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Iron in PDB 3nlz: 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-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-Phenylethylamino)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-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlz 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 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.910, 110.433, 163.991, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21

Other elements in 3nlz:

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-Methylpyridin-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-Methylpyridin-2-Amine (pdb code 3nlz). 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-Methylpyridin-2-Amine, PDB code: 3nlz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlz

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

b:25.8
occ:1.00
 FE A:HEM750 0.0 25.8 1.0
NA A:HEM750 2.1 27.4 1.0
NC A:HEM750 2.1 24.9 1.0
NB A:HEM750 2.1 28.5 1.0
ND A:HEM750 2.1 25.9 1.0
SG A:CYS415 2.4 25.2 1.0
C4C A:HEM750 3.1 22.5 1.0
C4A A:HEM750 3.1 27.3 1.0
C1A A:HEM750 3.1 26.4 1.0
C1C A:HEM750 3.1 24.8 1.0
C1B A:HEM750 3.1 28.9 1.0
C1D A:HEM750 3.1 24.4 1.0
C4D A:HEM750 3.1 25.6 1.0
C4B A:HEM750 3.1 27.7 1.0
CB A:CYS415 3.3 23.2 1.0
CHD A:HEM750 3.4 25.4 1.0
CHB A:HEM750 3.4 25.7 1.0
CHC A:HEM750 3.5 24.7 1.0
CHA A:HEM750 3.5 25.9 1.0
C15 A:3XD800 4.0 35.6 0.4
C16 A:3XD800 4.0 35.0 0.4
CA A:CYS415 4.1 24.0 1.0
C14 A:3XD800 4.2 26.4 0.6
C3C A:HEM750 4.3 25.1 1.0
C2A A:HEM750 4.3 27.9 1.0
C3A A:HEM750 4.3 27.6 1.0
C2C A:HEM750 4.3 25.3 1.0
C2B A:HEM750 4.3 29.7 1.0
NE1 A:TRP409 4.3 25.9 1.0
C3B A:HEM750 4.3 30.3 1.0
C3D A:HEM750 4.3 26.2 1.0
C2D A:HEM750 4.3 25.6 1.0
C14 A:3XD800 4.4 35.5 0.4
C11 A:3XD800 4.5 35.9 0.4
C15 A:3XD800 4.5 25.9 0.6
C13 A:3XD800 4.7 27.2 0.6
C A:CYS415 4.8 23.8 1.0
N A:GLY417 4.8 24.8 1.0
C13 A:3XD800 4.9 35.5 0.4
C12 A:3XD800 4.9 36.4 0.4
F5 A:3XD800 4.9 38.6 0.4
CD1 A:TRP409 4.9 26.1 1.0
N A:VAL416 5.0 24.2 1.0

Iron binding site 2 out of 2 in 3nlz

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

b:23.9
occ:1.00
 FE B:HEM750 0.0 23.9 1.0
NA B:HEM750 2.0 24.1 1.0
NB B:HEM750 2.1 23.5 1.0
NC B:HEM750 2.1 23.3 1.0
ND B:HEM750 2.1 22.4 1.0
SG B:CYS415 2.4 24.5 1.0
C1A B:HEM750 3.0 23.7 1.0
C4A B:HEM750 3.1 24.3 1.0
C4C B:HEM750 3.1 22.0 1.0
C4B B:HEM750 3.1 25.8 1.0
C1B B:HEM750 3.1 25.5 1.0
C1C B:HEM750 3.1 23.5 1.0
C1D B:HEM750 3.1 22.1 1.0
C4D B:HEM750 3.1 22.9 1.0
CB B:CYS415 3.3 20.6 1.0
CHA B:HEM750 3.5 21.9 1.0
CHD B:HEM750 3.5 22.1 1.0
CHC B:HEM750 3.5 24.8 1.0
CHB B:HEM750 3.5 23.2 1.0
C16 B:3XD800 4.0 31.9 0.4
C15 B:3XD800 4.0 31.9 0.4
CA B:CYS415 4.1 21.6 1.0
C14 B:3XD800 4.2 25.2 0.6
C2A B:HEM750 4.3 25.9 1.0
C15 B:3XD800 4.3 24.7 0.6
NE1 B:TRP409 4.3 23.6 1.0
C3A B:HEM750 4.3 25.0 1.0
C3B B:HEM750 4.3 27.3 1.0
C3C B:HEM750 4.3 22.9 1.0
C2B B:HEM750 4.3 25.9 1.0
C2C B:HEM750 4.3 23.6 1.0
C2D B:HEM750 4.4 21.8 1.0
C3D B:HEM750 4.4 23.9 1.0
C11 B:3XD800 4.4 31.9 0.4
C14 B:3XD800 4.5 31.6 0.4
N B:GLY417 4.7 22.9 1.0
C12 B:3XD800 4.8 31.9 0.4
C13 B:3XD800 4.8 31.5 0.4
C B:CYS415 4.8 21.6 1.0
F6 B:3XD800 4.9 32.4 0.4
CD1 B:TRP409 4.9 22.4 1.0
N B:VAL416 5.0 21.9 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 16:32:42 2024

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