Atomistry » Fluorine » PDB 4j0v-4jps » 4jma
Atomistry »
  Fluorine »
    PDB 4j0v-4jps »
      4jma »

Fluorine in PDB 4jma: Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol

Enzymatic activity of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol

All present enzymatic activity of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol:
1.11.1.5;

Protein crystallography data

The structure of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol, PDB code: 4jma was solved by S.E.Boyce, M.Fischer, I.Fish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.04 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.073, 74.649, 106.424, 90.00, 90.00, 90.00
R / Rfree (%) 14.1 / 16.2

Other elements in 4jma:

The structure of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol (pdb code 4jma). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol, PDB code: 4jma:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4jma

Go back to Fluorine Binding Sites List in 4jma
Fluorine binding site 1 out of 3 in the Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:22.8
occ:1.00
F1 A:3FA302 0.0 22.8 1.0
C3 A:3FA302 1.3 18.9 1.0
C1 A:3FA302 2.3 14.5 1.0
C5 A:3FA302 2.4 17.1 1.0
O1 A:3FA302 2.7 16.9 1.0
O A:HOH597 3.0 22.4 1.0
O A:GLY178 3.0 14.4 1.0
CA A:GLY190 3.4 17.1 1.0
CA A:LYS179 3.4 13.3 1.0
O A:HIS175 3.6 13.0 1.0
O A:HOH468 3.6 16.6 1.0
N A:GLY191 3.6 18.3 1.0
C A:GLY178 3.6 13.3 1.0
C2 A:3FA302 3.6 16.0 1.0
C6 A:3FA302 3.6 16.6 1.0
N A:LYS179 3.8 13.0 1.0
O A:LEU177 3.8 13.4 1.0
C A:GLY190 4.0 17.7 1.0
O A:GLY189 4.1 17.5 1.0
C4 A:3FA302 4.1 16.3 1.0
C A:LYS179 4.3 13.7 1.0
O A:HOH476 4.3 21.0 1.0
CB A:LYS179 4.4 13.9 1.0
C A:LEU177 4.4 13.6 1.0
N A:THR180 4.5 14.4 1.0
N A:GLY190 4.5 16.9 1.0
C A:HIS175 4.6 11.8 1.0
O2 A:3FA302 4.7 17.7 1.0
CA A:GLY178 4.7 12.9 1.0
CA A:GLY191 4.8 19.1 1.0
C A:GLY189 4.8 17.3 1.0
N A:ALA192 4.8 17.3 1.0
N A:GLY178 4.8 13.4 1.0

Fluorine binding site 2 out of 3 in 4jma

Go back to Fluorine Binding Sites List in 4jma
Fluorine binding site 2 out of 3 in the Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:22.9
occ:0.50
F1 A:3FA303 0.0 22.9 0.5
C3 A:3FA303 1.3 22.8 0.5
C4 A:3FA303 1.4 25.6 0.5
C2 A:3FA303 2.3 26.2 0.5
C1 A:3FA303 2.4 22.8 0.5
C5 A:3FA303 2.4 22.2 0.5
C6 A:3FA303 2.5 25.8 0.5
O1 A:3FA303 2.7 23.8 0.5
O2 A:3FA303 2.7 24.1 0.5
OG A:SER104 3.1 20.0 1.0
CA A:SER104 3.3 13.4 1.0
CB A:SER104 3.4 15.2 1.0
CE2 A:PHE108 3.5 19.3 1.0
C1 A:3FA303 3.6 28.0 0.5
CZ A:PHE108 3.6 17.2 1.0
C2 A:3FA303 3.6 24.7 0.5
C6 A:3FA303 3.6 22.7 0.5
CD2 A:LEU107 3.7 14.9 1.0
C5 A:3FA303 3.7 26.5 0.5
O A:SER104 3.9 13.3 1.0
CB A:LEU107 4.0 12.4 1.0
C A:SER104 4.1 12.8 1.0
C4 A:3FA303 4.1 23.6 0.5
CD2 A:PHE108 4.1 16.0 1.0
C3 A:3FA303 4.1 27.8 0.5
CE1 A:PHE108 4.1 17.0 1.0
CG A:LEU107 4.3 13.2 1.0
N A:SER104 4.4 13.9 1.0
ND1 A:HIS96 4.5 24.8 1.0
CG A:PHE108 4.7 14.6 1.0
O1 A:3FA303 4.7 28.5 0.5
CD1 A:PHE108 4.7 15.1 1.0
CG A:HIS96 4.7 22.2 1.0
O2 A:3FA303 4.7 24.8 0.5
CB A:HIS96 4.8 16.4 1.0
O A:SER103 4.9 14.8 1.0
O A:HOH527 5.0 23.2 1.0

Fluorine binding site 3 out of 3 in 4jma

Go back to Fluorine Binding Sites List in 4jma
Fluorine binding site 3 out of 3 in the Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Cytochrome C Peroxidase W191G-Gateless in Complex with 3-Fluorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:31.1
occ:0.50
F1 A:3FA303 0.0 31.1 0.5
C3 A:3FA303 1.4 27.8 0.5
C4 A:3FA303 1.4 23.6 0.5
C2 A:3FA303 2.3 24.7 0.5
C1 A:3FA303 2.4 28.0 0.5
C5 A:3FA303 2.4 26.5 0.5
CG A:GLU93 2.5 21.0 0.5
C6 A:3FA303 2.6 22.7 0.5
O2 A:3FA303 2.6 24.8 0.5
O1 A:3FA303 2.7 28.5 0.5
CZ A:PHE89 3.3 24.1 1.0
CG A:GLU93 3.3 19.8 0.5
CB A:GLU93 3.3 17.6 0.5
OE2 A:GLU93 3.4 28.2 0.5
CA A:GLU93 3.4 16.8 0.5
CD A:GLU93 3.4 25.0 0.5
CE1 A:PHE89 3.4 25.8 1.0
CA A:GLU93 3.5 17.1 0.5
CB A:GLU93 3.5 18.1 0.5
C1 A:3FA303 3.6 22.8 0.5
C2 A:3FA303 3.7 26.2 0.5
C6 A:3FA303 3.7 25.8 0.5
C5 A:3FA303 3.8 22.2 0.5
CE2 A:PHE89 3.9 22.7 1.0
CD2 A:HIS96 4.1 24.0 1.0
N A:GLU93 4.2 15.6 0.5
CD1 A:PHE89 4.2 23.4 1.0
N A:GLU93 4.2 15.7 0.5
C3 A:3FA303 4.2 22.8 0.5
C4 A:3FA303 4.2 25.6 0.5
CD A:GLU93 4.2 25.6 0.5
O A:PHE89 4.3 14.8 1.0
CB A:HIS96 4.5 16.4 1.0
CG A:HIS96 4.6 22.2 1.0
C A:GLU93 4.6 16.6 0.5
C A:GLU93 4.6 16.7 0.5
OE1 A:GLU93 4.6 29.2 0.5
CD2 A:PHE89 4.6 21.0 1.0
O A:GLU93 4.6 16.7 0.5
O A:GLU93 4.7 16.5 0.5
O1 A:3FA303 4.7 23.8 0.5
CG A:PHE89 4.7 18.6 1.0
O2 A:3FA303 4.8 24.1 0.5
OE1 A:GLU93 4.8 28.9 0.5
OE2 A:GLU93 4.9 35.0 0.5
C A:LEU92 4.9 15.4 1.0

Reference:

G.J.Rocklin, S.E.Boyce, M.Fischer, I.Fish, D.L.Mobley, B.K.Shoichet, K.A.Dill. Blind Prediction of Charged Ligand Binding Affinities in A Model Binding Site. J.Mol.Biol. V. 425 4569 2013.
ISSN: ISSN 0022-2836
PubMed: 23896298
DOI: 10.1016/J.JMB.2013.07.030
Page generated: Sun Dec 13 12:05:30 2020

Last articles

Ca in 3R8Y
Ca in 3RAQ
Ca in 3RB3
Ca in 3R5X
Ca in 3R5V
Ca in 3R6V
Ca in 3R6Q
Ca in 3R6Y
Ca in 3R9W
Ca in 3R68
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy