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Chlorine in PDB 5adb: Structure of Rat Neuronal Nitric Oxide Synthase 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 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 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 Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5adb 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) 39.081 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.650, 111.010, 165.110, 90.00, 90.00, 90.00
R / Rfree (%) 19.28 / 25.49

Other elements in 5adb:

The structure of Structure of Rat Neuronal 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:

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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine (pdb code 5adb). 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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 5adb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5adb

Go back to Chlorine Binding Sites List in 5adb
Chlorine binding site 1 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:0.1
occ:1.00
 CL A:XEB800 0.0 0.1 1.0
C24 A:XEB800 1.8 0.9 1.0
C25 A:XEB800 2.8 95.3 1.0
C23 A:XEB800 2.8 0.9 1.0
C28 A:XEB800 3.1 83.5 1.0
SD A:MET336 3.9 0.7 1.0
CG A:MET336 4.0 41.6 1.0
C26 A:XEB800 4.1 98.0 1.0
C22 A:XEB800 4.1 0.0 1.0
CD2 A:LEU337 4.4 54.6 1.0
CE A:MET336 4.4 72.8 1.0
N29 A:XEB800 4.5 81.6 1.0
CE1 A:TYR706 4.5 73.0 1.0
CH2 A:TRP678 4.6 54.5 1.0
C21 A:XEB800 4.6 92.7 1.0

Chlorine binding site 2 out of 2 in 5adb

Go back to Chlorine Binding Sites List in 5adb
Chlorine binding site 2 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:0.9
occ:1.00
 CL B:XEB800 0.0 0.9 1.0
C24 B:XEB800 1.8 0.7 1.0
N29 B:XEB800 2.6 97.9 1.0
C23 B:XEB800 2.8 0.1 1.0
C25 B:XEB800 2.8 0.8 1.0
C28 B:XEB800 3.2 0.7 1.0
O B:HOH2103 3.8 54.7 1.0
C30 B:XEB800 4.0 97.7 1.0
CE B:MET336 4.0 45.6 1.0
C22 B:XEB800 4.1 0.6 1.0
C26 B:XEB800 4.1 0.7 1.0
C21 B:XEB800 4.6 0.1 1.0
O4 B:H4B760 4.9 59.5 1.0
SD B:MET336 4.9 0.5 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 05:10:03 2024

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