Atomistry » Fluorine » PDB 4csj-4dbq » 4d6u
Atomistry »
  Fluorine »
    PDB 4csj-4dbq »
      4d6u »

Fluorine in PDB 4d6u: Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121

Enzymatic activity of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121

All present enzymatic activity of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121:
1.10.2.2;

Protein crystallography data

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121, PDB code: 4d6u was solved by M.J.Capper, P.M.O'neill, N.Fisher, R.W.Strange, D.Moss, S.A.Ward, N.G.Berry, A.S.Lawrenson, S.S.Hasnain, G.A.Biagini, S.V.Antonyuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 4.09
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 129.490, 129.490, 719.936, 90.00, 90.00, 120.00
R / Rfree (%) 22.33 / 27.106

Other elements in 4d6u:

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 also contains other interesting chemical elements:

Iron (Fe) 8 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 (pdb code 4d6u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121, PDB code: 4d6u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 1 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:0.6
occ:1.00
 F1 C:G8U503 0.0 0.6 1.0
C1 C:G8U503 1.3 0.3 1.0
F3 C:G8U503 2.1 0.7 1.0
F2 C:G8U503 2.1 0.1 1.0
O29 C:G8U503 2.3 0.3 1.0
C4 C:G8U503 2.7 1.0 1.0
C9 C:G8U503 2.9 0.4 1.0
C5 C:G8U503 3.7 0.3 1.0
C8 C:G8U503 4.0 0.1 1.0
CE C:MET194 4.1 0.7 1.0
CE C:MET190 4.5 0.8 1.0
C6 C:G8U503 4.6 0.7 1.0
CG C:MET194 4.7 0.3 1.0
C7 C:G8U503 4.7 1.0 1.0
CD1 C:LEU197 4.9 0.4 1.0

Fluorine binding site 2 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 2 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:0.1
occ:1.00
 F2 C:G8U503 0.0 0.1 1.0
C1 C:G8U503 1.3 0.3 1.0
F1 C:G8U503 2.1 0.6 1.0
F3 C:G8U503 2.1 0.7 1.0
O29 C:G8U503 2.2 0.3 1.0
C4 C:G8U503 3.1 1.0 1.0
C9 C:G8U503 3.2 0.4 1.0
CB C:ALA193 3.8 0.6 1.0
C5 C:G8U503 4.4 0.3 1.0
CD2 C:LEU41 4.5 95.1 1.0
CG C:MET190 4.5 0.7 1.0
C8 C:G8U503 4.5 0.1 1.0
O C:MET190 4.7 0.0 1.0
CE C:MET190 5.0 0.8 1.0

Fluorine binding site 3 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 3 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:0.7
occ:1.00
 F3 C:G8U503 0.0 0.7 1.0
C1 C:G8U503 1.3 0.3 1.0
F1 C:G8U503 2.1 0.6 1.0
F2 C:G8U503 2.1 0.1 1.0
O29 C:G8U503 2.2 0.3 1.0
C4 C:G8U503 3.4 1.0 1.0
CD1 C:LEU197 3.6 0.4 1.0
CB C:ALA193 3.7 0.6 1.0
CG C:MET194 3.8 0.3 1.0
N C:MET194 4.0 0.3 1.0
C C:ALA193 4.0 0.1 1.0
C9 C:G8U503 4.2 0.4 1.0
O C:ALA193 4.3 0.0 1.0
CA C:MET194 4.3 0.9 1.0
C5 C:G8U503 4.3 0.3 1.0
CG C:LEU197 4.4 0.4 1.0
CA C:ALA193 4.5 0.2 1.0
O C:MET190 4.5 0.0 1.0
CE C:MET194 4.6 0.7 1.0
CB C:MET194 4.7 0.9 1.0

Fluorine binding site 4 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 4 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F503

b:0.0
occ:1.00
 F1 P:G8U503 0.0 0.0 1.0
C1 P:G8U503 1.3 0.8 1.0
F2 P:G8U503 2.1 0.6 1.0
F3 P:G8U503 2.1 0.5 1.0
O29 P:G8U503 2.2 1.0 1.0
C9 P:G8U503 2.5 0.6 1.0
C4 P:G8U503 2.7 0.6 1.0
C8 P:G8U503 3.7 0.5 1.0
CG P:MET190 4.0 0.7 1.0
C5 P:G8U503 4.0 0.5 1.0
CB P:ALA193 4.2 0.7 1.0
CD2 P:LEU41 4.4 0.7 1.0
SD P:MET190 4.6 0.3 1.0
O P:MET190 4.7 0.0 1.0
C7 P:G8U503 4.8 0.8 1.0
C6 P:G8U503 4.9 0.6 1.0
CB P:MET190 4.9 0.3 1.0

Fluorine binding site 5 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 5 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F503

b:0.6
occ:1.00
 F2 P:G8U503 0.0 0.6 1.0
C1 P:G8U503 1.3 0.8 1.0
F1 P:G8U503 2.1 0.0 1.0
F3 P:G8U503 2.1 0.5 1.0
O29 P:G8U503 2.2 1.0 1.0
CB P:ALA193 2.4 0.7 1.0
C P:ALA193 3.5 0.3 1.0
C4 P:G8U503 3.5 0.6 1.0
CA P:ALA193 3.5 0.8 1.0
N P:MET194 3.7 0.3 1.0
O P:ALA193 3.8 0.6 1.0
O P:MET190 3.9 0.0 1.0
C9 P:G8U503 4.0 0.6 1.0
CG P:MET194 4.4 0.9 1.0
CD1 P:LEU197 4.5 0.9 1.0
CA P:MET194 4.5 0.1 1.0
CG P:MET190 4.6 0.7 1.0
C5 P:G8U503 4.6 0.5 1.0
N P:ALA193 4.6 1.0 1.0
C P:MET190 4.7 0.8 1.0
CA P:MET190 4.8 0.3 1.0
CMB P:HEM502 4.8 0.7 1.0
CD2 P:LEU41 5.0 0.7 1.0

Fluorine binding site 6 out of 6 in 4d6u

Go back to Fluorine Binding Sites List in 4d6u
Fluorine binding site 6 out of 6 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F503

b:0.5
occ:1.00
 F3 P:G8U503 0.0 0.5 1.0
C1 P:G8U503 1.3 0.8 1.0
F2 P:G8U503 2.1 0.6 1.0
F1 P:G8U503 2.1 0.0 1.0
O29 P:G8U503 2.2 1.0 1.0
C4 P:G8U503 3.0 0.6 1.0
CG P:MET194 3.6 0.9 1.0
C9 P:G8U503 3.6 0.6 1.0
C5 P:G8U503 3.9 0.5 1.0
CD1 P:LEU197 4.2 0.9 1.0
CB P:ALA193 4.4 0.7 1.0
O P:MET190 4.4 0.0 1.0
N P:MET194 4.4 0.3 1.0
SD P:MET194 4.5 0.8 1.0
CG P:MET190 4.5 0.7 1.0
CA P:MET194 4.6 0.1 1.0
C P:ALA193 4.7 0.3 1.0
CB P:MET194 4.7 0.0 1.0
C8 P:G8U503 4.8 0.5 1.0
O P:ALA193 5.0 0.6 1.0
C6 P:G8U503 5.0 0.6 1.0

Reference:

M.J.Capper, P.M.O'neill, N.Fisher, R.W.Strange, D.Moss, S.A.Ward, N.G.Berry, A.S.Lawrenson, S.S.Hasnain, G.A.Biagini, S.V.Antonyuk. Antimalarial 4(1H)-Pyridones Bind to the Qi Site of Cytochrome BC1. Proc.Natl.Acad.Sci.Usa V. 112 755 2015.
ISSN: ISSN 0027-8424
PubMed: 25564664
DOI: 10.1073/PNAS.1416611112
Page generated: Thu Aug 1 00:51:57 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy