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Chlorine in PDB 3svp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chloro-5-Fluorophenyl) Ethyl)Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3svp 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) 49.37 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.767, 111.152, 164.282, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 24.6

Other elements in 3svp:

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

Fluorine (F) 6 atoms
Zinc (Zn) 1 atom
Iron (Fe) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 3svp

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

b:50.6
occ:1.00
 CL25 A:JK5800 0.0 50.6 1.0
C25 A:JK5800 1.8 42.2 1.0
C24 A:JK5800 2.7 38.2 1.0
C26 A:JK5800 2.7 45.6 1.0
C1C A:HEM750 3.4 37.0 1.0
N A:GLY586 3.4 34.5 1.0
CHC A:HEM750 3.6 39.7 1.0
NC A:HEM750 3.8 37.7 1.0
C2C A:HEM750 3.9 39.0 1.0
C A:SER585 3.9 33.4 1.0
C23 A:JK5800 3.9 36.7 1.0
O A:PRO565 3.9 31.2 1.0
CA A:SER585 4.0 32.1 1.0
C4B A:HEM750 4.0 40.1 1.0
C21 A:JK5800 4.0 46.7 1.0
CD1 A:PHE584 4.1 32.1 1.0
NB A:HEM750 4.2 40.3 1.0
CA A:GLY586 4.2 35.3 1.0
CE1 A:PHE584 4.2 34.4 1.0
C4C A:HEM750 4.3 35.4 1.0
FE A:HEM750 4.3 36.8 1.0
C3C A:HEM750 4.4 35.1 1.0
CMC A:HEM750 4.4 34.8 1.0
C22 A:JK5800 4.5 39.4 1.0
O A:PHE584 4.5 32.0 1.0
N A:SER585 4.6 32.3 1.0
C A:PRO565 4.7 33.1 1.0
O A:SER585 4.7 31.7 1.0
CG A:PRO565 4.8 33.2 1.0
CB A:PRO565 4.8 32.9 1.0
C A:PHE584 4.9 31.3 1.0
C3B A:HEM750 4.9 41.9 1.0
F23 A:JK5800 5.0 38.3 1.0
C A:GLY586 5.0 37.4 1.0

Chlorine binding site 2 out of 2 in 3svp

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

b:58.5
occ:1.00
 CL25 B:JK5800 0.0 58.5 1.0
C25 B:JK5800 1.7 50.5 1.0
C24 B:JK5800 2.6 47.8 1.0
C26 B:JK5800 2.7 53.6 1.0
N B:GLY586 3.1 30.9 1.0
CHC B:HEM750 3.5 35.8 1.0
C1C B:HEM750 3.5 38.2 1.0
CA B:GLY586 3.7 33.4 1.0
C B:SER585 3.7 30.9 1.0
C4B B:HEM750 3.7 39.7 1.0
C23 B:JK5800 3.8 49.5 1.0
NC B:HEM750 3.9 37.1 1.0
O B:PRO565 3.9 28.7 1.0
C2C B:HEM750 4.0 39.3 1.0
C21 B:JK5800 4.0 54.9 1.0
CA B:SER585 4.1 28.6 1.0
NB B:HEM750 4.1 37.9 1.0
CD1 B:PHE584 4.3 34.7 1.0
CE1 B:PHE584 4.3 33.7 1.0
FE B:HEM750 4.4 33.8 1.0
C22 B:JK5800 4.4 52.5 1.0
C3B B:HEM750 4.5 41.5 1.0
O B:SER585 4.5 28.4 1.0
CG B:PRO565 4.5 31.1 1.0
C4C B:HEM750 4.5 34.4 1.0
CMC B:HEM750 4.5 40.0 1.0
C3C B:HEM750 4.5 36.0 1.0
C B:GLY586 4.6 34.5 1.0
N B:SER585 4.7 28.1 1.0
C B:PRO565 4.7 31.4 1.0
N B:TRP587 4.8 34.5 1.0
F23 B:JK5800 4.8 53.1 1.0
O B:PHE584 4.8 28.2 1.0
CB B:PRO565 4.9 30.1 1.0
C1B B:HEM750 4.9 37.4 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Fri Jul 11 10:30:00 2025

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