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Chlorine in PDB 3u8w: Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor, PDB code: 3u8w 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) 29.32 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.143, 85.789, 120.569, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 25.5

Other elements in 3u8w:

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

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone Inhibitor (pdb code 3u8w). 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 Triazolopyridazinone Inhibitor, PDB code: 3u8w:

Chlorine binding site 1 out of 1 in 3u8w

Go back to Chlorine Binding Sites List in 3u8w
Chlorine binding site 1 out of 1 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Triazolopyridazinone 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 Triazolopyridazinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:40.0
occ:1.00
 CL1 A:09J500 0.0 40.0 1.0
C15 A:09J500 1.7 37.5 1.0
C16 A:09J500 2.7 38.5 1.0
C6 A:09J500 2.7 35.0 1.0
C2 A:09J500 3.0 33.6 1.0
CD1 A:LEU167 3.6 22.9 1.0
N2 A:09J500 3.6 32.7 1.0
N3 A:09J500 3.6 33.0 1.0
CB A:ASP112 3.8 30.6 1.0
O A:ALA111 3.9 30.0 1.0
C17 A:09J500 4.0 37.8 1.0
C19 A:09J500 4.0 37.6 1.0
N A:ASP112 4.0 30.3 1.0
C7 A:09J500 4.1 33.4 1.0
C A:ALA111 4.1 30.8 1.0
N4 A:09J500 4.1 34.3 1.0
CB A:ALA157 4.1 25.0 1.0
CA A:ASP112 4.1 30.8 1.0
O A:SER154 4.2 24.2 1.0
N1 A:09J500 4.4 32.8 1.0
CA A:ALA157 4.4 25.0 1.0
C1 A:09J500 4.4 33.1 1.0
C18 A:09J500 4.5 38.9 1.0
CG A:ASP112 4.8 31.8 1.0
OD2 A:ASP112 4.9 32.3 1.0
N A:ALA157 4.9 24.7 1.0
CA A:ALA111 4.9 31.1 1.0
O A:LEU156 4.9 24.8 1.0
CG A:LEU167 5.0 22.9 1.0

Reference:

B.Herberich, C.Jackson, R.P.Wurz, L.H.Pettus, L.Sherman, Q.Liu, B.Henkle, C.J.Saris, L.M.Wong, S.Chmait, M.R.Lee, C.Mohr, F.Hsieh, A.S.Tasker. Identification of Triazolopyridazinones As Potent P38ALPHA Inhibitors. Bioorg.Med.Chem.Lett. V. 22 1226 2012.
ISSN: ISSN 0960-894X
PubMed: 22196117
DOI: 10.1016/J.BMCL.2011.11.067
Page generated: Sun Jul 21 05:55:46 2024

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