Atomistry » Chlorine » PDB 3g7q-3gjx » 3gc9
Atomistry »
  Chlorine »
    PDB 3g7q-3gjx »
      3gc9 »

Chlorine in PDB 3gc9: The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor

Enzymatic activity of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor

All present enzymatic activity of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9 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 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.184, 158.823, 60.874, 90.00, 91.59, 90.00
R / Rfree (%) 22.2 / 27.5

Other elements in 3gc9:

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor (pdb code 3gc9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 1 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone 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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:33.3
occ:1.00
 CL8 A:B45365 0.0 33.3 1.0
C2 A:B45365 1.7 32.1 1.0
C1 A:B45365 2.7 31.7 1.0
C3 A:B45365 2.7 31.9 1.0
N9 A:B45365 3.0 29.8 1.0
C10 A:B45365 3.3 28.5 1.0
C14 A:B45365 3.5 29.2 1.0
CG1 A:VAL38 3.5 31.7 1.0
O15 A:B45365 3.6 26.9 1.0
CG2 A:VAL30 3.6 39.4 1.0
CB A:ALA51 3.7 30.2 1.0
CD1 A:LEU108 3.8 30.2 1.0
N11 A:B45365 3.9 29.0 1.0
C4 A:B45365 4.0 32.1 1.0
C6 A:B45365 4.0 31.4 1.0
C19 A:B45365 4.0 27.0 1.0
C13 A:B45365 4.2 29.6 1.0
C5 A:B45365 4.5 31.7 1.0
C12 A:B45365 4.5 28.6 1.0
O A:CYS39 4.5 29.3 1.0
CA A:ALA51 4.6 31.0 1.0
CB A:VAL30 4.8 38.8 1.0
C A:CYS39 4.9 29.8 1.0
CB A:VAL38 4.9 31.9 1.0
CG1 A:VAL30 4.9 39.4 1.0

Chlorine binding site 2 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 2 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone 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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:35.4
occ:1.00
 CL7 A:B45365 0.0 35.4 1.0
C4 A:B45365 1.7 32.1 1.0
C3 A:B45365 2.6 31.9 1.0
C5 A:B45365 2.7 31.7 1.0
N9 A:B45365 2.9 29.8 1.0
O A:ALA111 3.4 27.0 1.0
C14 A:B45365 3.5 29.2 1.0
C19 A:B45365 3.6 27.0 1.0
CB A:ALA157 3.6 27.9 1.0
CD1 A:LEU167 3.7 28.9 1.0
C10 A:B45365 3.7 28.5 1.0
C A:ALA111 3.8 27.2 1.0
O15 A:B45365 3.9 26.9 1.0
C2 A:B45365 3.9 32.1 1.0
C6 A:B45365 4.0 31.4 1.0
CA A:ALA157 4.1 28.4 1.0
N A:ASP112 4.2 27.2 1.0
N A:ALA111 4.3 28.1 1.0
O A:HOH574 4.3 33.6 1.0
CB A:ASP112 4.3 26.9 1.0
C1 A:B45365 4.4 31.7 1.0
CA A:ALA111 4.5 27.7 1.0
CA A:ASP112 4.5 26.9 1.0
CB A:MET109 4.6 32.1 1.0
C13 A:B45365 4.6 29.6 1.0
N11 A:B45365 4.7 29.0 1.0
N A:GLY110 4.7 30.7 1.0
CG A:LEU167 4.7 32.1 1.0
C18 A:B45365 4.8 28.4 1.0
CD2 A:LEU167 4.8 29.6 1.0
N A:ALA157 4.9 28.2 1.0
C A:GLY110 4.9 29.1 1.0
OD2 A:ASP112 5.0 30.8 1.0

Chlorine binding site 3 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 3 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:34.3
occ:1.00
 CL26 A:B45365 0.0 34.3 1.0
C25 A:B45365 1.7 31.9 1.0
C24 A:B45365 2.6 31.6 1.0
C20 A:B45365 2.7 29.9 1.0
C16 A:B45365 3.1 28.7 1.0
C12 A:B45365 3.4 28.6 1.0
C13 A:B45365 3.4 29.6 1.0
CB A:LYS53 3.6 30.3 1.0
CB A:ALA51 3.6 30.2 1.0
CG1 A:VAL38 3.7 31.7 1.0
N A:LYS53 3.7 30.0 1.0
C A:VAL52 3.7 30.0 1.0
C A:ALA51 3.8 30.8 1.0
N A:VAL52 3.8 30.6 1.0
OG1 A:THR106 3.8 34.4 1.0
C23 A:B45365 3.9 32.3 1.0
C17 A:B45365 4.0 28.6 1.0
C21 A:B45365 4.0 31.5 1.0
O A:ALA51 4.0 30.9 1.0
CA A:LYS53 4.1 30.5 1.0
O A:VAL52 4.1 29.5 1.0
CA A:VAL52 4.2 30.2 1.0
CG2 A:VAL38 4.2 32.2 1.0
CA A:ALA51 4.3 31.0 1.0
N11 A:B45365 4.4 29.0 1.0
C14 A:B45365 4.4 29.2 1.0
C22 A:B45365 4.5 32.6 1.0
CB A:VAL38 4.5 31.9 1.0
O A:LEU104 4.6 29.3 1.0
CG A:LYS53 4.6 32.8 1.0
CD A:LYS53 4.8 34.4 1.0
C18 A:B45365 4.9 28.4 1.0
F27 A:B45365 5.0 33.4 1.0

Chlorine binding site 4 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 4 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:34.9
occ:1.00
 CL8 B:B45365 0.0 34.9 1.0
C2 B:B45365 1.7 30.4 1.0
C1 B:B45365 2.7 30.2 1.0
C3 B:B45365 2.7 30.5 1.0
N9 B:B45365 3.0 26.6 1.0
C10 B:B45365 3.3 26.4 1.0
O15 B:B45365 3.5 25.1 1.0
CG2 B:VAL30 3.5 39.9 1.0
C14 B:B45365 3.6 27.5 1.0
CB B:ALA51 3.6 29.6 1.0
CD1 B:LEU108 3.6 28.8 1.0
CG1 B:VAL38 3.7 32.6 1.0
C4 B:B45365 3.9 31.5 1.0
C6 B:B45365 4.0 30.0 1.0
N11 B:B45365 4.1 27.0 1.0
C19 B:B45365 4.2 26.2 1.0
C13 B:B45365 4.2 27.9 1.0
C12 B:B45365 4.4 27.4 1.0
O B:CYS39 4.5 30.4 1.0
C5 B:B45365 4.5 31.4 1.0
CA B:ALA51 4.7 28.6 1.0
CB B:VAL30 4.7 39.5 1.0
CG1 B:VAL30 4.8 40.6 1.0
C B:CYS39 4.8 30.9 1.0
N B:SER40 5.0 30.0 1.0

Chlorine binding site 5 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 5 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:35.3
occ:1.00
 CL7 B:B45365 0.0 35.3 1.0
C4 B:B45365 1.7 31.5 1.0
C5 B:B45365 2.7 31.4 1.0
C3 B:B45365 2.7 30.5 1.0
N9 B:B45365 3.0 26.6 1.0
O B:ALA111 3.2 25.0 1.0
C14 B:B45365 3.6 27.5 1.0
CB B:ALA157 3.6 27.8 1.0
C19 B:B45365 3.6 26.2 1.0
C B:ALA111 3.6 25.6 1.0
CD1 B:LEU167 3.7 30.9 1.0
C10 B:B45365 3.7 26.4 1.0
C6 B:B45365 3.9 30.0 1.0
C2 B:B45365 3.9 30.4 1.0
O15 B:B45365 4.0 25.1 1.0
N B:ASP112 4.1 25.1 1.0
CB B:ASP112 4.2 24.9 1.0
CA B:ALA157 4.2 28.0 1.0
N B:ALA111 4.2 27.0 1.0
CA B:ALA111 4.4 26.3 1.0
CA B:ASP112 4.4 25.2 1.0
C1 B:B45365 4.4 30.2 1.0
O B:HOH641 4.5 35.5 1.0
CG B:LEU167 4.7 31.0 1.0
CD2 B:LEU167 4.7 30.0 1.0
N11 B:B45365 4.7 27.0 1.0
C13 B:B45365 4.7 27.9 1.0
C18 B:B45365 4.8 27.0 1.0
N B:GLY110 4.9 29.1 1.0
C B:GLY110 4.9 27.4 1.0
CB B:MET109 4.9 30.0 1.0

Chlorine binding site 6 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 6 out of 6 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:35.2
occ:1.00
 CL26 B:B45365 0.0 35.2 1.0
C25 B:B45365 1.7 31.7 1.0
C24 B:B45365 2.6 31.9 1.0
C20 B:B45365 2.7 30.4 1.0
C16 B:B45365 3.1 28.8 1.0
C13 B:B45365 3.4 27.9 1.0
C12 B:B45365 3.4 27.4 1.0
CB B:LYS53 3.5 28.1 1.0
CG1 B:VAL38 3.5 32.6 1.0
C B:VAL52 3.5 27.1 1.0
N B:LYS53 3.5 27.1 1.0
N B:VAL52 3.7 27.5 1.0
CB B:ALA51 3.7 29.6 1.0
O B:VAL52 3.8 26.5 1.0
C B:ALA51 3.8 28.4 1.0
C23 B:B45365 3.9 32.3 1.0
C17 B:B45365 3.9 26.5 1.0
CA B:LYS53 4.0 27.8 1.0
CA B:VAL52 4.0 27.7 1.0
C21 B:B45365 4.0 31.7 1.0
OG1 B:THR106 4.1 33.4 1.0
O B:ALA51 4.1 27.4 1.0
CG2 B:VAL38 4.3 32.3 1.0
CA B:ALA51 4.4 28.6 1.0
C14 B:B45365 4.4 27.5 1.0
C22 B:B45365 4.5 31.8 1.0
O B:LEU104 4.5 26.9 1.0
CB B:VAL38 4.5 33.4 1.0
N11 B:B45365 4.7 27.0 1.0
CG B:LYS53 4.7 30.4 1.0
C18 B:B45365 4.8 27.0 1.0
F27 B:B45365 5.0 32.5 1.0
CD B:LYS53 5.0 33.9 1.0

Reference:

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
Page generated: Fri Jul 11 05:36:39 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy