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Fluorine in PDB 4j03: Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant

Enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant

All present enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant, PDB code: 4j03 was solved by C.Morisseau, S.Pakhomova, S.H.Hwang, M.E.Newcomer, B.D.Hammock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.51 / 2.92
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 92.507, 92.507, 243.811, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 25

Other elements in 4j03:

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant (pdb code 4j03). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant, PDB code: 4j03:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 4j03

Go back to Fluorine Binding Sites List in 4j03
Fluorine binding site 1 out of 5 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant


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 Human Soluble Epoxide Hydrolase Complexed with Fulvestrant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:75.1
occ:1.00
 FAE A:FVS603 0.0 75.1 1.0
CBM A:FVS603 1.3 78.8 1.0
FAF A:FVS603 2.1 79.0 1.0
FAG A:FVS603 2.2 82.0 1.0
CBO A:FVS603 2.3 77.9 1.0
FAH A:FVS603 2.7 80.6 1.0
FAI A:FVS603 2.7 72.8 1.0
CD2 A:LEU408 3.2 47.7 1.0
CD2 A:LEU428 3.6 72.4 1.0
CBA A:FVS603 3.7 77.8 1.0
CD1 A:LEU408 4.3 46.3 1.0
CG A:LEU408 4.4 47.4 1.0
CAT A:FVS603 4.4 77.3 1.0
CZ A:PHE387 4.7 47.2 1.0
CD1 A:LEU428 4.7 75.0 1.0
CG A:LEU428 4.7 74.5 1.0
CE1 A:PHE267 4.9 50.5 1.0

Fluorine binding site 2 out of 5 in 4j03

Go back to Fluorine Binding Sites List in 4j03
Fluorine binding site 2 out of 5 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant


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 Human Soluble Epoxide Hydrolase Complexed with Fulvestrant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:79.0
occ:1.00
 FAF A:FVS603 0.0 79.0 1.0
CBM A:FVS603 1.3 78.8 1.0
FAE A:FVS603 2.1 75.1 1.0
FAG A:FVS603 2.2 82.0 1.0
CBO A:FVS603 2.3 77.9 1.0
FAI A:FVS603 2.7 72.8 1.0
CBA A:FVS603 2.9 77.8 1.0
CAT A:FVS603 3.2 77.3 1.0
CE1 A:TYR383 3.4 66.3 1.0
FAH A:FVS603 3.4 80.6 1.0
CD1 A:TYR383 3.5 65.5 1.0
CE2 A:PHE387 3.8 47.3 1.0
CZ A:PHE387 3.9 47.2 1.0
OH A:TYR466 4.0 51.5 1.0
CZ A:TYR383 4.2 67.6 1.0
CE1 A:PHE267 4.3 50.5 1.0
CD1 A:PHE267 4.3 49.0 1.0
CAY A:FVS603 4.4 78.3 1.0
CG A:TYR383 4.4 65.5 1.0
OAB A:FVS603 4.5 77.0 1.0
OH A:TYR383 4.8 70.1 1.0
CD2 A:LEU428 4.9 72.4 1.0
CZ A:TYR466 4.9 51.9 1.0
CE2 A:TYR383 5.0 65.8 1.0

Fluorine binding site 3 out of 5 in 4j03

Go back to Fluorine Binding Sites List in 4j03
Fluorine binding site 3 out of 5 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant


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 Human Soluble Epoxide Hydrolase Complexed with Fulvestrant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:82.0
occ:1.00
 FAG A:FVS603 0.0 82.0 1.0
CBM A:FVS603 1.4 78.8 1.0
FAE A:FVS603 2.2 75.1 1.0
FAF A:FVS603 2.2 79.0 1.0
CBO A:FVS603 2.4 77.9 1.0
FAH A:FVS603 2.7 80.6 1.0
CBA A:FVS603 2.9 77.8 1.0
FAI A:FVS603 3.5 72.8 1.0
CD1 A:TYR383 3.9 65.5 1.0
CE1 A:TYR383 4.1 66.3 1.0
CG A:TYR383 4.1 65.5 1.0
CAT A:FVS603 4.1 77.3 1.0
CD2 A:TYR383 4.4 64.8 1.0
CZ A:TYR383 4.4 67.6 1.0
CD1 A:LEU428 4.5 75.0 1.0
CD2 A:LEU428 4.6 72.4 1.0
CE2 A:TYR383 4.6 65.8 1.0
CB A:TYR383 4.7 65.5 1.0
CD2 A:LEU408 4.9 47.7 1.0

Fluorine binding site 4 out of 5 in 4j03

Go back to Fluorine Binding Sites List in 4j03
Fluorine binding site 4 out of 5 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:80.6
occ:1.00
 FAH A:FVS603 0.0 80.6 1.0
CBO A:FVS603 1.3 77.9 1.0
FAI A:FVS603 2.2 72.8 1.0
CBA A:FVS603 2.3 77.8 1.0
CBM A:FVS603 2.3 78.8 1.0
FAE A:FVS603 2.7 75.1 1.0
FAG A:FVS603 2.7 82.0 1.0
FAF A:FVS603 3.4 79.0 1.0
CAT A:FVS603 3.5 77.3 1.0
CZ2 A:TRP525 3.5 45.9 1.0
CH2 A:TRP525 3.9 45.0 1.0
CD2 A:LEU408 4.0 47.7 1.0
CE2 A:TRP525 4.6 46.9 1.0
CAY A:FVS603 4.7 78.3 1.0
CD2 A:HIS524 4.9 54.0 1.0

Fluorine binding site 5 out of 5 in 4j03

Go back to Fluorine Binding Sites List in 4j03
Fluorine binding site 5 out of 5 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Fulvestrant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:72.8
occ:1.00
 FAI A:FVS603 0.0 72.8 1.0
CBO A:FVS603 1.3 77.9 1.0
FAH A:FVS603 2.2 80.6 1.0
CBA A:FVS603 2.3 77.8 1.0
CBM A:FVS603 2.3 78.8 1.0
CAT A:FVS603 2.4 77.3 1.0
FAF A:FVS603 2.7 79.0 1.0
FAE A:FVS603 2.7 75.1 1.0
CH2 A:TRP525 3.4 45.0 1.0
FAG A:FVS603 3.5 82.0 1.0
O A:PHE267 3.8 47.7 1.0
CZ2 A:TRP525 3.8 45.9 1.0
CAY A:FVS603 4.0 78.3 1.0
CD A:PRO268 4.0 43.3 1.0
CD1 A:PHE267 4.1 49.0 1.0
C A:PHE267 4.5 44.9 1.0
CZ3 A:TRP525 4.5 44.0 1.0
CD2 A:LEU408 4.5 47.7 1.0
CE1 A:PHE267 4.6 50.5 1.0
CD1 A:LEU408 4.8 46.3 1.0
N A:PRO268 4.8 43.6 1.0
NE2 A:HIS524 4.8 55.8 1.0
OH A:TYR466 4.9 51.5 1.0
CD2 A:HIS524 4.9 54.0 1.0

Reference:

C.Morisseau, S.Pakhomova, S.H.Hwang, M.E.Newcomer, B.D.Hammock. Inhibition of Soluble Epoxide Hydrolase By Fulvestrant and Sulfoxides. Bioorg.Med.Chem.Lett. V. 23 3818 2013.
ISSN: ISSN 0960-894X
PubMed: 23684894
DOI: 10.1016/J.BMCL.2013.04.083
Page generated: Thu Aug 1 02:42:10 2024

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