Chlorine in PDB 3hl7: Crystal Structure of Human P38ALPHA Complexed with Sd-0006

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with Sd-0006:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with Sd-0006, PDB code: 3hl7 was solved by H.-S.Shieh, R.G.Kurumbail, R.A.Stegeman, J.M.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.84 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.088, 74.525, 77.587, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.8

The structure of Crystal Structure of Human P38ALPHA Complexed with Sd-0006 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006 (pdb code 3hl7). 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 Crystal Structure of Human P38ALPHA Complexed with Sd-0006, PDB code: 3hl7:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human P38ALPHA Complexed with Sd-0006


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 Human P38ALPHA Complexed with Sd-0006 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:22.8 occ:1.00 CL24 A:I47401 0.0 22.8 1.0 C11 A:I47401 1.7 20.7 1.0 C10 A:I47401 2.7 20.1 1.0 C12 A:I47401 2.7 20.1 1.0 C A:LEU103 3.5 30.4 1.0 CB A:LEU103 3.5 31.1 1.0 N A:VAL104 3.6 29.5 1.0 C A:VAL104 3.6 29.8 1.0 O A:LEU103 3.6 30.3 1.0 CB A:THR105 3.8 31.3 1.0 O A:VAL104 3.8 29.3 1.0 N A:THR105 3.8 30.8 1.0 CG2 A:THR105 3.9 32.0 1.0 C13 A:I47401 4.0 21.3 1.0 CA A:VAL104 4.0 29.3 1.0 C9 A:I47401 4.0 22.1 1.0 CD2 A:LEU85 4.1 35.8 1.0 CD1 A:LEU74 4.1 29.7 1.0 CA A:LEU103 4.1 30.5 1.0 CA A:THR105 4.4 30.8 1.0 C6 A:I47401 4.5 21.3 1.0 CD2 A:LEU74 4.6 35.0 1.0 CG2 A:ILE83 4.8 37.9 1.0 O A:GLY84 4.8 36.4 1.0 CG A:LEU103 4.8 31.4 1.0 O A:ALA50 4.8 30.2 1.0 OG1 A:THR105 4.8 31.0 1.0 CG A:LEU74 5.0 32.0 1.0 CD1 A:LEU103 5.0 33.7 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