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

Resolution Low / High (Å) 38.64 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.790, 111.215, 164.089, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.9

Other elements in 3nly:

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

Fluorine (F) 6 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3nly). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron 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-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nly:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nly

Go back to Iron Binding Sites List in 3nly
Iron 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-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:37.1
occ:1.00
 FE A:HEM750 0.0 37.1 1.0
NC A:HEM750 2.1 37.9 1.0
ND A:HEM750 2.1 36.7 1.0
NB A:HEM750 2.1 39.5 1.0
NA A:HEM750 2.2 42.2 1.0
SG A:CYS415 2.3 39.0 1.0
C1D A:HEM750 3.0 37.3 1.0
C4C A:HEM750 3.0 36.4 1.0
C1C A:HEM750 3.1 37.8 1.0
C4B A:HEM750 3.1 41.3 1.0
C1B A:HEM750 3.1 41.5 1.0
C4D A:HEM750 3.1 40.6 1.0
C4A A:HEM750 3.1 41.2 1.0
C1A A:HEM750 3.2 40.1 1.0
CB A:CYS415 3.3 37.9 1.0
CHD A:HEM750 3.4 38.9 1.0
CHC A:HEM750 3.4 40.8 1.0
CHB A:HEM750 3.5 36.7 1.0
CHA A:HEM750 3.6 41.6 1.0
CA A:CYS415 4.1 36.8 1.0
C12 A:3XC800 4.1 46.9 1.0
C13 A:3XC800 4.2 49.1 1.0
C3C A:HEM750 4.3 40.0 1.0
C2D A:HEM750 4.3 38.1 1.0
C3B A:HEM750 4.3 42.4 1.0
C2C A:HEM750 4.3 39.9 1.0
C3D A:HEM750 4.3 39.0 1.0
C2B A:HEM750 4.3 42.2 1.0
C11 A:3XC800 4.3 47.0 1.0
NE1 A:TRP409 4.4 37.2 1.0
C3A A:HEM750 4.4 40.2 1.0
C2A A:HEM750 4.4 41.4 1.0
C14 A:3XC800 4.5 49.1 1.0
C16 A:3XC800 4.7 46.2 1.0
C15 A:3XC800 4.8 45.8 1.0
C A:CYS415 4.8 37.5 1.0
F5 A:3XC800 4.8 47.2 1.0
N A:GLY417 4.8 39.9 1.0
CD1 A:TRP409 4.9 39.0 1.0
N A:VAL416 5.0 36.9 1.0
C4 A:3XC800 5.0 46.9 1.0
F6 A:3XC800 5.0 50.7 1.0

Iron binding site 2 out of 2 in 3nly

Go back to Iron Binding Sites List in 3nly
Iron 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-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:35.9
occ:1.00
 FE B:HEM750 0.0 35.9 1.0
NA B:HEM750 2.0 39.3 1.0
ND B:HEM750 2.1 33.6 1.0
NB B:HEM750 2.1 37.0 1.0
NC B:HEM750 2.2 34.5 1.0
SG B:CYS415 2.3 36.0 1.0
C1A B:HEM750 3.0 40.6 1.0
C4D B:HEM750 3.0 36.0 1.0
C4B B:HEM750 3.1 40.5 1.0
C1D B:HEM750 3.1 34.4 1.0
C4A B:HEM750 3.1 39.6 1.0
C1B B:HEM750 3.1 39.1 1.0
C4C B:HEM750 3.1 34.3 1.0
C1C B:HEM750 3.2 35.5 1.0
CB B:CYS415 3.2 35.6 1.0
CHA B:HEM750 3.3 37.4 1.0
CHC B:HEM750 3.5 36.2 1.0
CHD B:HEM750 3.5 33.1 1.0
CHB B:HEM750 3.5 38.9 1.0
C12 B:3XC800 4.1 44.6 1.0
CA B:CYS415 4.1 34.9 1.0
C13 B:3XC800 4.2 45.2 1.0
C2A B:HEM750 4.2 42.2 1.0
C11 B:3XC800 4.3 45.3 1.0
C3D B:HEM750 4.3 37.2 1.0
C3A B:HEM750 4.3 40.0 1.0
C2D B:HEM750 4.3 36.0 1.0
C3B B:HEM750 4.3 41.3 1.0
C2B B:HEM750 4.4 40.2 1.0
C3C B:HEM750 4.4 35.4 1.0
NE1 B:TRP409 4.4 36.8 1.0
C2C B:HEM750 4.4 36.1 1.0
C14 B:3XC800 4.5 46.9 1.0
C16 B:3XC800 4.6 43.5 1.0
C15 B:3XC800 4.6 44.1 1.0
N B:GLY417 4.8 38.1 1.0
C B:CYS415 4.8 35.6 1.0
F5 B:3XC800 4.8 45.8 1.0
F6 B:3XC800 4.9 50.6 1.0
C4 B:3XC800 4.9 46.5 1.0
N B:VAL416 5.0 36.1 1.0
CD1 B:TRP409 5.0 38.1 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Sun Aug 4 16:32:32 2024

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