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Zinc 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
Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was 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:

Zinc binding site 1 out of 1 in 3svp

Go back to Zinc Binding Sites List in 3svp
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn900

b:48.1
occ:1.00
 SG A:CYS326 2.3 55.2 1.0
SG B:CYS326 2.3 54.1 1.0
SG A:CYS331 2.4 47.9 1.0
SG B:CYS331 2.4 46.9 1.0
CB B:CYS331 3.2 52.0 1.0
CB A:CYS331 3.3 50.6 1.0
CB A:CYS326 3.3 59.8 1.0
CB B:CYS326 3.4 59.5 1.0
CA B:CYS331 3.6 52.3 1.0
CA A:CYS331 3.6 53.5 1.0
N A:MET332 4.0 52.4 1.0
N B:MET332 4.1 50.0 1.0
N A:GLY333 4.1 47.6 1.0
C A:CYS331 4.2 52.8 1.0
N B:GLY333 4.3 47.1 1.0
C B:CYS331 4.3 50.8 1.0
CA A:GLY333 4.5 45.1 1.0
CA B:GLY333 4.6 45.5 1.0
CA A:CYS326 4.7 62.1 1.0
CA B:CYS326 4.7 60.8 1.0
O B:ILE330 4.8 58.6 1.0
N B:CYS331 4.8 55.5 1.0
N A:CYS331 4.9 56.2 1.0
C A:MET332 4.9 49.0 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: Sat Oct 26 16:09:20 2024

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