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Fluorine in PDB 7a7g: Soluble Epoxide Hydrolase in Complex with TK90

Enzymatic activity of Soluble Epoxide Hydrolase in Complex with TK90

All present enzymatic activity of Soluble Epoxide Hydrolase in Complex with TK90:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Soluble Epoxide Hydrolase in Complex with TK90, PDB code: 7a7g was solved by X.Ni, J.S.Kramer, T.Kirchner, E.Proschak, A.Chaikuad, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.60 / 2.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 137.808, 79.249, 90.443, 90, 130.62, 90
R / Rfree (%) 20.2 / 24.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Soluble Epoxide Hydrolase in Complex with TK90 (pdb code 7a7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Soluble Epoxide Hydrolase in Complex with TK90, PDB code: 7a7g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 1 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:40.3
occ:1.00
 F2 A:TK9601 0.0 40.3 1.0
C15 A:TK9601 1.3 41.9 1.0
F A:TK9601 2.1 48.5 1.0
F1 A:TK9601 2.1 40.5 1.0
C14 A:TK9601 2.4 37.8 1.0
C12 A:TK9601 2.9 35.0 1.0
C13 A:TK9601 3.0 38.5 1.0
CD1 A:PHE267 3.2 28.7 1.0
C16 A:TK9601 3.5 35.5 1.0
O A:PHE267 3.5 27.0 1.0
CE1 A:PHE267 3.6 29.6 1.0
CD A:PRO268 3.7 28.9 1.0
CH2 A:TRP525 3.8 29.9 1.0
C A:PHE267 4.1 27.6 1.0
CZ2 A:TRP525 4.3 30.1 1.0
C20 A:TK9601 4.3 38.3 1.0
N A:PRO268 4.3 28.0 1.0
N A:TK9601 4.4 34.0 1.0
CG A:PHE267 4.4 28.0 1.0
OH A:TYR466 4.4 32.2 1.0
CD2 A:LEU408 4.5 32.7 1.0
CG A:PRO268 4.6 29.7 1.0
C17 A:TK9601 4.6 37.6 1.0
CB A:PHE267 4.8 27.5 1.0
CZ3 A:TRP525 4.8 29.2 1.0
C19 A:TK9601 5.0 38.5 1.0
CZ A:PHE267 5.0 29.8 1.0

Fluorine binding site 2 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 2 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:48.5
occ:1.00
 F A:TK9601 0.0 48.5 1.0
C15 A:TK9601 1.3 41.9 1.0
F2 A:TK9601 2.1 40.3 1.0
F1 A:TK9601 2.1 40.5 1.0
C14 A:TK9601 2.4 37.8 1.0
C16 A:TK9601 2.7 35.5 1.0
CD2 A:LEU408 3.2 32.7 1.0
C13 A:TK9601 3.7 38.5 1.0
CE A:MET419 3.8 56.3 1.0
C17 A:TK9601 4.1 37.6 1.0
SD A:MET419 4.1 59.1 1.0
C12 A:TK9601 4.3 35.0 1.0
CZ2 A:TRP525 4.3 30.1 1.0
CG A:LEU408 4.5 32.8 1.0
CH2 A:TRP525 4.5 29.9 1.0
CD2 A:LEU428 4.6 55.1 1.0
CD1 A:LEU408 4.7 32.0 1.0
C20 A:TK9601 4.8 38.3 1.0
C18 A:TK9601 4.8 37.2 1.0
CE1 A:PHE267 4.9 29.6 1.0
C19 A:TK9601 4.9 38.5 1.0
O3 A:TK9601 5.0 40.6 1.0
CD1 A:PHE267 5.0 28.7 1.0

Fluorine binding site 3 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 3 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:40.5
occ:1.00
 F1 A:TK9601 0.0 40.5 1.0
C15 A:TK9601 1.4 41.9 1.0
F A:TK9601 2.1 48.5 1.0
F2 A:TK9601 2.1 40.3 1.0
C14 A:TK9601 2.4 37.8 1.0
C13 A:TK9601 3.1 38.5 1.0
C12 A:TK9601 3.2 35.0 1.0
CE A:MET419 3.4 56.3 1.0
C16 A:TK9601 3.4 35.5 1.0
OH A:TYR466 3.9 32.2 1.0
CE1 A:PHE267 4.0 29.6 1.0
CD1 A:PHE267 4.0 28.7 1.0
O A:TK9601 4.0 32.1 1.0
CE2 A:PHE387 4.0 40.6 1.0
CE2 A:TYR383 4.1 48.8 1.0
CZ A:PHE387 4.2 41.0 1.0
C20 A:TK9601 4.4 38.3 1.0
N A:TK9601 4.4 34.0 1.0
CD2 A:TYR383 4.5 50.9 1.0
SD A:MET419 4.6 59.1 1.0
C17 A:TK9601 4.6 37.6 1.0
C A:TK9601 4.7 33.4 1.0
CZ A:TYR383 4.8 49.0 1.0
CZ A:TYR466 4.9 32.4 1.0
CD2 A:LEU428 5.0 55.1 1.0
OH A:TYR383 5.0 49.4 1.0

Fluorine binding site 4 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 4 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:39.6
occ:1.00
 F2 B:TK9601 0.0 39.6 1.0
C15 B:TK9601 1.4 37.9 1.0
F1 B:TK9601 2.1 40.7 1.0
F B:TK9601 2.1 35.7 1.0
C14 B:TK9601 2.4 36.9 1.0
C12 B:TK9601 3.0 34.7 1.0
C13 B:TK9601 3.0 35.9 1.0
CD1 B:PHE267 3.3 25.5 1.0
O B:PHE267 3.3 24.8 1.0
C16 B:TK9601 3.5 38.1 1.0
CD B:PRO268 3.6 26.0 1.0
CE1 B:PHE267 3.7 26.1 1.0
CH2 B:TRP525 3.7 31.1 1.0
C B:PHE267 4.0 25.1 1.0
N B:PRO268 4.2 25.3 1.0
CZ2 B:TRP525 4.2 31.1 1.0
C20 B:TK9601 4.4 38.1 1.0
N B:TK9601 4.4 35.3 1.0
CG B:PHE267 4.5 25.3 1.0
OH B:TYR466 4.5 31.1 1.0
CD2 B:LEU408 4.5 32.6 1.0
CG B:PRO268 4.5 26.4 1.0
C17 B:TK9601 4.7 39.7 1.0
CZ3 B:TRP525 4.8 29.6 1.0
O B:HOH703 4.8 20.8 1.0
CB B:PHE267 4.9 25.1 1.0
NE2 B:HIS524 4.9 28.6 1.0

Fluorine binding site 5 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 5 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:35.7
occ:1.00
 F B:TK9601 0.0 35.7 1.0
C15 B:TK9601 1.3 37.9 1.0
F1 B:TK9601 2.1 40.7 1.0
F2 B:TK9601 2.1 39.6 1.0
C14 B:TK9601 2.3 36.9 1.0
C13 B:TK9601 3.0 35.9 1.0
C12 B:TK9601 3.2 34.7 1.0
C16 B:TK9601 3.4 38.1 1.0
CE B:MET419 3.5 63.2 1.0
OH B:TYR466 3.8 31.1 1.0
O B:TK9601 3.9 35.9 1.0
CD1 B:PHE267 3.9 25.5 1.0
CE1 B:PHE267 4.0 26.1 1.0
CE2 B:TYR383 4.0 44.0 1.0
CE2 B:PHE387 4.2 42.6 1.0
C20 B:TK9601 4.3 38.1 1.0
N B:TK9601 4.4 35.3 1.0
CZ B:PHE387 4.4 43.1 1.0
C17 B:TK9601 4.5 39.7 1.0
CD2 B:TYR383 4.6 46.6 1.0
C B:TK9601 4.6 34.5 1.0
SD B:MET419 4.7 64.5 1.0
CZ B:TYR383 4.8 44.4 1.0
CZ B:TYR466 4.9 31.1 1.0
OH B:TYR383 4.9 43.8 1.0
C19 B:TK9601 4.9 38.4 1.0

Fluorine binding site 6 out of 6 in 7a7g

Go back to Fluorine Binding Sites List in 7a7g
Fluorine binding site 6 out of 6 in the Soluble Epoxide Hydrolase in Complex with TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Soluble Epoxide Hydrolase in Complex with TK90 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:40.7
occ:1.00
 F1 B:TK9601 0.0 40.7 1.0
C15 B:TK9601 1.3 37.9 1.0
F B:TK9601 2.1 35.7 1.0
F2 B:TK9601 2.1 39.6 1.0
C14 B:TK9601 2.4 36.9 1.0
C16 B:TK9601 2.7 38.1 1.0
CD2 B:LEU408 3.3 32.6 1.0
C13 B:TK9601 3.7 35.9 1.0
CE B:MET419 3.8 63.2 1.0
C17 B:TK9601 4.1 39.7 1.0
SD B:MET419 4.1 64.5 1.0
CZ2 B:TRP525 4.3 31.1 1.0
C12 B:TK9601 4.3 34.7 1.0
CH2 B:TRP525 4.5 31.1 1.0
CG B:LEU408 4.6 32.5 1.0
CD2 B:LEU428 4.7 54.5 1.0
C18 B:TK9601 4.7 41.7 1.0
C20 B:TK9601 4.8 38.1 1.0
CD1 B:LEU408 4.8 31.6 1.0
CE1 B:PHE267 4.9 26.1 1.0
C19 B:TK9601 4.9 38.4 1.0
O3 B:TK9601 4.9 43.9 1.0
CD1 B:PHE267 5.0 25.5 1.0

Reference:

M.Hartmann, S.I.Bibli, D.Tews, X.Ni, T.Kircher, J.S.Kramer, W.Kilu, J.Heering, V.Hernandez-Olmos, L.Weizel, G.K.E.Scriba, S.Krait, S.Knapp, A.Chaikuad, D.Merk, I.Fleming, P.Fischer-Posovszky, E.Proschak. Combined Cardioprotective and Adipocyte Browning Effects Promoted By the Eutomer of Dual Seh/Ppar Gamma Modulator. J.Med.Chem. V. 64 2815 2021.
ISSN: ISSN 0022-2623
PubMed: 33620196
DOI: 10.1021/ACS.JMEDCHEM.0C02063
Page generated: Fri Aug 2 05:31:39 2024

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