Atomistry » Iron » PDB 3na1-3nmj » 3nly
Atomistry »
  Iron »
    PDB 3na1-3nmj »
      3nly »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy