Fluorine in PDB 5w58: Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)

Enzymatic activity of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)

All present enzymatic activity of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor):
1.14.99.1;

Protein crystallography data

The structure of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor), PDB code: 5w58 was solved by S.Xu, M.C.Goodman, S.Banerjee, D.Piomelli, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	66.05 / 2.27
*Space group*	I 4₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	173.774, 173.774, 203.304, 90.00, 90.00, 90.00
*R / R_free (%)*	16.9 / 18.9

Other elements in 5w58:

The structure of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) (pdb code 5w58). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor), PDB code: 5w58:

Fluorine binding site 1 out of 1 in 5w58

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Fluorine Binding Sites List in 5w58

Fluorine binding site 1 out of 1 in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F709 b:65.2 occ:1.00	F18	A:FF8709	0.0	65.2	1.0
	C01	A:FF8709	1.3	51.0	1.0
	C02	A:FF8709	2.3	44.9	1.0
	C06	A:FF8709	2.4	42.9	1.0
	C08	A:FF8709	2.9	40.6	1.0
	C07	A:FF8709	3.0	40.4	1.0
	CB	A:SER530	3.0	42.6	1.0
	OG	A:SER530	3.3	54.5	1.0
	C03	A:FF8709	3.6	40.2	1.0
	CA	A:ALA527	3.6	41.0	1.0
	C05	A:FF8709	3.6	35.8	1.0
	CG1	A:VAL349	3.9	34.4	1.0
	C12	A:FF8709	4.0	41.8	1.0
	CB	A:ALA527	4.1	38.3	1.0
	N22	A:FF8709	4.1	66.9	1.0
	C04	A:FF8709	4.1	38.8	1.0
	O	A:ALA527	4.1	48.2	1.0
	CG2	A:VAL349	4.1	36.1	1.0
	C09	A:FF8709	4.2	42.3	1.0
	CD2	A:LEU531	4.4	39.5	1.0
	CG	A:LEU531	4.4	47.0	1.0
	O	A:GLY526	4.4	47.2	1.0
	C	A:ALA527	4.4	44.1	1.0
	N	A:ALA527	4.4	41.4	1.0
	CA	A:SER530	4.5	45.0	1.0
	N	A:LEU531	4.7	38.4	1.0
	C	A:GLY526	4.7	47.0	1.0
	CB	A:VAL349	4.7	41.0	1.0
	C13	A:FF8709	4.8	52.5	1.0
	C16	A:FF8709	4.8	43.3	1.0
	C	A:SER530	4.9	40.9	1.0
	C20	A:FF8709	4.9	76.0	1.0
	C23	A:FF8709	4.9	57.5	1.0
	C11	A:FF8709	4.9	40.3	1.0
	O19	A:FF8709	5.0	62.6	1.0

Reference:

M.C.Goodman, S.Xu, C.A.Rouzer, S.Banerjee, K.Ghebreselasie, M.Migliore, D.Piomelli, L.J.Marnett. Dual Cyclooxygenase-Fatty Acid Amide Hydrolase Inhibitor Exploits Novel Binding Interactions in the Cyclooxygenase Active Site. J. Biol. Chem. V. 293 3028 2018.
ISSN: ESSN 1083-351X
PubMed: 29326169
DOI: 10.1074/JBC.M117.802058

Page generated: Thu Aug 1 16:25:20 2024

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