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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: Fri Jul 26 07:55:17 2024

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