Chlorine in PDB 1ouy: The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor

All present enzymatic activity of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor:
2.7.1.37;

The structure of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor, PDB code: 1ouy was solved by C.E.Fitzgerald, S.B.Patel, J.W.Becker, P.M.Cameron, D.Zaller, V.B.Pikounis, S.J.O'keefe, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.630, 86.764, 126.398, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.6

The structure of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor (pdb code 1ouy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor, PDB code: 1ouy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:31.1 occ:1.00 CL1 A:094501 0.0 31.1 1.0 C13 A:094501 1.7 37.3 1.0 C14 A:094501 2.7 40.5 1.0 C12 A:094501 2.8 40.3 1.0 N1 A:094501 3.1 44.4 1.0 CB A:ALA157 3.4 38.5 1.0 CD1 A:LEU167 3.5 41.5 1.0 C9 A:094501 3.7 43.8 1.0 C8 A:094501 3.7 43.9 1.0 O1 A:094501 3.9 47.5 1.0 CA A:ALA157 3.9 39.0 1.0 C15 A:094501 4.0 38.4 1.0 C17 A:094501 4.1 39.7 1.0 C7 A:094501 4.1 46.1 1.0 CB A:ASP112 4.2 46.2 1.0 CA A:ASP112 4.2 47.7 1.0 N A:ASP112 4.3 49.0 1.0 C A:ALA111 4.4 50.6 1.0 O A:ALA111 4.4 52.8 1.0 N A:ALA157 4.4 37.2 1.0 C16 A:094501 4.6 40.5 1.0 N2 A:094501 4.6 43.0 1.0 C11 A:094501 4.7 43.9 1.0 O A:SER154 4.8 31.7 1.0 O A:LEU156 4.8 32.5 1.0 C A:LEU156 4.8 33.8 1.0 CG A:LEU167 4.8 41.3 1.0

Chlorine binding site 2 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:34.4 occ:1.00 CL2 A:094501 0.0 34.4 1.0 C17 A:094501 1.8 39.7 1.0 C16 A:094501 2.7 40.5 1.0 C12 A:094501 2.8 40.3 1.0 N1 A:094501 3.1 44.4 1.0 CD1 A:LEU108 3.4 40.6 1.0 C9 A:094501 3.6 43.8 1.0 C8 A:094501 3.6 43.9 1.0 CG1 A:VAL30 3.8 51.1 1.0 O1 A:094501 3.9 47.5 1.0 C7 A:094501 4.0 46.1 1.0 C15 A:094501 4.1 38.4 1.0 C13 A:094501 4.1 37.3 1.0 CG A:LEU108 4.4 41.1 1.0 CB A:ALA51 4.4 32.0 1.0 N2 A:094501 4.5 43.0 1.0 C11 A:094501 4.6 43.9 1.0 C14 A:094501 4.6 40.5 1.0 CG2 A:VAL30 4.6 53.0 1.0 CB A:VAL30 4.7 52.2 1.0 C10 A:094501 5.0 43.3 1.0

C.E.Fitzgerald, S.B.Patel, J.W.Becker, P.M.Cameron, D.Zaller, V.B.Pikounis, S.J.O'keefe, G.Scapin. Structural Basis For P38ALPHA Map Kinase Quinazolinone and Pyridol-Pyrimidine Inhibitor Specificity Nat.Struct.Biol. V. 10 764 2003.
ISSN: ISSN 1072-8368
PubMed: 12897767
DOI: 10.1038/NSB949