Bromine in PDB 3l8s: Human P38 Map Kinase in Complex with Cp-547632

All present enzymatic activity of Human P38 Map Kinase in Complex with Cp-547632:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Cp-547632, PDB code: 3l8s was solved by C.Gruetter, J.R.Simard, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.980, 69.100, 74.300, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 30.7

The structure of Human P38 Map Kinase in Complex with Cp-547632 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Bromine atom in the Human P38 Map Kinase in Complex with Cp-547632 (pdb code 3l8s). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human P38 Map Kinase in Complex with Cp-547632, PDB code: 3l8s:

Bromine binding site 1 out of 1 in the Human P38 Map Kinase in Complex with Cp-547632


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human P38 Map Kinase in Complex with Cp-547632 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br361 b:69.5 occ:1.00 BRAF A:BFF361 0.0 69.5 1.0 CAY A:BFF361 1.9 65.8 1.0 CAG A:BFF361 2.8 65.8 1.0 CAH A:BFF361 2.9 66.3 1.0 CD2 A:LEU86 3.3 25.7 1.0 CB A:LEU104 3.6 34.6 1.0 CD1 A:LEU75 3.7 29.8 1.0 CB A:THR106 3.8 29.6 1.0 CG2 A:THR106 3.9 27.8 1.0 O A:VAL105 4.0 31.2 1.0 CAZ A:BFF361 4.1 67.0 1.0 C A:VAL105 4.1 31.2 1.0 N A:VAL105 4.1 34.4 1.0 CD1 A:LEU104 4.1 34.5 1.0 CBA A:BFF361 4.2 67.7 1.0 N A:THR106 4.3 29.7 1.0 C A:LEU104 4.4 34.9 1.0 CG A:LEU86 4.4 32.9 1.0 CD2 A:LEU75 4.5 28.8 1.0 CG A:LEU104 4.5 34.6 1.0 CD1 A:ILE84 4.5 31.6 1.0 CA A:LEU104 4.5 35.0 1.0 CG A:LEU75 4.6 30.0 1.0 CBC A:BFF361 4.6 66.5 1.0 CA A:VAL105 4.7 31.9 1.0 CA A:THR106 4.7 29.6 1.0 OG1 A:THR106 4.7 26.9 1.0 O A:GLY85 4.9 30.6 1.0 CA A:LEU86 4.9 31.4 1.0

J.R.Simard, M.Getlik, C.Grutter, R.Schneider, S.Wulfert, D.Rauh. Fluorophore Labeling of the Glycine-Rich Loop As A Method of Identifying Inhibitors That Bind to Active and Inactive Kinase Conformations. J.Am.Chem.Soc. V. 132 4152 2010.
ISSN: ISSN 0002-7863
PubMed: 20201574
DOI: 10.1021/JA908083E