Chlorine in PDB 3fsk: P38 Kinase Crystal Structure in Complex with RO6257

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO6257:
2.7.11.24;

The structure of P38 Kinase Crystal Structure in Complex with RO6257, PDB code: 3fsk was solved by A.Kuglstatter, J.Bertrand, P.Takahara, A.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.51 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.400, 85.400, 125.200, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the P38 Kinase Crystal Structure in Complex with RO6257 (pdb code 3fsk). 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 P38 Kinase Crystal Structure in Complex with RO6257, PDB code: 3fsk:

Chlorine binding site 1 out of 1 in the P38 Kinase Crystal Structure in Complex with RO6257


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P38 Kinase Crystal Structure in Complex with RO6257 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl450 b:43.7 occ:1.00 CL26 A:RO6450 0.0 43.7 1.0 C25 A:RO6450 1.8 35.9 1.0 C24 A:RO6450 2.7 34.6 1.0 C20 A:RO6450 2.8 28.9 1.0 N17 A:RO6450 3.0 26.6 1.0 C18 A:RO6450 3.4 27.6 1.0 CB A:ALA51 3.6 20.0 1.0 O A:ALA51 3.6 18.9 1.0 CB A:LYS53 3.6 18.3 1.0 OG1 A:THR106 3.6 20.5 1.0 N A:LYS53 3.7 18.4 1.0 C16 A:RO6450 3.7 23.7 1.0 C A:ALA51 3.7 20.3 1.0 O A:LEU104 4.0 22.5 1.0 C23 A:RO6450 4.0 26.0 1.0 CG1 A:VAL38 4.1 26.2 1.0 C A:VAL52 4.1 21.6 1.0 C21 A:RO6450 4.1 30.1 1.0 N A:VAL52 4.1 21.4 1.0 O19 A:RO6450 4.1 28.1 1.0 CG2 A:THR106 4.1 19.8 1.0 CA A:LYS53 4.2 21.6 1.0 CA A:ALA51 4.3 24.1 1.0 C14 A:RO6450 4.3 25.4 1.0 CA A:VAL52 4.4 20.1 1.0 CG2 A:VAL38 4.5 26.6 1.0 CB A:THR106 4.5 19.9 1.0 N15 A:RO6450 4.5 27.7 1.0 C22 A:RO6450 4.6 26.1 1.0 O A:VAL52 4.7 21.2 1.0 N A:THR106 4.7 18.9 1.0 CG A:LYS53 4.8 21.7 1.0 C12 A:RO6450 4.8 27.8 1.0 C A:LEU104 4.9 16.7 1.0 CD A:LYS53 4.9 27.5 1.0 CB A:VAL38 4.9 30.3 1.0

N.Arora, C.Williams, W.Delano, D.Will, A.Kuglstatter. Mapping Binding Pocket Volume: Potential Applications Towards Ligand Design and Selectivity To Be Published.