Fluorine in PDB 3n8w: Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen

Enzymatic activity of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen

All present enzymatic activity of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen:
1.14.99.1;

Protein crystallography data

The structure of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen, PDB code: 3n8w was solved by R.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	46.91 / 2.75
*Space group*	P 6₅
*Cell size a, b, c (Å), α, β, γ (°)*	182.483, 182.483, 103.095, 90.00, 90.00, 120.00
*R / R_free (%)*	17.8 / 20.1

Other elements in 3n8w:

The structure of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen (pdb code 3n8w). 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 Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen, PDB code: 3n8w:

Fluorine binding site 1 out of 1 in 3n8w

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Fluorine Binding Sites List in 3n8w

Fluorine binding site 1 out of 1 in the Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen

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 R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F701 b:56.8 occ:1.00	F	A:FLP701	0.0	56.8	1.0
	C11	A:FLP701	1.3	55.9	1.0
	C10	A:FLP701	2.4	56.0	1.0
	C6	A:FLP701	2.4	54.9	1.0
	C2	A:FLP701	2.9	54.7	1.0
	C1	A:FLP701	3.0	54.5	1.0
	C9	A:FLP701	3.6	56.0	1.0
	C7	A:FLP701	3.6	54.6	1.0
	CD2	A:LEU352	3.8	49.5	1.0
	C3	A:FLP701	4.0	54.2	1.0
	C8	A:FLP701	4.1	55.3	1.0
	CG2	A:ILE523	4.1	49.8	1.0
	C	A:FLP701	4.2	54.4	1.0
	CG1	A:ILE523	4.2	50.8	1.0
	CG	A:LEU352	4.2	50.2	1.0
	CA	A:ILE523	4.3	49.1	1.0
	CB	A:ILE523	4.4	50.0	1.0
	CZ	A:PHE518	4.5	49.1	1.0
	CE2	A:PHE518	4.6	50.0	1.0
	CA	A:SER353	4.7	51.4	1.0
	CB	A:SER353	4.8	51.0	1.0
	N	A:SER353	4.8	50.8	1.0
	O	A:ILE523	4.9	47.9	1.0
	CB	A:LEU352	4.9	49.6	1.0
	CG1	A:VAL349	4.9	47.3	1.0
	C12	A:FLP701	4.9	56.6	1.0
	C4	A:FLP701	5.0	53.8	1.0

Reference:

R.S.Sidhu, J.Y.Lee, C.Yuan, W.L.Smith. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk Between Monomers Comprising Cyclooxygenase-1 Homodimers Biochemistry V. 49 7069 2010.
ISSN: ISSN 0006-2960
PubMed: 20669977
DOI: 10.1021/BI1003298

Page generated: Mon Jul 14 18:02:24 2025

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