Bromine in PDB 3hll: Crystal Structure of Human P38ALPHA Complexed with pH-797804

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with pH-797804:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with pH-797804, PDB code: 3hll was solved by H.-S.Shieh, J.M.Williams, R.A.Stegeman, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.24 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.114, 74.645, 77.066, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.4

The structure of Crystal Structure of Human P38ALPHA Complexed with pH-797804 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Bromine atom in the Crystal Structure of Human P38ALPHA Complexed with pH-797804 (pdb code 3hll). 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 Crystal Structure of Human P38ALPHA Complexed with pH-797804, PDB code: 3hll:

Bromine binding site 1 out of 1 in the Crystal Structure of Human P38ALPHA Complexed with pH-797804


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human P38ALPHA Complexed with pH-797804 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:34.2 occ:1.00 BR23 A:I45401 0.0 34.2 1.0 C10 A:I45401 1.8 31.4 1.0 C9 A:I45401 2.8 31.6 1.0 C11 A:I45401 2.9 33.7 1.0 O24 A:I45401 3.0 32.0 1.0 O8 A:I45401 3.0 30.3 1.0 O A:HIS107 3.1 36.1 1.0 CG2 A:THR106 3.5 35.8 1.0 N A:MET109 3.7 35.3 1.0 CG A:MET109 3.9 36.4 1.0 CB A:ALA51 3.9 33.9 1.0 CA A:LEU108 4.0 35.4 1.0 CD1 A:ILE84 4.0 42.0 1.0 C A:HIS107 4.1 35.8 1.0 N12 A:I45401 4.1 33.9 1.0 C14 A:I45401 4.1 31.1 1.0 CB A:MET109 4.2 35.1 1.0 C A:LEU108 4.3 35.1 1.0 O A:HOH5032 4.3 32.6 1.0 C7 A:I45401 4.5 29.9 1.0 N A:LEU108 4.5 35.5 1.0 CA A:MET109 4.6 34.9 1.0 C13 A:I45401 4.6 34.0 1.0 CD1 A:LEU108 4.7 34.6 1.0 C1 A:I45401 4.9 29.1 1.0 CB A:THR106 4.9 35.2 1.0 CD2 A:LEU167 5.0 47.0 1.0

L.Xing, H.S.Shieh, S.R.Selness, R.V.Devraj, J.K.Walker, B.Devadas, H.R.Hope, R.P.Compton, J.F.Schindler, J.L.Hirsch, A.G.Benson, R.G.Kurumbail, R.A.Stegeman, J.M.Williams, R.M.Broadus, Z.Walden, J.B.Monahan. Structural Bioinformatics-Based Prediction of Exceptional Selectivity of P38 Map Kinase Inhibitor pH-797804. Biochemistry V. 48 6402 2009.
ISSN: ISSN 0006-2960
PubMed: 19496616
DOI: 10.1021/BI900655F