Chlorine in PDB 3fc1: Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor

All present enzymatic activity of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor:
2.7.11.24;

The structure of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor, PDB code: 3fc1 was solved by M.D.Jacobs, S.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.697, 85.958, 123.271, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.1

The structure of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor (pdb code 3fc1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor, PDB code: 3fc1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone 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 P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl361 b:54.4 occ:1.00 O X:HOH487 3.5 46.7 1.0 N X:THR221 3.8 26.9 1.0 OG1 X:THR221 3.8 26.7 1.0 CD X:ARG220 4.0 30.8 1.0 NH2 X:ARG220 4.1 33.1 1.0 CA X:ARG220 4.1 27.7 1.0 CB X:ARG220 4.3 27.6 1.0 C X:ARG220 4.5 27.3 1.0 CB X:THR221 4.6 26.4 1.0 O X:HOH489 4.7 30.6 1.0 CG X:ARG220 4.8 28.4 1.0 CA X:THR221 4.8 26.6 1.0 O X:GLY219 5.0 27.4 1.0 NE X:ARG220 5.0 32.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl362 b:34.6 occ:1.00 CL14 X:52P362 0.0 34.6 1.0 C13 X:52P362 1.7 35.4 1.0 C15 X:52P362 2.7 35.9 1.0 C12 X:52P362 2.7 33.7 1.0 C11 X:52P362 3.1 33.9 1.0 C10 X:52P362 3.6 33.2 1.0 C9 X:52P362 3.7 33.0 1.0 CD2 X:LEU167 3.8 42.6 1.0 C20 X:52P362 3.9 33.0 1.0 O X:HOH462 3.9 30.7 1.0 CB X:ALA157 3.9 31.7 1.0 CB X:ASP112 3.9 39.0 1.0 C16 X:52P362 4.0 35.4 1.0 C18 X:52P362 4.0 35.8 1.0 CA X:ALA157 4.1 32.0 1.0 O21 X:52P362 4.2 33.3 1.0 O X:ALA111 4.2 37.4 1.0 O X:SER154 4.2 32.0 1.0 N X:ASP112 4.3 38.4 1.0 CA X:ASP112 4.3 39.5 1.0 C X:ALA111 4.3 37.4 1.0 C17 X:52P362 4.5 35.0 1.0 N24 X:52P362 4.5 32.5 1.0 CD1 X:LEU167 4.6 43.3 1.0 N X:ALA157 4.6 31.9 1.0 O X:LEU156 4.7 32.0 1.0 N22 X:52P362 4.7 31.6 1.0 C8 X:52P362 4.8 33.0 1.0 CG X:LEU167 4.8 42.0 1.0 C X:LEU156 4.8 31.9 1.0 OD2 X:ASP112 4.8 38.0 1.0 CG X:ASP112 4.9 38.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of P38 Kinase Bound to Pyrimido-Pyridazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl362 b:38.6 occ:1.00 CL19 X:52P362 0.0 38.6 1.0 C18 X:52P362 1.7 35.8 1.0 C17 X:52P362 2.7 35.0 1.0 C12 X:52P362 2.7 33.7 1.0 C11 X:52P362 3.0 33.9 1.0 CD1 X:LEU108 3.1 32.9 1.0 C20 X:52P362 3.5 33.0 1.0 O21 X:52P362 3.5 33.3 1.0 C10 X:52P362 3.8 33.2 1.0 CG X:LEU108 4.0 33.2 1.0 CG1 X:VAL30 4.0 41.2 1.0 C16 X:52P362 4.0 35.4 1.0 C13 X:52P362 4.0 35.4 1.0 CG2 X:VAL30 4.1 40.1 1.0 C9 X:52P362 4.2 33.0 1.0 CA X:GLY110 4.4 35.0 1.0 N22 X:52P362 4.4 31.6 1.0 N X:GLY110 4.4 34.3 1.0 C15 X:52P362 4.5 35.9 1.0 CB X:VAL30 4.6 40.2 1.0 N24 X:52P362 4.7 32.5 1.0 C X:GLY110 4.7 35.5 1.0 C23 X:52P362 4.9 32.5 1.0 CB X:ALA51 4.9 31.4 1.0 CD2 X:LEU108 4.9 34.0 1.0

D.A.Pearlman, M.D.Jacobs, S.Bellon. N/A N/A.
ISSN: ISSN 0022-2623
PubMed: 16302819
DOI: 10.1021/JM050306M