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Chlorine in PDB 3pne: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-Chlorophenyl)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-Chlorophenyl)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-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pne was solved by H.Li, S.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.90 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.915, 110.872, 164.117, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.9

Other elements in 3pne:

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-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 8 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-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3pne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pne:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3pne

Go back to Chlorine Binding Sites List in 3pne
Chlorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-Chlorophenyl)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:31.0
occ:0.60
 CL23 A:8AX800 0.0 31.0 0.6
CL23 A:8AX800 0.4 39.3 0.4
C23 A:8AX800 1.5 36.1 0.4
C23 A:8AX800 1.8 25.4 0.6
C22 A:8AX800 2.5 35.3 0.4
C24 A:8AX800 2.5 35.6 0.4
C22 A:8AX800 2.7 24.7 0.6
C24 A:8AX800 2.8 25.2 0.6
N A:GLY586 3.3 32.8 1.0
C1C A:HEM750 3.6 34.6 1.0
C A:SER585 3.7 32.2 1.0
CHC A:HEM750 3.7 33.3 1.0
CA A:SER585 3.7 31.6 1.0
C21 A:8AX800 3.8 36.3 0.4
C25 A:8AX800 3.8 34.9 0.4
CD1 A:PHE584 3.8 32.3 1.0
O A:PRO565 3.9 34.4 1.0
NC A:HEM750 4.0 34.4 1.0
C21 A:8AX800 4.0 26.2 0.6
C2C A:HEM750 4.0 34.2 1.0
CE1 A:PHE584 4.0 31.4 1.0
CA A:GLY586 4.1 33.4 1.0
C25 A:8AX800 4.1 22.9 0.6
C4B A:HEM750 4.2 36.7 1.0
O A:PHE584 4.2 32.4 1.0
C26 A:8AX800 4.3 35.6 0.4
N A:SER585 4.3 32.4 1.0
O A:SER585 4.4 31.1 1.0
C4C A:HEM750 4.5 32.4 1.0
CMC A:HEM750 4.5 35.9 1.0
C3C A:HEM750 4.5 33.7 1.0
NB A:HEM750 4.5 35.3 1.0
C26 A:8AX800 4.5 24.8 0.6
C A:PHE584 4.5 32.5 1.0
FE A:HEM750 4.6 35.0 1.0
C A:PRO565 4.7 34.5 1.0
CG2 A:VAL567 4.8 31.2 1.0
CG A:PRO565 4.9 35.2 1.0
C A:GLY586 4.9 34.0 1.0
N A:VAL567 4.9 35.0 1.0
C14 A:8AX800 5.0 36.5 0.4
CB A:PRO565 5.0 34.3 1.0

Chlorine binding site 2 out of 4 in 3pne

Go back to Chlorine Binding Sites List in 3pne
Chlorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-Chlorophenyl)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:39.3
occ:0.40
 CL23 A:8AX800 0.0 39.3 0.4
CL23 A:8AX800 0.4 31.0 0.6
C23 A:8AX800 1.8 36.1 0.4
C23 A:8AX800 2.1 25.4 0.6
C22 A:8AX800 2.7 35.3 0.4
C24 A:8AX800 2.8 35.6 0.4
C22 A:8AX800 3.0 24.7 0.6
C24 A:8AX800 3.1 25.2 0.6
C1C A:HEM750 3.3 34.6 1.0
N A:GLY586 3.4 32.8 1.0
CHC A:HEM750 3.5 33.3 1.0
CD1 A:PHE584 3.5 32.3 1.0
C2C A:HEM750 3.6 34.2 1.0
C A:SER585 3.6 32.2 1.0
NC A:HEM750 3.6 34.4 1.0
CA A:SER585 3.7 31.6 1.0
CE1 A:PHE584 3.8 31.4 1.0
C21 A:8AX800 4.0 36.3 0.4
C3C A:HEM750 4.0 33.7 1.0
C4C A:HEM750 4.1 32.4 1.0
C4B A:HEM750 4.1 36.7 1.0
CMC A:HEM750 4.1 35.9 1.0
C25 A:8AX800 4.1 34.9 0.4
CA A:GLY586 4.1 33.4 1.0
N A:SER585 4.2 32.4 1.0
O A:PHE584 4.2 32.4 1.0
O A:PRO565 4.2 34.4 1.0
O A:SER585 4.3 31.1 1.0
C21 A:8AX800 4.3 26.2 0.6
C A:PHE584 4.4 32.5 1.0
C25 A:8AX800 4.4 22.9 0.6
NB A:HEM750 4.4 35.3 1.0
FE A:HEM750 4.5 35.0 1.0
C26 A:8AX800 4.6 35.6 0.4
CG A:PHE584 4.8 34.7 1.0
C26 A:8AX800 4.9 24.8 0.6
CG2 A:VAL567 4.9 31.2 1.0

Chlorine binding site 3 out of 4 in 3pne

Go back to Chlorine Binding Sites List in 3pne
Chlorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 3 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:36.9
occ:0.60
 CL23 B:8AX800 0.0 36.9 0.6
CL23 B:8AX800 0.5 33.1 0.4
C23 B:8AX800 1.4 27.5 0.4
C23 B:8AX800 1.8 32.6 0.6
C24 B:8AX800 2.3 26.6 0.4
C22 B:8AX800 2.5 28.3 0.4
C24 B:8AX800 2.7 32.6 0.6
C22 B:8AX800 2.7 32.4 0.6
N B:GLY586 3.3 30.9 1.0
C1C B:HEM750 3.5 31.7 1.0
C25 B:8AX800 3.6 25.5 0.4
C B:SER585 3.6 30.0 1.0
C21 B:8AX800 3.7 27.4 0.4
CHC B:HEM750 3.7 32.0 1.0
CA B:SER585 3.8 29.6 1.0
C2C B:HEM750 3.9 29.4 1.0
NC B:HEM750 3.9 31.8 1.0
CD1 B:PHE584 3.9 28.8 1.0
O B:PRO565 3.9 30.6 1.0
C25 B:8AX800 4.0 30.9 0.6
C21 B:8AX800 4.0 33.5 0.6
CE1 B:PHE584 4.1 33.0 1.0
CA B:GLY586 4.1 31.5 1.0
C26 B:8AX800 4.2 25.7 0.4
C4B B:HEM750 4.2 35.8 1.0
O B:PHE584 4.3 29.4 1.0
C4C B:HEM750 4.3 29.8 1.0
N B:SER585 4.3 28.3 1.0
C3C B:HEM750 4.3 29.0 1.0
CMC B:HEM750 4.4 29.6 1.0
O B:SER585 4.4 30.4 1.0
NB B:HEM750 4.5 32.5 1.0
C26 B:8AX800 4.5 32.5 0.6
C B:PHE584 4.6 28.6 1.0
FE B:HEM750 4.6 32.4 1.0
C B:PRO565 4.8 32.0 1.0
CG2 B:VAL567 4.9 30.3 1.0
C B:GLY586 4.9 32.8 1.0
C14 B:8AX800 5.0 28.5 0.4
CG B:PRO565 5.0 30.8 1.0

Chlorine binding site 4 out of 4 in 3pne

Go back to Chlorine Binding Sites List in 3pne
Chlorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 4 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:33.1
occ:0.40
 CL23 B:8AX800 0.0 33.1 0.4
CL23 B:8AX800 0.5 36.9 0.6
C23 B:8AX800 1.8 27.5 0.4
C23 B:8AX800 2.2 32.6 0.6
C22 B:8AX800 2.7 28.3 0.4
C24 B:8AX800 2.8 26.6 0.4
C22 B:8AX800 3.1 32.4 0.6
C24 B:8AX800 3.2 32.6 0.6
N B:GLY586 3.4 30.9 1.0
C1C B:HEM750 3.4 31.7 1.0
CD1 B:PHE584 3.5 28.8 1.0
C B:SER585 3.5 30.0 1.0
C2C B:HEM750 3.6 29.4 1.0
CA B:SER585 3.6 29.6 1.0
CE1 B:PHE584 3.7 33.0 1.0
CHC B:HEM750 3.7 32.0 1.0
NC B:HEM750 3.8 31.8 1.0
C3C B:HEM750 4.0 29.0 1.0
O B:PHE584 4.0 29.4 1.0
C21 B:8AX800 4.0 27.4 0.4
N B:SER585 4.0 28.3 1.0
C4C B:HEM750 4.1 29.8 1.0
C25 B:8AX800 4.1 25.5 0.4
CMC B:HEM750 4.1 29.6 1.0
O B:PRO565 4.2 30.6 1.0
CA B:GLY586 4.2 31.5 1.0
C B:PHE584 4.2 28.6 1.0
O B:SER585 4.2 30.4 1.0
C4B B:HEM750 4.3 35.8 1.0
C21 B:8AX800 4.4 33.5 0.6
C25 B:8AX800 4.5 30.9 0.6
C26 B:8AX800 4.6 25.7 0.4
FE B:HEM750 4.6 32.4 1.0
NB B:HEM750 4.7 32.5 1.0
CG B:PHE584 4.7 29.4 1.0
CG2 B:VAL567 4.9 30.3 1.0
C26 B:8AX800 4.9 32.5 0.6
N B:VAL567 4.9 29.6 1.0
CAC B:HEM750 4.9 27.1 1.0
C B:PRO565 5.0 32.0 1.0
CHD B:HEM750 5.0 29.2 1.0
CB B:SER585 5.0 29.8 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 02:31:24 2024

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