Fluorine in PDB 4jnc: Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor

All present enzymatic activity of Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor:
3.1.3.76; 3.3.2.10;

The structure of Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor, PDB code: 4jnc was solved by L.M.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.48 / 1.96
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.285, 91.951, 45.870, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 21.9

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

Fluorine binding site 1 out of 3 in the Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor


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 Complexed with A Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.1 occ:1.00 F01 A:1LF601 0.0 23.1 1.0 C1 A:1LF601 1.3 23.7 1.0 F A:1LF601 2.1 24.5 1.0 F02 A:1LF601 2.2 23.8 1.0 C18 A:1LF601 2.3 23.8 1.0 C13 A:1LF601 3.0 23.3 1.0 C12 A:1LF601 3.0 23.2 1.0 C17 A:1LF601 3.4 23.9 1.0 CE A:MET419 3.5 28.7 1.0 CE2 A:PHE387 3.8 19.7 1.0 CE2 A:TYR383 3.9 27.0 1.0 CZ A:PHE387 3.9 20.2 1.0 CE1 A:PHE267 4.1 16.8 1.0 OH A:TYR466 4.2 17.3 1.0 CD1 A:PHE267 4.2 16.5 1.0 CD2 A:TYR383 4.2 28.1 1.0 C14 A:1LF601 4.3 24.0 1.0 N1 A:1LF601 4.4 23.3 1.0 O1 A:1LF601 4.4 21.8 1.0 C16 A:1LF601 4.6 23.9 1.0 SD A:MET419 4.8 30.2 1.0 CZ A:TYR383 4.8 27.1 1.0 C11 A:1LF601 4.9 23.4 1.0 C15 A:1LF601 4.9 23.7 1.0

Fluorine binding site 2 out of 3 in the Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor


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 Complexed with A Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.8 occ:1.00 F02 A:1LF601 0.0 23.8 1.0 C1 A:1LF601 1.3 23.7 1.0 F A:1LF601 2.2 24.5 1.0 F01 A:1LF601 2.2 23.1 1.0 C18 A:1LF601 2.4 23.8 1.0 C12 A:1LF601 3.0 23.2 1.0 C13 A:1LF601 3.0 23.3 1.0 O A:PHE267 3.5 16.7 1.0 C17 A:1LF601 3.5 23.9 1.0 CD1 A:PHE267 3.6 16.5 1.0 CH2 A:TRP525 3.7 18.0 1.0 CD A:PRO268 3.8 17.4 1.0 CE1 A:PHE267 3.9 16.8 1.0 C A:PHE267 4.2 16.7 1.0 CZ2 A:TRP525 4.2 18.4 1.0 C14 A:1LF601 4.3 24.0 1.0 CD2 A:LEU408 4.3 18.7 1.0 N1 A:1LF601 4.4 23.3 1.0 N A:PRO268 4.4 16.9 1.0 CG A:PRO268 4.6 17.6 1.0 C16 A:1LF601 4.7 23.9 1.0 CZ3 A:TRP525 4.7 18.1 1.0 CD1 A:LEU408 4.8 17.7 1.0 CG A:PHE267 4.8 16.3 1.0 OH A:TYR466 4.8 17.3 1.0

Fluorine binding site 3 out of 3 in the Soluble Epoxide Hydrolase Complexed with A Carboxamide Inhibitor


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 Complexed with A Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:24.5 occ:1.00 F A:1LF601 0.0 24.5 1.0 C1 A:1LF601 1.3 23.7 1.0 F01 A:1LF601 2.1 23.1 1.0 F02 A:1LF601 2.2 23.8 1.0 C18 A:1LF601 2.4 23.8 1.0 C17 A:1LF601 2.7 23.9 1.0 CD2 A:LEU408 3.4 18.7 1.0 CE A:MET419 3.5 28.7 1.0 C13 A:1LF601 3.7 23.3 1.0 SD A:MET419 3.9 30.2 1.0 C16 A:1LF601 4.1 23.9 1.0 C12 A:1LF601 4.3 23.2 1.0 CZ2 A:TRP525 4.5 18.4 1.0 CH2 A:TRP525 4.6 18.0 1.0 CG A:LEU408 4.7 18.1 1.0 CD2 A:LEU417 4.7 29.4 0.5 CD2 A:LEU428 4.8 28.6 1.0 C14 A:1LF601 4.8 24.0 1.0 O A:HOH908 4.9 44.0 1.0 CD1 A:LEU408 4.9 17.7 1.0 C15 A:1LF601 5.0 23.7 1.0

R.K.Thalji, J.J.Mcatee, S.Belyanskaya, M.Brandt, G.D.Brown, M.H.Costell, Y.Ding, J.W.Dodson, S.H.Eisennagel, R.E.Fries, J.W.Gross, M.R.Harpel, D.A.Holt, D.I.Israel, L.J.Jolivette, D.Krosky, H.Li, Q.Lu, T.Mandichak, T.Roethke, C.G.Schnackenberg, B.Schwartz, L.M.Shewchuk, W.Xie, D.J.Behm, S.A.Douglas, A.L.Shaw, J.P.Marino. Discovery of 1-(1,3,5-Triazin-2-Yl)Piperidine-4-Carboxamides As Inhibitors of Soluble Epoxide Hydrolase. Bioorg.Med.Chem.Lett. V. 23 3584 2013.
ISSN: ISSN 0960-894X
PubMed: 23664879
DOI: 10.1016/J.BMCL.2013.04.019