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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: Thu Aug 1 02:54:57 2024

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