash, R.Pauptit, K.G.Pike, A.Reid, W.Snelson, S.Swallow, C.Thompson. The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoqu Inazolin-3(4H)-Yl]Benzamide (AZD6703), A Clinical P38ALPHA Map Kinase Inhibitor For the Treatment of Inflammatory Diseases Bioorg.Med.Chem.Lett. V. 22 3879 2012.
ISSN: ISSN 0960-894X
PubMed: 22608965
DOI: 10.1016/J.BMCL.2012.04.116