Chlorine in PDB 3gc7: The Structure of P38ALPHA in Complex with A Dihydroquinazolinone

All present enzymatic activity of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone:
2.7.11.24;

The structure of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone, PDB code: 3gc7 was solved by G.Scapin, S.B.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.864, 88.021, 121.767, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.8

The structure of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone (pdb code 3gc7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone, PDB code: 3gc7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone


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 P38ALPHA in Complex with A Dihydroquinazolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl361 b:27.1 occ:1.00 CL8 A:B45361 0.0 27.1 1.0 C2 A:B45361 1.7 24.6 1.0 C3 A:B45361 2.7 22.8 1.0 C1 A:B45361 2.7 25.3 1.0 N9 A:B45361 3.0 20.3 1.0 C10 A:B45361 3.3 18.6 1.0 C14 A:B45361 3.5 18.9 1.0 O15 A:B45361 3.5 16.6 1.0 CD1 A:LEU108 3.6 15.4 1.0 CB A:ALA51 3.9 15.2 1.0 C4 A:B45361 4.0 24.5 1.0 CG2 A:VAL30 4.0 29.7 1.0 C6 A:B45361 4.0 24.3 1.0 C19 A:B45361 4.0 18.8 1.0 CG1 A:VAL38 4.0 18.8 1.0 N11 A:B45361 4.1 17.8 1.0 CG1 A:VAL30 4.2 28.2 1.0 C13 A:B45361 4.3 18.5 1.0 C5 A:B45361 4.5 25.1 1.0 CB A:VAL30 4.5 28.7 1.0 C12 A:B45361 4.5 18.9 1.0

Chlorine binding site 2 out of 3 in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone


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 P38ALPHA in Complex with A Dihydroquinazolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl361 b:26.8 occ:1.00 CL7 A:B45361 0.0 26.8 1.0 C4 A:B45361 1.7 24.5 1.0 C3 A:B45361 2.7 22.8 1.0 C5 A:B45361 2.7 25.1 1.0 N9 A:B45361 2.9 20.3 1.0 C14 A:B45361 3.5 18.9 1.0 CB A:ALA157 3.6 14.7 1.0 C19 A:B45361 3.6 18.8 1.0 O A:ALA111 3.7 16.7 1.0 C10 A:B45361 3.7 18.6 1.0 C2 A:B45361 3.9 24.6 1.0 C6 A:B45361 4.0 24.3 1.0 O15 A:B45361 4.0 16.6 1.0 CA A:ALA157 4.0 14.9 1.0 C A:ALA111 4.1 17.4 1.0 CD2 A:LEU167 4.1 22.1 1.0 CB A:ASP112 4.4 18.5 1.0 N A:ASP112 4.4 18.2 1.0 O A:HOH467 4.4 44.9 1.0 C1 A:B45361 4.5 25.3 1.0 O A:HOH631 4.5 38.0 1.0 C13 A:B45361 4.6 18.5 1.0 CA A:ASP112 4.6 18.5 1.0 N11 A:B45361 4.7 17.8 1.0 C18 A:B45361 4.7 20.2 1.0 N A:ALA111 4.8 16.6 1.0 CG A:LEU167 4.8 22.2 1.0 N A:ALA157 4.8 15.0 1.0 CA A:ALA111 4.9 17.1 1.0 CD1 A:LEU167 5.0 26.7 1.0

Chlorine binding site 3 out of 3 in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl361 b:22.6 occ:1.00 CL26 A:B45361 0.0 22.6 1.0 C25 A:B45361 1.7 20.1 1.0 C24 A:B45361 2.6 19.6 1.0 C20 A:B45361 2.7 19.2 1.0 C16 A:B45361 3.1 19.7 1.0 CB A:ALA51 3.5 15.2 1.0 C13 A:B45361 3.5 18.5 1.0 C A:ALA51 3.5 15.0 1.0 C12 A:B45361 3.5 18.9 1.0 CG1 A:VAL38 3.6 18.8 1.0 N A:LYS53 3.6 16.3 1.0 C A:VAL52 3.6 15.9 1.0 O A:ALA51 3.6 14.9 1.0 N A:VAL52 3.7 14.9 1.0 CB A:LYS53 3.8 17.4 1.0 C17 A:B45361 3.9 19.9 1.0 C23 A:B45361 3.9 21.0 1.0 C21 A:B45361 4.0 20.5 1.0 O A:VAL52 4.0 15.2 1.0 CG2 A:VAL38 4.0 19.9 1.0 CA A:VAL52 4.0 15.5 1.0 CA A:ALA51 4.1 15.2 1.0 CA A:LYS53 4.1 17.1 1.0 CG2 A:THR106 4.3 12.6 1.0 CB A:VAL38 4.4 20.0 1.0 C22 A:B45361 4.4 20.6 1.0 C14 A:B45361 4.4 18.9 1.0 O A:LEU104 4.5 12.9 1.0 N11 A:B45361 4.6 17.8 1.0 C18 A:B45361 4.8 20.2 1.0 CG A:LYS53 4.8 19.0 1.0 F27 A:B45361 5.0 20.6 1.0

S.B.Patel, P.M.Cameron, S.J.O'keefe, B.Frantz-Wattley, J.Thompson, E.A.O'neill, T.Tennis, L.Liu, J.W.Becker, G.Scapin. The Three-Dimensional Structure of Map Kinase P38BETA: Different Features of the Atp-Binding Site in P38BETA Compared with P38ALPHA. Acta Crystallogr.,Sect.D V. 65 777 2009.
ISSN: ISSN 0907-4449
PubMed: 19622861
DOI: 10.1107/S090744490901600X