Chlorine in PDB 5fj3: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3 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) 62.962 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.670, 106.360, 156.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.04 / 23.02

Other elements in 5fj3:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate (pdb code 5fj3). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5fj3

Go back to Chlorine Binding Sites List in 5fj3
Chlorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:89.6
occ:1.00
 CL A:XEB800 0.0 89.6 1.0
C24 A:XEB800 1.8 88.8 1.0
C23 A:XEB800 2.8 85.9 1.0
C25 A:XEB800 2.8 87.9 1.0
C28 A:XEB800 3.1 87.5 1.0
C30 A:XEB800 3.6 80.8 1.0
N29 A:XEB800 3.9 84.1 1.0
CE1 A:TYR477 4.0 52.3 1.0
C22 A:XEB800 4.1 81.2 1.0
C26 A:XEB800 4.1 85.0 1.0
CD1 A:TYR477 4.1 52.4 1.0
ND2 A:ASN340 4.2 44.9 1.0
C21 A:XEB800 4.6 80.2 1.0
O A:HOH2069 4.9 56.8 1.0
CZ A:TYR477 4.9 62.0 1.0

Chlorine binding site 2 out of 2 in 5fj3

Go back to Chlorine Binding Sites List in 5fj3
Chlorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:77.2
occ:1.00
 CL B:XEB800 0.0 77.2 1.0
C24 B:XEB800 1.8 75.2 1.0
C23 B:XEB800 2.7 68.3 1.0
C25 B:XEB800 2.8 74.1 1.0
N29 B:XEB800 3.0 75.0 1.0
C28 B:XEB800 3.2 75.2 1.0
C30 B:XEB800 3.6 73.3 1.0
O B:HOH2031 3.6 53.4 1.0
ND2 B:ASN340 4.0 50.3 1.0
C22 B:XEB800 4.0 66.7 1.0
C26 B:XEB800 4.1 70.0 1.0
CE1 B:TYR477 4.1 56.4 1.0
CD1 B:TYR477 4.3 50.9 1.0
C21 B:XEB800 4.5 69.2 1.0
CD2 B:LEU107 4.9 44.8 1.0
CG B:ASN340 4.9 47.8 1.0

Reference:

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330
Page generated: Sat Dec 12 11:44:50 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy