Chlorine in PDB 3nnu: Crystal Structure of P38 Alpha in Complex with DP1376

All present enzymatic activity of Crystal Structure of P38 Alpha in Complex with DP1376:
2.7.11.24;

The structure of Crystal Structure of P38 Alpha in Complex with DP1376, PDB code: 3nnu was solved by J.Abendroth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.500, 86.183, 126.250, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of P38 Alpha in Complex with DP1376 (pdb code 3nnu). 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 P38 Alpha in Complex with DP1376, PDB code: 3nnu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P38 Alpha in Complex with DP1376


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 P38 Alpha in Complex with DP1376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl355 b:24.5 occ:1.00 CL64 A:EDB355 0.0 24.5 1.0 C5 A:EDB355 1.8 25.2 1.0 C6 A:EDB355 2.7 25.4 1.0 C4 A:EDB355 2.8 25.1 1.0 N42 A:EDB355 2.9 23.9 1.0 CL66 A:EDB355 3.1 27.5 1.0 CD1 A:LEU75 3.6 18.5 1.0 CB A:LEU104 3.6 23.2 1.0 CD A:LYS53 3.8 25.7 1.0 CG2 A:THR106 3.8 28.0 1.0 CD1 A:LEU104 3.9 24.8 1.0 OE2 A:GLU71 3.9 22.4 1.0 CB A:LYS53 4.0 26.4 1.0 C38 A:EDB355 4.0 23.4 1.0 C1 A:EDB355 4.0 24.7 1.0 C3 A:EDB355 4.1 23.8 1.0 CG A:LEU104 4.4 24.3 1.0 C2 A:EDB355 4.5 24.3 1.0 CG A:LYS53 4.6 26.3 1.0 O A:LEU104 4.6 24.2 1.0 N36 A:EDB355 4.6 23.3 1.0 CD A:GLU71 4.7 23.5 1.0 C A:LEU104 4.7 24.2 1.0 O40 A:EDB355 4.7 23.8 1.0 CA A:LEU104 4.8 24.1 1.0 CD1 A:ILE84 4.9 21.8 0.7 CG A:LEU75 4.9 21.0 1.0 CE A:LYS53 4.9 24.7 1.0 NZ A:LYS53 5.0 23.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P38 Alpha in Complex with DP1376


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 P38 Alpha in Complex with DP1376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl355 b:27.5 occ:1.00 CL66 A:EDB355 0.0 27.5 1.0 C4 A:EDB355 1.8 25.1 1.0 C5 A:EDB355 2.7 25.2 1.0 C3 A:EDB355 2.8 23.8 1.0 CL64 A:EDB355 3.1 24.5 1.0 O A:ALA51 3.3 22.8 1.0 OG1 A:THR106 3.5 31.3 1.0 O A:LEU104 3.5 24.2 1.0 N A:LYS53 3.6 26.4 1.0 C A:ALA51 3.6 23.4 1.0 CB A:LYS53 3.7 26.4 1.0 CB A:ALA51 3.8 23.5 1.0 CG2 A:THR106 3.8 28.0 1.0 N A:VAL52 3.9 24.0 1.0 C A:VAL52 4.0 25.4 1.0 C6 A:EDB355 4.1 25.4 1.0 CA A:VAL52 4.1 24.8 1.0 C2 A:EDB355 4.1 24.3 1.0 N A:THR106 4.1 28.1 1.0 CB A:THR106 4.2 30.0 1.0 CA A:LYS53 4.2 26.3 1.0 CA A:ALA51 4.3 23.8 1.0 C A:LEU104 4.3 24.2 1.0 CG1 A:VAL38 4.5 26.5 1.0 C1 A:EDB355 4.6 24.7 1.0 CA A:VAL105 4.7 25.6 1.0 C A:VAL105 4.7 26.8 1.0 CA A:THR106 4.8 29.8 1.0 N A:VAL105 4.8 25.2 1.0 CB A:LEU104 4.9 23.2 1.0 O A:VAL52 4.9 25.2 1.0 CG A:LYS53 4.9 26.3 1.0 CD A:LYS53 5.0 25.7 1.0

Y.M.Ahn, M.Clare, C.L.Ensinger, M.M.Hood, J.W.Lord, W.P.Lu, D.F.Miller, W.C.Patt, B.D.Smith, L.Vogeti, M.D.Kaufman, P.A.Petillo, S.C.Wise, J.Abendroth, L.Chun, R.Clark, M.Feese, H.Kim, L.Stewart, D.L.Flynn. Switch Control Pocket Inhibitors of P38-Map Kinase. Durable Type II Inhibitors That Do Not Require Binding Into the Canonical Atp Hinge Region Bioorg.Med.Chem.Lett. V. 20 5793 2010.
ISSN: ISSN 0960-894X
PubMed: 20800479
DOI: 10.1016/J.BMCL.2010.07.134