Atomistry » Chlorine » PDB 3ste-3t4p » 3svp
Atomistry »
  Chlorine »
    PDB 3ste-3t4p »
      3svp »

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: Sun Jul 21 04:50:15 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