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Chlorine in PDB 3mw1: 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:
2.7.11.24;

Protein crystallography data

The structure of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3mw1 was solved by V.Segarra, F.Caturla, W.Lumeras, R.Roca, M.Fisher, M.Lamers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.93 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.260, 87.230, 122.810, 90.00, 90.00, 90.00
R / Rfree (%) 25.5 / 33.9

Other elements in 3mw1:

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

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor (pdb code 3mw1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3mw1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3mw1

Go back to Chlorine Binding Sites List in 3mw1
Chlorine binding site 1 out of 2 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:Cl1

b:57.6
occ:1.00
CLAY A:MIH1 0.0 57.6 1.0
CAX A:MIH1 1.8 55.8 1.0
CAW A:MIH1 2.8 55.6 1.0
CAS A:MIH1 2.8 54.9 1.0
CAR A:MIH1 3.0 53.2 1.0
NAQ A:MIH1 3.2 51.8 1.0
OBA A:MIH1 3.4 50.5 1.0
CD1 A:LEU108 3.6 47.2 1.0
CAK A:MIH1 3.7 52.7 1.0
CG1 A:VAL30 3.9 56.4 1.0
CAT A:MIH1 4.1 55.5 1.0
CAV A:MIH1 4.1 55.5 1.0
CAP A:MIH1 4.1 51.3 1.0
NAL A:MIH1 4.1 53.3 1.0
CB A:ALA51 4.3 45.7 1.0
CG2 A:VAL30 4.5 56.2 1.0
CAJ A:MIH1 4.5 51.3 1.0
CAU A:MIH1 4.6 55.7 1.0
CG1 A:VAL38 4.6 50.2 1.0
CAO A:MIH1 4.7 51.4 1.0
CB A:VAL30 4.7 56.7 1.0
N A:GLY110 4.8 47.0 1.0
CA A:GLY110 4.9 47.5 1.0
CG A:LEU108 5.0 47.8 1.0

Chlorine binding site 2 out of 2 in 3mw1

Go back to Chlorine Binding Sites List in 3mw1
Chlorine binding site 2 out of 2 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 2 of P38 Kinase Crystal Structure in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:59.2
occ:1.00
CLAZ A:MIH1 0.0 59.2 1.0
CAT A:MIH1 1.8 55.5 1.0
CAU A:MIH1 2.7 55.7 1.0
CAS A:MIH1 2.7 54.9 1.0
CAR A:MIH1 3.1 53.2 1.0
NAL A:MIH1 3.5 53.3 1.0
CAK A:MIH1 3.5 52.7 1.0
CB A:ALA157 3.6 46.4 1.0
O A:ALA111 3.7 49.3 1.0
NAQ A:MIH1 3.9 51.8 1.0
CD2 A:LEU167 4.0 51.0 1.0
CAX A:MIH1 4.0 55.8 1.0
CAV A:MIH1 4.0 55.5 1.0
CA A:ALA157 4.1 46.4 1.0
C A:ALA111 4.3 49.4 1.0
OBA A:MIH1 4.4 50.5 1.0
CB A:ASP112 4.4 50.7 1.0
CD1 A:LEU167 4.5 51.9 1.0
CAM A:MIH1 4.5 53.1 1.0
CAW A:MIH1 4.5 55.6 1.0
CAJ A:MIH1 4.6 51.3 1.0
N A:ALA157 4.7 45.8 1.0
N A:ASP112 4.8 49.9 1.0
OD2 A:ASP112 4.8 50.2 1.0
CAP A:MIH1 4.8 51.3 1.0
CG A:LEU167 4.9 51.0 1.0
CBC A:MIH1 4.9 55.2 1.0
CA A:ASP112 4.9 50.8 1.0
CBG A:MIH1 5.0 54.3 1.0

Reference:

W.Lumeras, L.Vidal, B.Vidal, C.Balague, A.Orellana, M.Maldonado, M.Dominguez, V.Segarra, F.Caturla. 1,7-Naphthyridine 1-Oxides As Novel Potent and Selective Inhibitors of P38 Mitogen Activated Protein Kinase J.Med.Chem. V. 54 7899 2011.
ISSN: ISSN 0022-2623
PubMed: 21999461
DOI: 10.1021/JM200975U
Page generated: Fri Jul 11 08:00:11 2025

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