Chlorine in PDB 1ove: The Structure of P38 Alpha in Complex with A Dihydroquinolinone

All present enzymatic activity of The Structure of P38 Alpha in Complex with A Dihydroquinolinone:
2.7.1.37;

The structure of The Structure of P38 Alpha in Complex with A Dihydroquinolinone, PDB code: 1ove 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)	25.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.009, 87.100, 122.613, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23.3

The structure of The Structure of P38 Alpha in Complex with A Dihydroquinolinone 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 Dihydroquinolinone (pdb code 1ove). 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 Dihydroquinolinone, PDB code: 1ove:
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 Dihydroquinolinone


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 Dihydroquinolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:42.5 occ:1.00 CL1 A:358401 0.0 42.5 1.0 C1 A:358401 1.7 37.0 1.0 C6 A:358401 2.7 36.2 1.0 C2 A:358401 2.7 37.4 1.0 N1 A:358401 3.0 32.8 1.0 O A:ALA111 3.4 30.1 1.0 C7 A:358401 3.6 31.1 1.0 C11 A:358401 3.6 33.4 1.0 CB A:ALA157 3.7 26.3 1.0 C12 A:358401 3.7 33.8 1.0 C A:ALA111 3.7 30.6 1.0 OH A:TYR35 3.8 44.2 1.0 O1 A:358401 3.8 29.9 1.0 CA A:ALA157 4.0 25.9 1.0 C5 A:358401 4.0 36.4 1.0 C3 A:358401 4.0 35.7 1.0 N A:ASP112 4.1 30.4 1.0 CB A:ASP112 4.2 30.7 1.0 CA A:ASP112 4.2 31.5 1.0 N A:ALA111 4.3 30.4 1.0 CD2 A:LEU167 4.4 34.9 1.0 CA A:ALA111 4.4 30.8 1.0 C4 A:358401 4.5 35.9 1.0 C8 A:358401 4.6 32.2 1.0 N A:ALA157 4.8 24.8 1.0 C10 A:358401 4.8 32.7 1.0 CZ A:TYR35 4.9 44.7 1.0 C13 A:358401 4.9 35.6 1.0 O A:HOH1227 4.9 34.0 1.0 CE1 A:TYR35 4.9 44.8 1.0 C26 A:358401 5.0 39.4 1.0

Chlorine binding site 2 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydroquinolinone


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 Dihydroquinolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:40.4 occ:1.00 CL2 A:358401 0.0 40.4 1.0 C5 A:358401 1.7 36.4 1.0 C6 A:358401 2.7 36.2 1.0 C4 A:358401 2.7 35.9 1.0 N1 A:358401 3.0 32.8 1.0 CD1 A:LEU108 3.5 27.0 1.0 C11 A:358401 3.5 33.4 1.0 C7 A:358401 3.5 31.1 1.0 O1 A:358401 3.8 29.9 1.0 CG1 A:VAL30 3.9 38.9 1.0 CB A:ALA51 3.9 20.1 1.0 CG1 A:VAL38 4.0 30.5 1.0 C1 A:358401 4.0 37.0 1.0 C3 A:358401 4.1 35.7 1.0 C10 A:358401 4.1 32.7 1.0 C12 A:358401 4.2 33.8 1.0 CG2 A:VAL30 4.3 39.0 1.0 C9 A:358401 4.4 31.2 1.0 CB A:VAL30 4.4 39.1 1.0 C8 A:358401 4.5 32.2 1.0 C2 A:358401 4.6 37.4 1.0 CE1 A:TYR35 4.8 44.8 1.0 CG A:LEU108 5.0 26.9 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