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Chlorine in PDB 5fj2: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine

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

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:
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, PDB code: 5fj2 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) 39.060 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.734, 106.002, 156.241, 90.00, 90.00, 90.00
R / Rfree (%) 17.33 / 22.06

Other elements in 5fj2:

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 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 (pdb code 5fj2). 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, PDB code: 5fj2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5fj2

Go back to Chlorine Binding Sites List in 5fj2
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:0.5
occ:1.00
 CL A:XEB800 0.0 0.5 1.0
C24 A:XEB800 1.8 71.1 1.0
C23 A:XEB800 2.8 66.9 1.0
C25 A:XEB800 2.8 73.0 1.0
C28 A:XEB800 3.1 77.8 1.0
N29 A:XEB800 3.4 80.6 1.0
CB A:SER248 3.6 30.9 1.0
OG A:SER248 3.7 34.2 1.0
O A:HOH2116 4.0 49.0 1.0
C22 A:XEB800 4.1 65.7 1.0
C26 A:XEB800 4.1 71.0 1.0
OXT A:ACT861 4.4 39.7 1.0
NH1 A:ARG252 4.5 40.7 1.0
C21 A:XEB800 4.6 67.2 1.0
C30 A:XEB800 4.6 78.5 1.0
ND2 A:ASN340 4.7 39.0 1.0
O A:HOH2235 4.8 50.3 1.0

Chlorine binding site 2 out of 2 in 5fj2

Go back to Chlorine Binding Sites List in 5fj2
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:1.0
occ:1.00
 CL B:XEB800 0.0 1.0 1.0
C24 B:XEB800 1.8 70.0 1.0
N29 B:XEB800 2.3 70.2 1.0
C23 B:XEB800 2.7 66.9 1.0
C25 B:XEB800 2.8 70.8 1.0
C28 B:XEB800 3.1 70.0 1.0
OG B:SER248 3.3 34.6 1.0
CB B:SER248 3.4 29.8 1.0
C30 B:XEB800 3.4 72.8 1.0
OXT B:ACT861 3.8 40.4 1.0
NH1 B:ARG252 3.9 43.4 1.0
O B:HOH2108 3.9 39.5 1.0
C22 B:XEB800 4.0 67.7 1.0
C26 B:XEB800 4.1 70.6 1.0
CZ B:ARG252 4.5 48.9 1.0
C B:ACT861 4.5 42.1 1.0
C21 B:XEB800 4.6 68.2 1.0
CA B:SER248 4.8 29.5 1.0
ND2 B:ASN340 4.8 49.5 1.0
NH2 B:ARG252 4.9 50.3 1.0
CH3 B:ACT861 4.9 42.7 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 07:55:12 2024

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