Atomistry » Fluorine » PDB 3g72-3gwv » 3gc9
Atomistry »
  Fluorine »
    PDB 3g72-3gwv »
      3gc9 »

Fluorine 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:

Zinc (Zn) 1 atom
Chlorine (Cl) 6 atoms
Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3gc9

Go back to Fluorine Binding Sites List in 3gc9
Fluorine binding site 1 out of 2 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F365

b:33.4
occ:1.00
F27 A:B45365 0.0 33.4 1.0
C23 A:B45365 1.3 32.3 1.0
C24 A:B45365 2.3 31.6 1.0
C22 A:B45365 2.4 32.6 1.0
C25 A:B45365 3.6 31.9 1.0
CB A:LEU104 3.6 28.4 1.0
C21 A:B45365 3.6 31.5 1.0
CG2 A:THR106 3.6 34.1 1.0
CD1 A:LEU104 3.9 31.6 1.0
CD1 A:LEU75 3.9 32.8 1.0
CD2 A:LEU86 4.0 31.4 1.0
C20 A:B45365 4.1 29.9 1.0
CG A:LEU104 4.3 29.6 1.0
O A:HOH626 4.4 43.7 1.0
CD2 A:LEU75 4.6 34.4 1.0
CD A:LYS53 4.7 34.4 1.0
OG1 A:THR106 4.8 34.4 1.0
CA A:LEU104 4.8 28.4 1.0
CB A:THR106 4.9 33.3 1.0
C A:LEU104 4.9 28.8 1.0
CG A:LEU75 4.9 34.2 1.0
CD2 A:LEU104 4.9 30.6 1.0
CB A:LYS53 4.9 30.3 1.0
CL26 A:B45365 5.0 34.3 1.0

Fluorine binding site 2 out of 2 in 3gc9

Go back to Fluorine Binding Sites List in 3gc9
Fluorine binding site 2 out of 2 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
B:F365

b:32.5
occ:1.00
F27 B:B45365 0.0 32.5 1.0
C23 B:B45365 1.3 32.3 1.0
C24 B:B45365 2.3 31.9 1.0
C22 B:B45365 2.4 31.8 1.0
CB B:LEU104 3.3 26.5 1.0
CG2 B:THR106 3.3 32.9 1.0
CD1 B:LEU75 3.6 33.2 1.0
C25 B:B45365 3.6 31.7 1.0
C21 B:B45365 3.6 31.7 1.0
CD1 B:LEU104 3.7 29.7 1.0
CG B:LEU104 4.1 27.1 1.0
C20 B:B45365 4.1 30.4 1.0
CD2 B:LEU86 4.5 36.7 1.0
C B:LEU104 4.5 26.9 1.0
CA B:LEU104 4.5 26.5 1.0
CD2 B:LEU75 4.5 31.9 1.0
CB B:THR106 4.6 31.2 1.0
OG1 B:THR106 4.6 33.4 1.0
O B:LEU104 4.6 26.9 1.0
CG B:LEU75 4.7 34.4 1.0
O B:HOH519 4.7 43.9 1.0
CD2 B:LEU104 4.8 28.1 1.0
CB B:LYS53 4.9 28.1 1.0
CL26 B:B45365 5.0 35.2 1.0
N B:VAL105 5.0 26.8 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: Sun Dec 13 11:46:46 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy