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Chlorine in PDB 1w83: P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor

Enzymatic activity of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor:
2.7.1.37;

Protein crystallography data

The structure of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 1w83 was solved by J.Tickle, H.Jhoti, A.Cleasby, L.Devine, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.92 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.681, 86.101, 126.079, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 32.2

Other elements in 1w83:

The structure of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor (pdb code 1w83). 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 Small Molecule Inhibitor, PDB code: 1w83:

Chlorine binding site 1 out of 1 in 1w83

Go back to Chlorine Binding Sites List in 1w83
Chlorine binding site 1 out of 1 in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor


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 Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1355

b:29.0
occ:1.00
 CL15 A:L111355 0.0 29.0 1.0
C14 A:L111355 1.8 29.1 1.0
C13 A:L111355 2.7 28.6 1.0
C16 A:L111355 2.8 28.1 1.0
C17 A:L111355 3.1 27.6 1.0
O18 A:L111355 3.3 27.1 1.0
O A:ALA51 3.4 24.2 1.0
CG2 A:THR106 3.5 28.0 1.0
C A:ALA51 3.6 23.8 1.0
CB A:ALA51 3.6 22.3 1.0
CB A:LYS53 3.7 23.8 1.0
N A:LYS53 3.7 25.2 1.0
O A:LEU104 3.8 22.9 1.0
C12 A:L111355 4.0 28.9 1.0
C25 A:L111355 4.0 28.8 1.0
N A:VAL52 4.1 24.0 1.0
C19 A:L111355 4.1 25.3 1.0
N A:THR106 4.2 26.1 1.0
CA A:ALA51 4.2 23.1 1.0
C A:VAL52 4.3 24.9 1.0
CA A:LYS53 4.3 24.9 1.0
CA A:VAL52 4.3 24.5 1.0
CB A:THR106 4.3 30.3 1.0
C20 A:L111355 4.5 24.4 1.0
CG1 A:VAL38 4.5 30.9 1.0
C11 A:L111355 4.6 29.0 1.0
C A:LEU104 4.6 23.5 1.0
CA A:THR106 4.9 28.4 1.0
CG A:LYS53 4.9 23.9 1.0
C A:VAL105 4.9 25.3 1.0
CA A:VAL105 4.9 23.9 1.0
CD A:LYS53 4.9 23.0 1.0

Reference:

A.L.Gill, M.Frederickson, A.Cleasby, S.J.Woodhead, M.G.Carr, A.J.Woodhead, M.T.Walker, M.S.Congreve, L.A.Devine, D.Tisi, M.O'reilly, L.C.Seavers, D.J.Davis, J.Curry, R.Anthony, A.Padova, C.W.Murray, R.A.Carr, H.Jhoti. Identification of Novel P38ALPHA Map Kinase Inhibitors Using Fragment-Based Lead Generation. J. Med. Chem. V. 48 414 2005.
ISSN: ISSN 0022-2623
PubMed: 15658855
DOI: 10.1021/JM049575N
Page generated: Sat Jul 20 03:37:25 2024

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