Atomistry » Chlorine » PDB 3g72-3gjd » 3gc8
Atomistry »
  Chlorine »
    PDB 3g72-3gjd »
      3gc8 »

Chlorine in PDB 3gc8: The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone

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

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

Protein crystallography data

The structure of The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone, PDB code: 3gc8 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 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.124, 157.710, 60.360, 90.00, 91.57, 90.00
R / Rfree (%) 20.8 / 27.2

Other elements in 3gc8:

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

Fluorine (F) 2 atoms
Nickel (Ni) 1 atom
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone (pdb code 3gc8). 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 C162S in Complex with A Dihydroquinazolinone, PDB code: 3gc8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 1 out of 6 in the The Structure of P38BETA C162S 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 P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:35.6
occ:1.00
 CL8 A:B45365 0.0 35.6 1.0
C2 A:B45365 1.7 30.5 1.0
C3 A:B45365 2.7 30.3 1.0
C1 A:B45365 2.7 30.1 1.0
N9 A:B45365 3.0 28.6 1.0
C10 A:B45365 3.3 27.0 1.0
O15 A:B45365 3.5 24.8 1.0
C14 A:B45365 3.6 27.7 1.0
CB A:ALA51 3.7 27.8 1.0
CG1 A:VAL38 3.7 30.8 1.0
CG2 A:VAL30 3.7 40.7 1.0
CD1 A:LEU108 3.8 31.8 1.0
C4 A:B45365 3.9 30.2 1.0
C6 A:B45365 4.0 28.6 1.0
C19 A:B45365 4.2 26.4 1.0
C13 A:B45365 4.2 27.3 1.0
N11 A:B45365 4.2 26.7 1.0
C12 A:B45365 4.4 26.4 1.0
C5 A:B45365 4.5 28.8 1.0
O A:CYS39 4.6 32.3 1.0
CA A:ALA51 4.6 28.5 1.0
CB A:VAL30 4.9 40.5 1.0
CG1 A:VAL30 4.9 41.3 1.0
C A:CYS39 4.9 32.2 1.0

Chlorine binding site 2 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 2 out of 6 in the The Structure of P38BETA C162S 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 P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:34.6
occ:1.00
 CL7 A:B45365 0.0 34.6 1.0
C4 A:B45365 1.7 30.2 1.0
C3 A:B45365 2.6 30.3 1.0
C5 A:B45365 2.7 28.8 1.0
N9 A:B45365 2.8 28.6 1.0
O A:ALA111 3.3 28.8 1.0
C14 A:B45365 3.4 27.7 1.0
C19 A:B45365 3.4 26.4 1.0
CB A:ALA157 3.6 28.5 1.0
C10 A:B45365 3.6 27.0 1.0
CD2 A:LEU167 3.7 27.9 1.0
C A:ALA111 3.8 29.3 1.0
C2 A:B45365 3.9 30.5 1.0
C6 A:B45365 3.9 28.6 1.0
O15 A:B45365 4.0 24.8 1.0
CA A:ALA157 4.2 29.0 1.0
N A:ALA111 4.2 30.4 1.0
CB A:ASP112 4.3 28.9 1.0
N A:ASP112 4.3 29.2 1.0
C1 A:B45365 4.4 30.1 1.0
N11 A:B45365 4.5 26.7 1.0
CA A:ALA111 4.5 29.6 1.0
CD1 A:LEU167 4.5 29.9 1.0
C13 A:B45365 4.6 27.3 1.0
CA A:ASP112 4.6 29.0 1.0
C18 A:B45365 4.6 27.6 1.0
CG A:LEU167 4.7 31.7 1.0
N A:GLY110 4.7 33.1 1.0
CB A:MET109 4.8 32.9 1.0
OH A:TYR35 4.8 50.3 1.0
OD2 A:ASP112 4.8 31.8 1.0
C A:GLY110 4.9 31.3 1.0

Chlorine binding site 3 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 3 out of 6 in the The Structure of P38BETA C162S 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 P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:32.4
occ:1.00
 CL26 A:B45365 0.0 32.4 1.0
C25 A:B45365 1.7 27.2 1.0
C24 A:B45365 2.7 27.5 1.0
C20 A:B45365 2.7 26.4 1.0
C16 A:B45365 3.1 27.4 1.0
C12 A:B45365 3.3 26.4 1.0
C13 A:B45365 3.4 27.3 1.0
CB A:ALA51 3.4 27.8 1.0
CG1 A:VAL38 3.6 30.8 1.0
C A:VAL52 3.6 27.5 1.0
CB A:LYS53 3.6 28.6 1.0
N A:LYS53 3.7 28.0 1.0
C A:ALA51 3.7 28.1 1.0
N A:VAL52 3.7 27.8 1.0
O A:VAL52 3.8 27.2 1.0
C23 A:B45365 3.9 27.4 1.0
O A:ALA51 3.9 28.0 1.0
C21 A:B45365 4.0 26.9 1.0
C17 A:B45365 4.0 27.8 1.0
CA A:VAL52 4.1 27.4 1.0
CA A:LYS53 4.1 28.7 1.0
CA A:ALA51 4.2 28.5 1.0
OG1 A:THR106 4.3 35.8 1.0
CG2 A:VAL38 4.3 32.3 1.0
O A:LEU104 4.4 30.0 1.0
C14 A:B45365 4.4 27.7 1.0
C22 A:B45365 4.5 26.8 1.0
CB A:VAL38 4.5 33.1 1.0
CG A:LYS53 4.6 29.8 1.0
N11 A:B45365 4.6 26.7 1.0
C18 A:B45365 4.9 27.6 1.0
F27 A:B45365 5.0 29.8 1.0

Chlorine binding site 4 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 4 out of 6 in the The Structure of P38BETA C162S 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 4 of The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:33.3
occ:1.00
 CL8 B:B45365 0.0 33.3 1.0
C2 B:B45365 1.7 30.3 1.0
C3 B:B45365 2.7 29.4 1.0
C1 B:B45365 2.7 29.4 1.0
N9 B:B45365 2.9 28.3 1.0
C10 B:B45365 3.3 26.9 1.0
O15 B:B45365 3.4 24.8 1.0
CD1 B:LEU108 3.5 30.6 1.0
CB B:ALA51 3.6 27.4 1.0
C14 B:B45365 3.6 28.6 1.0
CG2 B:VAL30 3.7 39.6 1.0
CG1 B:VAL38 3.8 30.0 1.0
C4 B:B45365 3.9 29.9 1.0
C6 B:B45365 4.0 28.8 1.0
N11 B:B45365 4.2 28.1 1.0
C13 B:B45365 4.2 28.8 1.0
C19 B:B45365 4.3 28.0 1.0
C12 B:B45365 4.3 28.7 1.0
C5 B:B45365 4.5 29.4 1.0
CG1 B:VAL30 4.5 40.4 1.0
O B:CYS39 4.6 29.4 1.0
CA B:ALA51 4.6 28.0 1.0
CB B:VAL30 4.7 38.9 1.0
C B:CYS39 4.8 29.4 1.0
CG B:LEU108 5.0 31.3 1.0
N B:SER40 5.0 28.6 1.0

Chlorine binding site 5 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 5 out of 6 in the The Structure of P38BETA C162S 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 5 of The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:33.2
occ:1.00
 CL7 B:B45365 0.0 33.2 1.0
C4 B:B45365 1.7 29.9 1.0
C5 B:B45365 2.7 29.4 1.0
C3 B:B45365 2.7 29.4 1.0
N9 B:B45365 3.0 28.3 1.0
O B:ALA111 3.4 26.5 1.0
C19 B:B45365 3.5 28.0 1.0
C14 B:B45365 3.5 28.6 1.0
CB B:ALA157 3.6 30.3 1.0
C B:ALA111 3.7 26.7 1.0
CD1 B:LEU167 3.7 32.7 1.0
C10 B:B45365 3.7 26.9 1.0
C2 B:B45365 3.9 30.3 1.0
C6 B:B45365 4.0 28.8 1.0
N B:ASP112 4.0 27.1 1.0
CB B:ASP112 4.0 27.4 1.0
O15 B:B45365 4.1 24.8 1.0
N B:ALA111 4.2 27.1 1.0
CA B:ALA157 4.2 30.3 1.0
CA B:ASP112 4.3 27.7 1.0
CA B:ALA111 4.4 26.4 1.0
C1 B:B45365 4.4 29.4 1.0
C18 B:B45365 4.6 28.0 1.0
N11 B:B45365 4.6 28.1 1.0
C13 B:B45365 4.7 28.8 1.0
OH B:TYR35 4.7 50.7 1.0
CG B:LEU167 4.8 35.4 1.0
N B:GLY110 4.8 30.3 1.0
CD2 B:LEU167 4.8 33.7 1.0
C B:GLY110 4.9 27.9 1.0
CG B:ASP112 5.0 28.7 1.0

Chlorine binding site 6 out of 6 in 3gc8

Go back to Chlorine Binding Sites List in 3gc8
Chlorine binding site 6 out of 6 in the The Structure of P38BETA C162S 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 6 of The Structure of P38BETA C162S in Complex with A Dihydroquinazolinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:31.9
occ:1.00
 CL26 B:B45365 0.0 31.9 1.0
C25 B:B45365 1.7 28.5 1.0
C24 B:B45365 2.7 27.8 1.0
C20 B:B45365 2.7 28.2 1.0
C16 B:B45365 3.0 29.4 1.0
C12 B:B45365 3.3 28.7 1.0
C13 B:B45365 3.3 28.8 1.0
CG1 B:VAL38 3.4 30.0 1.0
CB B:LYS53 3.5 29.0 1.0
N B:LYS53 3.6 28.2 1.0
CB B:ALA51 3.6 27.4 1.0
C B:VAL52 3.7 28.1 1.0
N B:VAL52 3.8 27.9 1.0
C17 B:B45365 3.9 28.7 1.0
C B:ALA51 3.9 27.9 1.0
O B:VAL52 4.0 27.4 1.0
C23 B:B45365 4.0 27.2 1.0
C21 B:B45365 4.0 26.9 1.0
CA B:LYS53 4.0 29.1 1.0
CG2 B:VAL38 4.1 29.8 1.0
CA B:VAL52 4.2 27.8 1.0
CG2 B:THR106 4.2 30.5 1.0
O B:ALA51 4.3 28.2 1.0
CB B:VAL38 4.3 32.2 1.0
C14 B:B45365 4.4 28.6 1.0
CA B:ALA51 4.4 28.0 1.0
C22 B:B45365 4.5 26.4 1.0
CG B:LYS53 4.7 31.4 1.0
N11 B:B45365 4.7 28.1 1.0
O B:LEU104 4.7 30.4 1.0
C18 B:B45365 4.8 28.0 1.0
CD B:LYS53 5.0 35.1 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: Sat Jul 20 20:13:52 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy