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

Resolution Low / High (Å) 38.89 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.809, 110.750, 163.904, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.5

Other elements in 3png:

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

Fluorine (F) 4 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-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3png). 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-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3png:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3png

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

b:31.7
occ:1.00
 FE A:HEM750 0.0 31.7 1.0
NC A:HEM750 2.0 30.9 1.0
NA A:HEM750 2.1 33.8 1.0
NB A:HEM750 2.1 35.4 1.0
ND A:HEM750 2.1 32.8 1.0
SG A:CYS415 2.5 32.4 1.0
C1C A:HEM750 3.0 31.9 1.0
C4C A:HEM750 3.0 31.2 1.0
C1A A:HEM750 3.1 31.1 1.0
C4A A:HEM750 3.1 32.9 1.0
C1B A:HEM750 3.1 35.5 1.0
C1D A:HEM750 3.1 31.5 1.0
C4B A:HEM750 3.1 34.7 1.0
C4D A:HEM750 3.2 33.0 1.0
CHD A:HEM750 3.4 29.5 1.0
CHC A:HEM750 3.4 31.4 1.0
CHB A:HEM750 3.4 34.8 1.0
CB A:CYS415 3.5 30.2 1.0
CHA A:HEM750 3.5 30.8 1.0
CA A:CYS415 4.2 28.8 1.0
C3C A:HEM750 4.2 33.3 1.0
C2C A:HEM750 4.2 33.0 1.0
C2A A:HEM750 4.3 33.7 1.0
C3A A:HEM750 4.3 34.3 1.0
C2B A:HEM750 4.3 37.6 1.0
C12 A:8CX800 4.3 37.8 1.0
NE1 A:TRP409 4.3 34.4 1.0
C13 A:8CX800 4.3 37.3 1.0
C3B A:HEM750 4.4 37.0 1.0
C2D A:HEM750 4.4 30.7 1.0
C3D A:HEM750 4.4 31.7 1.0
C11 A:8CX800 4.5 38.8 1.0
C14 A:8CX800 4.5 36.1 1.0
F5 A:8CX800 4.6 41.0 1.0
C16 A:8CX800 4.7 37.7 1.0
C15 A:8CX800 4.7 35.0 1.0
F13 A:8CX800 4.8 37.8 1.0
N A:GLY417 4.9 29.2 1.0
C A:CYS415 4.9 29.1 1.0
CD1 A:TRP409 5.0 33.5 1.0

Iron binding site 2 out of 2 in 3png

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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-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) 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-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:30.4
occ:1.00
 FE B:HEM750 0.0 30.4 1.0
NA B:HEM750 2.0 32.2 1.0
ND B:HEM750 2.1 29.7 1.0
NC B:HEM750 2.1 30.9 1.0
NB B:HEM750 2.1 32.9 1.0
SG B:CYS415 2.4 32.5 1.0
C1A B:HEM750 3.0 32.0 1.0
C4D B:HEM750 3.0 30.9 1.0
C1C B:HEM750 3.1 28.1 1.0
C4A B:HEM750 3.1 32.1 1.0
C1D B:HEM750 3.1 26.8 1.0
C4C B:HEM750 3.1 29.4 1.0
C1B B:HEM750 3.1 35.0 1.0
C4B B:HEM750 3.1 32.6 1.0
CB B:CYS415 3.4 28.3 1.0
CHA B:HEM750 3.4 29.5 1.0
CHC B:HEM750 3.4 29.4 1.0
CHB B:HEM750 3.5 32.8 1.0
CHD B:HEM750 3.5 27.9 1.0
C2A B:HEM750 4.2 34.5 1.0
CA B:CYS415 4.2 27.6 1.0
C2D B:HEM750 4.3 29.8 1.0
C3D B:HEM750 4.3 34.1 1.0
C3A B:HEM750 4.3 33.6 1.0
C2C B:HEM750 4.3 25.0 1.0
C12 B:8CX800 4.3 33.6 1.0
C3C B:HEM750 4.3 27.9 1.0
NE1 B:TRP409 4.3 28.5 1.0
C13 B:8CX800 4.3 29.8 1.0
C2B B:HEM750 4.4 36.8 1.0
C3B B:HEM750 4.4 35.2 1.0
C11 B:8CX800 4.4 32.5 1.0
C14 B:8CX800 4.5 28.2 1.0
F5 B:8CX800 4.6 34.8 1.0
C16 B:8CX800 4.6 30.3 1.0
C15 B:8CX800 4.7 27.5 1.0
F13 B:8CX800 4.8 30.0 1.0
N B:GLY417 4.9 30.6 1.0
CD1 B:TRP409 4.9 29.7 1.0
C B:CYS415 5.0 28.8 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Sun Aug 4 18:05:02 2024

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