Fluorine in PDB 6aum: Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

Enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

All present enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum was solved by S.D.Kodani, S.Bahkta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.Hammock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	36.89 / 2.95
*Space group*	P 6₅ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	92.713, 92.713, 243.736, 90.00, 90.00, 120.00
*R / R_free (%)*	19.3 / 25.5

Other elements in 6aum:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. (pdb code 6aum). 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 Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6aum

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Fluorine Binding Sites List in 6aum

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

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 Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F603 b:47.2 occ:1.00	F29	A:BXV603	0.0	47.2	1.0
	C26	A:BXV603	1.3	48.0	1.0
	F27	A:BXV603	2.1	49.0	1.0
	F28	A:BXV603	2.2	49.3	1.0
	O25	A:BXV603	2.2	47.8	1.0
	C24	A:BXV603	2.8	47.0	1.0
	C23	A:BXV603	3.1	46.3	1.0
	CD2	A:LEU408	3.5	39.3	1.0
	C30	A:BXV603	3.8	47.5	1.0
	CZ	A:PHE387	3.8	42.6	1.0
	CE1	A:PHE267	3.8	44.1	1.0
	CD1	A:LEU428	4.1	43.8	1.0
	C22	A:BXV603	4.2	47.3	1.0
	CD1	A:PHE267	4.4	42.5	1.0
	CE2	A:PHE387	4.4	42.3	1.0
	CD2	A:LEU428	4.6	46.0	1.0
	CG	A:LEU408	4.7	39.0	1.0
	CD1	A:LEU408	4.7	37.4	1.0
	C31	A:BXV603	4.8	47.8	1.0
	CE1	A:PHE387	4.9	43.5	1.0
	CZ	A:PHE267	4.9	44.6	1.0
	C1	A:BXV603	5.0	48.5	1.0
	CG	A:LEU428	5.0	45.6	1.0

Fluorine binding site 2 out of 3 in 6aum

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Fluorine Binding Sites List in 6aum

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

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 Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F603 b:49.0 occ:1.00	F27	A:BXV603	0.0	49.0	1.0
	C26	A:BXV603	1.3	48.0	1.0
	F29	A:BXV603	2.1	47.2	1.0
	F28	A:BXV603	2.1	49.3	1.0
	O25	A:BXV603	2.3	47.8	1.0
	C24	A:BXV603	2.7	47.0	1.0
	C30	A:BXV603	2.9	47.5	1.0
	CD1	A:TYR383	3.6	46.2	1.0
	SD	A:MET419	3.6	60.8	1.0
	CE	A:MET419	3.7	60.4	1.0
	CD2	A:LEU428	3.7	46.0	1.0
	C23	A:BXV603	3.7	46.3	1.0
	CZ	A:PHE387	3.9	42.6	1.0
	CG	A:TYR383	4.0	47.8	1.0
	CE1	A:TYR383	4.0	45.6	1.0
	C31	A:BXV603	4.1	47.8	1.0
	CE2	A:PHE387	4.3	42.3	1.0
	CD1	A:LEU428	4.4	43.8	1.0
	CB	A:TYR383	4.4	48.7	1.0
	CG	A:LEU428	4.6	45.6	1.0
	C22	A:BXV603	4.7	47.3	1.0
	CD2	A:TYR383	4.7	49.0	1.0
	CZ	A:TYR383	4.7	46.8	1.0
	CD2	A:LEU408	4.8	39.3	1.0
	C1	A:BXV603	4.8	48.5	1.0
	CE1	A:PHE387	4.9	43.5	1.0

Fluorine binding site 3 out of 3 in 6aum

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Fluorine Binding Sites List in 6aum

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

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 Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F603 b:49.3 occ:1.00	F28	A:BXV603	0.0	49.3	1.0
	C26	A:BXV603	1.3	48.0	1.0
	F27	A:BXV603	2.1	49.0	1.0
	F29	A:BXV603	2.2	47.2	1.0
	O25	A:BXV603	2.3	47.8	1.0
	CD2	A:LEU408	3.0	39.3	1.0
	CD2	A:LEU428	3.2	46.0	1.0
	C24	A:BXV603	3.5	47.0	1.0
	CE	A:MET419	3.6	60.4	1.0
	CD1	A:LEU428	3.7	43.8	1.0
	CD1	A:LEU417	3.9	58.0	1.0
	CG	A:LEU428	4.0	45.6	1.0
	SD	A:MET419	4.2	60.8	1.0
	C30	A:BXV603	4.3	47.5	1.0
	C23	A:BXV603	4.4	46.3	1.0
	CG	A:LEU408	4.5	39.0	1.0
	CB	A:LEU428	4.9	46.4	1.0

Reference:

S.D.Kodani, S.Bhakta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.D.Hammock. Identification and Optimization of Soluble Epoxide Hydrolase Inhibitors with Dual Potency Towards Fatty Acid Amide Hydrolase. Bioorg. Med. Chem. Lett. V. 28 762 2018.
ISSN: ESSN 1464-3405
PubMed: 29366648
DOI: 10.1016/J.BMCL.2018.01.003

Page generated: Thu Aug 1 17:42:40 2024

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