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Iron in PDB 3nm0: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine, PDB code: 3nm0 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) 38.11 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.102, 110.874, 164.225, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 20.9

Other elements in 3nm0:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 8 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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine (pdb code 3nm0). 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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine, PDB code: 3nm0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nm0

Go back to Iron Binding Sites List in 3nm0
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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.0
occ:1.00
 FE A:HEM750 0.0 24.0 1.0
NA A:HEM750 2.0 28.8 1.0
ND A:HEM750 2.1 25.5 1.0
NB A:HEM750 2.1 25.7 1.0
NC A:HEM750 2.1 23.5 1.0
SG A:CYS415 2.4 23.7 1.0
C1A A:HEM750 3.0 24.6 1.0
C4A A:HEM750 3.0 27.1 1.0
C4D A:HEM750 3.1 26.3 1.0
C1D A:HEM750 3.1 23.2 1.0
C1B A:HEM750 3.1 26.7 1.0
C1C A:HEM750 3.1 23.8 1.0
C4B A:HEM750 3.1 24.5 1.0
C4C A:HEM750 3.1 22.9 1.0
CB A:CYS415 3.4 22.5 1.0
CHB A:HEM750 3.4 25.3 1.0
CHA A:HEM750 3.4 25.5 1.0
CHC A:HEM750 3.4 23.6 1.0
CHD A:HEM750 3.4 24.6 1.0
C14 A:3XE800 4.0 39.0 0.6
C15 A:3XE800 4.0 38.8 0.4
C16 A:3XE800 4.1 39.4 0.4
C13 A:3XE800 4.1 40.5 0.6
CA A:CYS415 4.2 22.6 1.0
C2A A:HEM750 4.2 27.0 1.0
C3A A:HEM750 4.2 27.6 1.0
C2D A:HEM750 4.3 24.2 1.0
C3D A:HEM750 4.3 25.5 1.0
C2B A:HEM750 4.3 25.7 1.0
C3B A:HEM750 4.3 25.6 1.0
C2C A:HEM750 4.3 23.4 1.0
C3C A:HEM750 4.3 23.9 1.0
C14 A:3XE800 4.4 37.9 0.4
C11 A:3XE800 4.4 40.7 0.4
NE1 A:TRP409 4.4 24.1 1.0
C15 A:3XE800 4.7 39.3 0.6
C13 A:3XE800 4.7 38.3 0.4
C12 A:3XE800 4.7 39.2 0.4
N A:GLY417 4.8 24.1 1.0
C A:CYS415 4.9 22.7 1.0
C12 A:3XE800 4.9 40.3 0.6
F5 A:3XE800 5.0 44.4 0.4

Iron binding site 2 out of 2 in 3nm0

Go back to Iron Binding Sites List in 3nm0
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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:22.1
occ:1.00
 FE B:HEM750 0.0 22.1 1.0
NB B:HEM750 2.1 21.9 1.0
ND B:HEM750 2.1 22.1 1.0
NA B:HEM750 2.1 23.2 1.0
NC B:HEM750 2.1 20.8 1.0
SG B:CYS415 2.4 21.0 1.0
C1A B:HEM750 3.0 22.4 1.0
C4B B:HEM750 3.1 24.2 1.0
C4D B:HEM750 3.1 23.1 1.0
C1C B:HEM750 3.1 20.2 1.0
C1D B:HEM750 3.1 21.2 1.0
C1B B:HEM750 3.1 23.6 1.0
C4C B:HEM750 3.1 19.5 1.0
C4A B:HEM750 3.1 24.1 1.0
CHC B:HEM750 3.4 22.4 1.0
CHA B:HEM750 3.4 21.2 1.0
CB B:CYS415 3.4 18.1 1.0
CHD B:HEM750 3.5 23.0 1.0
CHB B:HEM750 3.5 23.0 1.0
C16 B:3XE800 3.9 38.5 0.4
C15 B:3XE800 3.9 37.3 0.4
C14 B:3XE800 4.1 35.2 0.6
CA B:CYS415 4.2 18.9 1.0
C15 B:3XE800 4.3 36.3 0.6
C2A B:HEM750 4.3 24.0 1.0
C2D B:HEM750 4.3 20.9 1.0
C3B B:HEM750 4.3 24.1 1.0
C3D B:HEM750 4.3 23.6 1.0
C3C B:HEM750 4.3 20.1 1.0
C3A B:HEM750 4.3 24.8 1.0
C2B B:HEM750 4.3 24.0 1.0
C2C B:HEM750 4.3 18.4 1.0
NE1 B:TRP409 4.4 21.2 1.0
C14 B:3XE800 4.4 37.3 0.4
C11 B:3XE800 4.4 39.8 0.4
C13 B:3XE800 4.7 35.8 0.6
N B:GLY417 4.8 21.3 1.0
C12 B:3XE800 4.8 38.9 0.4
C13 B:3XE800 4.8 38.1 0.4
C B:CYS415 4.9 20.3 1.0
F5 B:3XE800 4.9 42.9 0.4
N B:VAL416 5.0 20.2 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 16:32:49 2024

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