Chlorine in PDB 1vaf: Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

Enzymatic activity of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

All present enzymatic activity of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477:
1.14.13.39;

Protein crystallography data

The structure of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477, PDB code: 1vaf was solved by R.Fedorov, R.Vasan, D.K.Ghosh, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	8.00 / 2.90
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	216.344, 216.344, 117.835, 90.00, 90.00, 120.00
*R / R_free (%)*	20.7 / 26.2

Other elements in 1vaf:

The structure of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Zinc	(Zn)	2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 (pdb code 1vaf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477, PDB code: 1vaf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1vaf

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Chlorine Binding Sites List in 1vaf

Chlorine binding site 1 out of 4 in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl902 b:47.2 occ:0.50	CL	A:ARR902	0.0	47.2	0.5
	C19	A:ARR902	1.7	59.1	0.5
	C18	A:ARR902	2.7	57.9	0.5
	C20	A:ARR902	2.7	57.6	0.5
	CD1	A:TYR485	3.3	53.9	1.0
	OD1	A:ASN348	3.5	61.4	1.0
	ND2	A:ASN348	3.5	58.9	1.0
	CG	A:ASN348	3.6	58.3	1.0
	CG	A:TYR485	4.0	53.3	1.0
	CB	A:TYR485	4.0	52.6	1.0
	C17	A:ARR902	4.1	51.9	0.5
	CE1	A:TYR485	4.1	53.9	1.0
	C15	A:ARR902	4.1	59.9	0.5
	O	A:ASN348	4.2	56.7	1.0
	CG	A:MET349	4.2	50.4	1.0
	CA	A:TYR485	4.3	52.6	1.0
	C16	A:ARR902	4.6	54.8	0.5
	CB	A:ASN348	4.6	56.2	1.0
	N	A:GLN486	4.7	55.6	1.0
	C	A:ASN348	4.7	55.3	1.0

Chlorine binding site 2 out of 4 in 1vaf

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Chlorine Binding Sites List in 1vaf

Chlorine binding site 2 out of 4 in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl902 b:45.4 occ:0.50	CL	A:ARR902	0.0	45.4	0.5
	C19	A:ARR902	1.7	51.4	0.5
	C18	A:ARR902	2.7	53.6	0.5
	C20	A:ARR902	2.7	57.6	0.5
	NH2	A:ARG260	3.3	49.1	1.0
	C17	A:ARR902	4.1	50.3	0.5
	C15	A:ARR902	4.1	59.9	0.5
	O	A:HOH987	4.2	74.0	1.0
	CB	A:ALA276	4.3	56.7	1.0
	C14	A:ARR902	4.4	58.9	0.5
	O	A:HOH982	4.5	37.7	1.0
	C16	A:ARR902	4.6	55.2	0.5
	CZ	A:ARG260	4.6	49.0	1.0
	CZ	A:ARG382	4.6	47.3	1.0
	O	A:HOH970	4.7	42.6	1.0
	NH1	A:ARG382	4.7	46.7	1.0
	NE	A:ARG382	4.8	47.9	1.0

Chlorine binding site 3 out of 4 in 1vaf

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Chlorine Binding Sites List in 1vaf

Chlorine binding site 3 out of 4 in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl903 b:47.2 occ:0.50	CL	B:ARR903	0.0	47.2	0.5
	C19	B:ARR903	1.7	59.1	0.5
	C18	B:ARR903	2.7	57.9	0.5
	C20	B:ARR903	2.7	57.6	0.5
	OD1	B:ASN348	3.0	62.5	1.0
	ND2	B:ASN348	3.3	59.1	1.0
	CG	B:ASN348	3.3	59.8	1.0
	CD1	B:TYR485	3.5	53.6	1.0
	O	B:ASN348	3.9	59.7	1.0
	C17	B:ARR903	4.1	51.9	0.5
	C15	B:ARR903	4.1	59.9	0.5
	CB	B:TYR485	4.2	53.5	1.0
	CG	B:TYR485	4.2	54.3	1.0
	CE1	B:TYR485	4.4	52.6	1.0
	CB	B:ASN348	4.4	58.3	1.0
	CA	B:TYR485	4.5	53.8	1.0
	C16	B:ARR903	4.6	54.8	0.5
	CG	B:MET349	4.6	52.6	1.0
	C	B:ASN348	4.7	57.6	1.0
	N	B:GLN486	4.7	57.2	1.0

Chlorine binding site 4 out of 4 in 1vaf

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Chlorine Binding Sites List in 1vaf

Chlorine binding site 4 out of 4 in the Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Inducible Nitric Oxide Synthase Oxygenase Domain Complexed with the Inhibitor Ar-R17477 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl903 b:40.3 occ:0.50	CL	B:ARR903	0.0	40.3	0.5
	C19	B:ARR903	1.7	58.4	0.5
	C18	B:ARR903	2.7	56.1	0.5
	C20	B:ARR903	2.7	57.6	0.5
	NH2	B:ARG260	3.4	56.7	1.0
	O	B:HOH1972	3.7	71.8	1.0
	C17	B:ARR903	4.1	50.8	0.5
	C15	B:ARR903	4.1	59.9	0.5
	CB	B:ALA276	4.2	57.4	1.0
	NH1	B:ARG260	4.3	57.5	1.0
	CZ	B:ARG260	4.3	55.6	1.0
	O	B:HOH1914	4.4	38.0	1.0
	NH1	B:ARG382	4.5	50.6	1.0
	C14	B:ARR903	4.5	58.9	0.5
	CZ	B:ARG382	4.6	51.6	1.0
	C16	B:ARR903	4.6	52.6	0.5
	O	B:HOH1903	4.7	48.0	1.0
	NE	B:ARG382	4.9	52.1	1.0
	NH2	B:ARG382	4.9	51.0	1.0

Reference:

R.Fedorov, R.Vasan, D.K.Ghosh, I.Schlichting. Structures of Nitric Oxide Synthase Isoforms Complexed with the Inhibitor Ar-R17477 Suggest A Rational Basis For Specificity and Inhibitor Design Proc.Natl.Acad.Sci.Usa V. 101 5892 2004.
ISSN: ISSN 0027-8424
PubMed: 15071192
DOI: 10.1073/PNAS.0306588101

Page generated: Sat Jul 20 03:00:45 2024

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