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Chlorine in PDB 3uft: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3uft 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) 46.99 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.845, 111.224, 164.111, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26

Other elements in 3uft:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3uft). 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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3uft:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3uft

Go back to Chlorine Binding Sites List in 3uft
Chlorine binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:63.9
occ:1.00
 CL2 A:HW7800 0.0 63.9 1.0
C25 A:HW7800 1.8 59.5 1.0
C26 A:HW7800 2.7 59.7 1.0
C24 A:HW7800 2.9 56.1 1.0
N A:MET589 3.4 43.7 1.0
CG A:GLU592 3.6 53.2 1.0
CD2 A:TYR588 3.7 40.4 1.0
CB A:GLU592 3.8 46.0 1.0
CMA A:HEM750 3.8 39.6 1.0
CA A:TYR588 3.8 43.7 1.0
C21 A:HW7800 4.1 60.0 1.0
C A:TYR588 4.1 43.7 1.0
C23 A:HW7800 4.1 57.0 1.0
CB A:MET589 4.1 41.7 1.0
C3A A:HEM750 4.2 39.1 1.0
CHB A:HEM750 4.2 36.5 1.0
O A:MET589 4.2 39.3 1.0
O A:TRP587 4.3 43.8 1.0
CA A:MET589 4.3 42.1 1.0
C4A A:HEM750 4.3 42.9 1.0
CE2 A:TYR588 4.5 46.2 1.0
C1B A:HEM750 4.5 36.2 1.0
CG A:TYR588 4.6 44.0 1.0
CB A:TYR588 4.6 44.1 1.0
C22 A:HW7800 4.6 56.9 1.0
CMB A:HEM750 4.7 39.3 1.0
CD A:GLU592 4.8 61.4 1.0
N A:TYR588 4.8 45.1 1.0
C A:MET589 4.8 42.5 1.0
C2B A:HEM750 4.8 40.0 1.0
C A:TRP587 4.9 44.2 1.0

Chlorine binding site 2 out of 2 in 3uft

Go back to Chlorine Binding Sites List in 3uft
Chlorine binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:62.8
occ:1.00
 CL2 B:HW7800 0.0 62.8 1.0
C25 B:HW7800 1.8 58.5 1.0
C26 B:HW7800 2.7 56.6 1.0
C24 B:HW7800 2.9 55.8 1.0
N B:MET589 3.3 39.9 1.0
CMA B:HEM750 3.6 29.3 1.0
OE1 B:GLU592 3.8 64.7 1.0
CD2 B:TYR588 3.8 39.3 1.0
CA B:TYR588 3.9 40.3 1.0
CB B:GLU592 3.9 44.1 1.0
CG B:GLU592 4.0 51.4 1.0
C3A B:HEM750 4.0 39.8 1.0
CB B:MET589 4.1 40.2 1.0
C21 B:HW7800 4.1 56.6 1.0
C B:TYR588 4.1 40.2 1.0
O B:TRP587 4.1 39.2 1.0
CHB B:HEM750 4.1 41.3 1.0
C23 B:HW7800 4.2 58.1 1.0
CA B:MET589 4.2 40.2 1.0
O B:MET589 4.2 39.2 1.0
CD B:GLU592 4.3 59.2 1.0
C4A B:HEM750 4.3 39.4 1.0
CMB B:HEM750 4.5 42.9 1.0
CB B:TYR588 4.5 40.0 1.0
CG B:TYR588 4.6 40.1 1.0
C1B B:HEM750 4.6 45.4 1.0
CE2 B:TYR588 4.6 42.3 1.0
C22 B:HW7800 4.7 56.7 1.0
C2B B:HEM750 4.7 43.6 1.0
C B:MET589 4.7 40.0 1.0
C B:TRP587 4.9 40.6 1.0
N B:TYR588 4.9 41.4 1.0
C2A B:HEM750 4.9 40.1 1.0

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Sun Jul 21 06:06:21 2024

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