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Chlorine in PDB 3itz: Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor

Enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor

All present enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor, PDB code: 3itz was solved by C.Mohr, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.94 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.245, 87.847, 121.258, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 24.9

Other elements in 3itz:

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor (pdb code 3itz). 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor, PDB code: 3itz:

Chlorine binding site 1 out of 1 in 3itz

Go back to Chlorine Binding Sites List in 3itz
Chlorine binding site 1 out of 1 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor


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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:15.4
occ:1.00
 CL1 A:P66401 0.0 15.4 1.0
C17 A:P66401 1.7 15.0 1.0
C16 A:P66401 2.7 14.6 1.0
C12 A:P66401 2.7 15.2 1.0
N4 A:P66401 3.0 18.1 1.0
OG1 A:THR106 3.5 11.2 1.0
O A:ALA51 3.5 14.6 1.0
CB A:LYS53 3.7 18.6 1.0
C7 A:P66401 3.7 20.3 1.0
CG2 A:THR106 3.8 10.2 1.0
N A:LYS53 3.9 17.8 1.0
C A:ALA51 3.9 14.6 1.0
CB A:ALA51 3.9 13.8 1.0
C15 A:P66401 4.0 14.7 1.0
C13 A:P66401 4.0 14.7 1.0
O A:LEU104 4.0 11.8 1.0
N1 A:P66401 4.1 20.8 1.0
CB A:THR106 4.2 11.5 1.0
N A:THR106 4.3 11.4 1.0
CA A:LYS53 4.4 18.3 1.0
C A:VAL52 4.4 17.0 1.0
N A:VAL52 4.4 15.6 1.0
C14 A:P66401 4.5 14.6 1.0
CA A:ALA51 4.6 14.3 1.0
CA A:VAL52 4.6 16.3 1.0
C A:LEU104 4.6 11.8 1.0
C2 A:P66401 4.7 20.9 1.0
CG1 A:VAL38 4.7 22.6 1.0
CA A:THR106 4.9 11.7 1.0
CG2 A:VAL38 4.9 22.4 1.0
CG A:LYS53 4.9 20.2 1.0
CB A:LEU104 4.9 12.2 1.0
CE A:LYS53 4.9 26.0 1.0
C A:VAL105 5.0 11.3 1.0

Reference:

R.P.Wurz, L.H.Pettus, B.Henkle, L.Sherman, M.Plant, K.Miner, H.J.Mcbride, L.M.Wong, C.J.Saris, M.R.Lee, S.Chmait, C.Mohr, F.Hsieh, A.S.Tasker. Part 2: Structure-Activity Relationship (Sar) Investigations of Fused Pyrazoles As Potent, Selective and Orally Available Inhibitors of P38ALPHA Mitogen-Activated Protein Kinase. Bioorg.Med.Chem.Lett. V. 20 1680 2010.
ISSN: ISSN 0960-894X
PubMed: 20138761
DOI: 10.1016/J.BMCL.2010.01.059
Page generated: Sat Dec 12 09:48:58 2020

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