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Iron in PDB 3nlv: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlv 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) 41.06 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.266, 111.663, 164.439, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.1

Other elements in 3nlv:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3nlv). 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlv

Go back to Iron Binding Sites List in 3nlv
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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:25.1
occ:1.00
 FE A:HEM750 0.0 25.1 1.0
NB A:HEM750 2.0 25.8 1.0
NA A:HEM750 2.1 26.4 1.0
NC A:HEM750 2.1 24.4 1.0
ND A:HEM750 2.1 25.6 1.0
SG A:CYS415 2.4 25.7 1.0
C1B A:HEM750 3.1 25.4 1.0
C4A A:HEM750 3.1 24.8 1.0
C4B A:HEM750 3.1 26.3 1.0
C4C A:HEM750 3.1 23.2 1.0
C1A A:HEM750 3.1 25.2 1.0
C1C A:HEM750 3.1 23.4 1.0
C4D A:HEM750 3.1 25.5 1.0
C1D A:HEM750 3.1 24.5 1.0
CHB A:HEM750 3.4 24.3 1.0
CHD A:HEM750 3.4 25.3 1.0
CHC A:HEM750 3.5 25.6 1.0
CHA A:HEM750 3.5 24.2 1.0
CB A:CYS415 3.5 22.4 1.0
C4A A:3XA800 4.1 23.4 1.0
CA A:CYS415 4.2 22.1 1.0
C5A A:3XA800 4.3 22.2 1.0
C2B A:HEM750 4.3 27.4 1.0
C3B A:HEM750 4.3 26.1 1.0
C2A A:HEM750 4.3 26.1 1.0
C3A A:HEM750 4.3 24.3 1.0
C3C A:HEM750 4.3 23.4 1.0
C2C A:HEM750 4.3 23.2 1.0
C3D A:HEM750 4.3 26.2 1.0
C2D A:HEM750 4.4 25.9 1.0
C3A A:3XA800 4.4 22.1 1.0
NE1 A:TRP409 4.5 26.1 1.0
C8A A:3XA800 4.5 16.3 1.0
C6A A:3XA800 4.6 23.1 1.0
C2A A:3XA800 4.8 25.6 1.0
N1A A:3XA800 4.9 24.7 1.0
N A:GLY417 4.9 23.1 1.0
C A:CYS415 5.0 22.2 1.0

Iron binding site 2 out of 2 in 3nlv

Go back to Iron Binding Sites List in 3nlv
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(3-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:23.7
occ:1.00
 FE B:HEM750 0.0 23.7 1.0
NB B:HEM750 2.0 22.3 1.0
NA B:HEM750 2.0 23.7 1.0
NC B:HEM750 2.1 19.9 1.0
ND B:HEM750 2.1 21.1 1.0
SG B:CYS415 2.5 23.9 1.0
C1A B:HEM750 3.0 23.3 1.0
C4B B:HEM750 3.0 24.7 1.0
C4A B:HEM750 3.1 23.5 1.0
C1B B:HEM750 3.1 24.2 1.0
C1C B:HEM750 3.1 20.5 1.0
C4C B:HEM750 3.1 21.0 1.0
C4D B:HEM750 3.1 20.9 1.0
C1D B:HEM750 3.1 20.8 1.0
CHC B:HEM750 3.4 21.9 1.0
CHA B:HEM750 3.4 21.0 1.0
CHD B:HEM750 3.4 20.6 1.0
CHB B:HEM750 3.4 24.4 1.0
CB B:CYS415 3.5 21.7 1.0
C4A B:3XA800 4.1 27.5 1.0
C5A B:3XA800 4.2 25.4 1.0
C2A B:HEM750 4.2 24.2 1.0
CA B:CYS415 4.3 21.6 1.0
C3B B:HEM750 4.3 24.0 1.0
C3A B:HEM750 4.3 23.7 1.0
C2B B:HEM750 4.3 25.2 1.0
C2C B:HEM750 4.3 19.4 1.0
C3C B:HEM750 4.3 20.0 1.0
C3D B:HEM750 4.3 21.9 1.0
C2D B:HEM750 4.4 20.5 1.0
C3A B:3XA800 4.4 29.2 1.0
NE1 B:TRP409 4.4 21.4 1.0
C6A B:3XA800 4.5 27.4 1.0
C8A B:3XA800 4.5 24.5 1.0
C2A B:3XA800 4.7 30.9 1.0
N1A B:3XA800 4.7 27.8 1.0
N B:GLY417 5.0 23.4 1.0
C B:CYS415 5.0 21.6 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 16:32:19 2024

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