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Chlorine in PDB 3ufs: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs 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) 37.64 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.833, 111.284, 164.241, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.3

Other elements in 3ufs:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufs). 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-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3ufs

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

b:51.2
occ:1.00
 CL2 A:HW6800 0.0 51.2 1.0
C25 A:HW6800 1.8 46.9 1.0
C26 A:HW6800 2.7 47.6 1.0
C24 A:HW6800 2.9 43.2 1.0
N A:MET589 3.2 32.2 1.0
CG A:GLU592 3.5 43.4 1.0
CMA A:HEM750 3.6 29.4 1.0
CB A:GLU592 3.6 35.7 1.0
CD2 A:TYR588 3.7 33.3 1.0
CA A:TYR588 3.8 33.5 1.0
CB A:MET589 4.0 30.2 1.0
C A:TYR588 4.0 33.1 1.0
C3A A:HEM750 4.0 31.3 1.0
O A:MET589 4.0 29.5 1.0
C21 A:HW6800 4.1 47.4 1.0
CHB A:HEM750 4.1 28.6 1.0
C23 A:HW6800 4.1 46.5 1.0
CA A:MET589 4.1 31.3 1.0
C4A A:HEM750 4.2 30.3 1.0
O A:TRP587 4.3 31.6 1.0
CE2 A:TYR588 4.4 38.2 1.0
CG A:TYR588 4.6 34.8 1.0
C1B A:HEM750 4.6 29.4 1.0
CB A:TYR588 4.6 33.9 1.0
C A:MET589 4.6 31.7 1.0
C22 A:HW6800 4.7 47.7 1.0
CD A:GLU592 4.8 50.6 1.0
CMB A:HEM750 4.8 29.5 1.0
C2B A:HEM750 4.9 32.3 1.0
N A:TYR588 4.9 33.8 1.0
C A:TRP587 4.9 32.7 1.0
C2A A:HEM750 5.0 33.1 1.0

Chlorine binding site 2 out of 2 in 3ufs

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

b:46.9
occ:1.00
 CL2 B:HW6800 0.0 46.9 1.0
C25 B:HW6800 1.8 42.4 1.0
C26 B:HW6800 2.7 41.5 1.0
C24 B:HW6800 2.9 38.8 1.0
N B:MET589 3.3 30.1 1.0
CMA B:HEM750 3.6 22.2 1.0
CD2 B:TYR588 3.8 30.5 1.0
CB B:GLU592 3.8 34.1 1.0
CA B:TYR588 3.9 30.8 1.0
C3A B:HEM750 4.0 30.2 1.0
C21 B:HW6800 4.1 41.3 1.0
CHB B:HEM750 4.1 32.3 1.0
C B:TYR588 4.1 30.2 1.0
CG B:GLU592 4.1 42.4 1.0
C23 B:HW6800 4.2 41.0 1.0
CB B:MET589 4.2 29.3 1.0
C4A B:HEM750 4.2 30.0 1.0
O B:MET589 4.2 27.9 1.0
O B:TRP587 4.2 29.6 1.0
CA B:MET589 4.3 29.5 1.0
CE2 B:TYR588 4.5 32.9 1.0
CD B:GLU592 4.5 50.7 1.0
CG B:TYR588 4.5 30.1 1.0
C1B B:HEM750 4.5 30.0 1.0
CB B:TYR588 4.5 30.4 1.0
C22 B:HW6800 4.6 40.5 1.0
CMB B:HEM750 4.7 29.1 1.0
C B:MET589 4.8 29.8 1.0
C2B B:HEM750 4.8 29.5 1.0
OE2 B:GLU592 4.9 55.7 1.0
N B:TYR588 4.9 30.8 1.0
C B:TRP587 4.9 30.8 1.0
C2A B:HEM750 4.9 33.5 1.0
OE1 B:GLU592 5.0 53.5 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 06:06:05 2024

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