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Chlorine in PDB 3iw8: Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea

Enzymatic activity of Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea

All present enzymatic activity of Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea:
2.7.11.24;

Protein crystallography data

The structure of Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea, PDB code: 3iw8 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 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.370, 69.840, 74.700, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 29.8

Other elements in 3iw8:

The structure of Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea (pdb code 3iw8). 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 Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea, PDB code: 3iw8:

Chlorine binding site 1 out of 1 in 3iw8

Go back to Chlorine Binding Sites List in 3iw8
Chlorine binding site 1 out of 1 in the Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Inactive Human P38 Map Kinase in Complex with A Thiazole-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl361

b:64.8
occ:1.00
 CLAD A:HIZ361 0.0 64.8 1.0
CAY A:HIZ361 1.7 64.8 1.0
CAW A:HIZ361 2.7 64.8 1.0
CAM A:HIZ361 2.7 64.0 1.0
FAC A:HIZ361 2.9 64.5 1.0
CG1 A:VAL83 3.6 20.1 1.0
O A:ILE166 3.7 18.4 1.0
CAJ A:HIZ361 4.0 64.7 1.0
CG2 A:ILE84 4.0 21.2 1.0
CAX A:HIZ361 4.0 64.0 1.0
CD1 A:ILE141 4.1 19.2 1.0
C A:ILE166 4.2 19.8 1.0
CG2 A:ILE166 4.2 17.5 1.0
C A:LEU167 4.2 28.1 1.0
CA A:LEU167 4.3 26.1 1.0
N A:LEU167 4.4 21.4 1.0
O A:LEU167 4.4 26.7 1.0
ND1 A:HIS148 4.5 22.0 1.0
CAK A:HIZ361 4.5 64.4 1.0
N A:ASP168 4.5 31.2 1.0
CE1 A:HIS148 4.7 21.3 1.0
CB A:ILE166 4.7 18.3 1.0
CB A:ASP168 4.9 35.6 1.0
N A:ILE84 4.9 19.8 1.0
CG A:MET78 5.0 22.0 1.0

Reference:

J.R.Simard, C.Gruetter, V.Pawar, B.Aust, A.Wolf, M.Rabiller, S.Wulfert, A.Robubi, S.Kluter, C.Ottmann, D.Rauh. High-Throughput Screening to Identify Inhibitors Which Stabilize Inactive Kinase Conformations in P38ALPHA J.Am.Chem.Soc. V. 131 18478 2009.
ISSN: ISSN 0002-7863
PubMed: 19950957
DOI: 10.1021/JA907795Q
Page generated: Sat Jul 20 22:00:58 2024

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