Atomistry » Chlorine » PDB 5aa2-5afw » 5ade
Atomistry »
  Chlorine »
    PDB 5aa2-5afw »
      5ade »

Chlorine in PDB 5ade: Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant 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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5ade 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) 55.780 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.560, 111.560, 164.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.29 / 24.82

Other elements in 5ade:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)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 M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine (pdb code 5ade). 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 M336V D597N Mutant Heme Domain in Complex with 7-((4-Chloro-3-(( Methylamino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5ade:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5ade

Go back to Chlorine Binding Sites List in 5ade
Chlorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant 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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant 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:0.9
occ:1.00
 CL A:XEB800 0.0 0.9 1.0
C24 A:XEB800 1.8 0.3 1.0
N29 A:XEB800 2.5 87.1 1.0
C23 A:XEB800 2.8 0.2 1.0
C25 A:XEB800 2.8 98.5 1.0
O A:HOH2112 3.0 37.3 1.0
C28 A:XEB800 3.1 91.9 1.0
C30 A:XEB800 3.7 82.3 1.0
O4 A:H4B760 3.9 83.1 1.0
CH2 A:TRP678 3.9 50.5 1.0
C22 A:XEB800 4.1 0.8 1.0
C26 A:XEB800 4.1 0.0 1.0
CG1 A:VAL336 4.3 30.2 1.0
CZ3 A:TRP678 4.6 49.2 1.0
C21 A:XEB800 4.6 0.2 1.0
CZ2 A:TRP678 4.9 42.4 1.0
C4 A:H4B760 5.0 70.4 1.0

Chlorine binding site 2 out of 2 in 5ade

Go back to Chlorine Binding Sites List in 5ade
Chlorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant 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 Rat Neuronal Nitric Oxide Synthase M336V D597N Mutant 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:0.4
occ:1.00
 CL B:XEB800 0.0 0.4 1.0
C24 B:XEB800 1.8 0.9 1.0
N29 B:XEB800 2.5 64.6 1.0
C23 B:XEB800 2.8 0.2 1.0
C25 B:XEB800 2.8 91.3 1.0
C28 B:XEB800 3.1 73.6 1.0
C30 B:XEB800 3.8 66.3 1.0
O B:HOH2122 3.8 42.1 1.0
C22 B:XEB800 4.1 0.6 1.0
C26 B:XEB800 4.1 94.2 1.0
CH2 B:TRP678 4.2 40.2 1.0
O4 B:H4B760 4.3 74.4 1.0
CG1 B:VAL336 4.5 21.5 1.0
C21 B:XEB800 4.6 93.9 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 05:10:25 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy