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Chlorine in PDB 3pnf: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2-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-(2-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-(2-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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnf 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) 39.08 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.982, 110.678, 164.149, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.5

Other elements in 3pnf:

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

Fluorine (F) 4 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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3pnf). 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-(2-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3pnf

Go back to Chlorine Binding Sites List in 3pnf
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-(2-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-(2-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:65.9
occ:1.00
 CL22 A:8BX800 0.0 65.9 1.0
C22 A:8BX800 1.8 56.4 1.0
F15 A:8BX800 2.5 64.8 1.0
C23 A:8BX800 2.7 54.8 1.0
C21 A:8BX800 2.9 57.8 1.0
C14 A:8BX800 3.3 61.1 1.0
N A:GLY586 3.9 25.8 1.0
O A:PRO565 3.9 27.7 1.0
C1C A:HEM750 3.9 27.5 1.0
CE1 A:PHE584 4.0 27.5 1.0
C24 A:8BX800 4.0 52.5 1.0
CD1 A:PHE584 4.0 26.8 1.0
NC A:HEM750 4.0 27.0 1.0
C26 A:8BX800 4.1 51.8 1.0
CHC A:HEM750 4.2 27.9 1.0
F16 A:8BX800 4.2 60.8 1.0
CA A:SER585 4.2 25.2 1.0
C A:SER585 4.3 26.0 1.0
O A:PHE584 4.4 25.0 1.0
FE A:HEM750 4.4 28.1 1.0
C2C A:HEM750 4.4 27.8 1.0
C4B A:HEM750 4.5 29.8 1.0
C4C A:HEM750 4.5 26.9 1.0
C13 A:8BX800 4.5 60.3 1.0
CG2 A:VAL567 4.5 27.4 1.0
NB A:HEM750 4.5 30.7 1.0
C25 A:8BX800 4.5 49.1 1.0
C A:PRO565 4.6 28.2 1.0
CA A:GLY586 4.7 27.8 1.0
C3C A:HEM750 4.7 26.9 1.0
CB A:PRO565 4.8 27.2 1.0
N A:VAL567 4.8 28.7 1.0
N A:SER585 4.8 25.5 1.0
CG A:PRO565 4.8 28.0 1.0
C A:PHE584 4.9 25.9 1.0
ND A:HEM750 5.0 30.0 1.0

Chlorine binding site 2 out of 2 in 3pnf

Go back to Chlorine Binding Sites List in 3pnf
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-(2-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-(2-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:59.4
occ:1.00
 CL22 B:8BX800 0.0 59.4 1.0
C22 B:8BX800 1.8 51.5 1.0
F15 B:8BX800 2.6 59.6 1.0
C23 B:8BX800 2.6 50.3 1.0
C21 B:8BX800 2.9 52.0 1.0
C14 B:8BX800 3.4 53.4 1.0
O B:PRO565 3.9 25.5 1.0
CE1 B:PHE584 3.9 24.4 1.0
CD1 B:PHE584 3.9 23.7 1.0
N B:GLY586 3.9 24.5 1.0
C24 B:8BX800 4.0 50.3 1.0
C1C B:HEM750 4.1 25.2 1.0
C26 B:8BX800 4.1 48.0 1.0
F16 B:8BX800 4.2 53.6 1.0
CA B:SER585 4.2 23.0 1.0
O B:PHE584 4.2 23.8 1.0
NC B:HEM750 4.2 25.9 1.0
C B:SER585 4.3 23.6 1.0
CG2 B:VAL567 4.4 26.9 1.0
C2C B:HEM750 4.4 23.9 1.0
CHC B:HEM750 4.4 27.2 1.0
C B:PRO565 4.5 26.4 1.0
N B:VAL567 4.5 24.9 1.0
C25 B:8BX800 4.6 48.3 1.0
C4C B:HEM750 4.6 25.6 1.0
C13 B:8BX800 4.6 48.3 1.0
FE B:HEM750 4.6 26.4 1.0
C3C B:HEM750 4.7 24.6 1.0
N B:SER585 4.7 23.2 1.0
C B:PHE584 4.7 22.9 1.0
C4B B:HEM750 4.7 27.7 1.0
CA B:GLY586 4.8 25.8 1.0
CB B:PRO565 4.8 25.3 1.0
NB B:HEM750 4.8 27.6 1.0
CB B:VAL567 4.8 24.9 1.0
CG B:PRO565 4.9 24.3 1.0
N B:ALA566 4.9 26.3 1.0
CA B:ALA566 5.0 26.0 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 02:31:22 2024

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