Chlorine in PDB 4caq: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine, PDB code: 4caq was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	49.42 / 1.95
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	52.068, 111.347, 165.232, 90.00, 90.00, 90.00
*R / R_free (%)*	18.555 / 22.777

Other elements in 4caq:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Zinc	(Zn)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine (pdb code 4caq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine, PDB code: 4caq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4caq

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Chlorine Binding Sites List in 4caq

Chlorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl800 b:0.2 occ:1.00	CL	A:M68800	0.0	0.2	1.0
	C23	A:M68800	1.8	0.3	1.0
	C22	A:M68800	2.8	0.8	1.0
	C24	A:M68800	2.8	0.6	1.0
	CZ3	B:TRP306	3.4	54.2	1.0
	CE3	B:TRP306	4.0	51.2	1.0
	C21	A:M68800	4.1	0.3	1.0
	C25	A:M68800	4.1	0.1	1.0
	CH2	B:TRP306	4.1	55.2	1.0
	C26	A:M68800	4.6	0.5	1.0

Chlorine binding site 2 out of 2 in 4caq

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Chlorine Binding Sites List in 4caq

Chlorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Chlorophenethylamino)Ethyl)Quinolin-2-Amine within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl800 b:0.6 occ:1.00	CL	B:M68800	0.0	0.6	1.0
	C23	B:M68800	1.8	0.3	1.0
	C22	B:M68800	2.7	0.6	1.0
	C24	B:M68800	2.8	0.8	1.0
	CZ3	A:TRP306	3.5	51.1	1.0
	CE3	A:TRP306	3.7	49.9	1.0
	C21	B:M68800	4.0	98.8	1.0
	C25	B:M68800	4.1	0.2	1.0
	CH2	A:TRP306	4.4	52.7	1.0
	C26	B:M68800	4.6	0.1	1.0
	CD2	A:TRP306	4.7	45.6	1.0
	CE	B:MET336	4.8	54.5	1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X

Page generated: Sun Jul 21 10:59:34 2024

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