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Iron in PDB 3nny: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nny was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.22 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.310, 111.930, 164.570, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.3

Other elements in 3nny:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 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 Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine (pdb code 3nny). 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 Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nny:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nny

Go back to Iron Binding Sites List in 3nny
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:34.2
occ:1.00
 FE A:HEM750 0.0 34.2 1.0
NA A:HEM750 2.0 36.7 1.0
NC A:HEM750 2.0 35.2 1.0
NB A:HEM750 2.1 34.9 1.0
ND A:HEM750 2.1 33.8 1.0
SG A:CYS415 2.5 35.2 1.0
C4C A:HEM750 3.0 34.0 1.0
C4A A:HEM750 3.0 35.6 1.0
C1A A:HEM750 3.1 35.7 1.0
C1C A:HEM750 3.1 35.5 1.0
C1B A:HEM750 3.1 38.1 1.0
C1D A:HEM750 3.1 35.1 1.0
C4D A:HEM750 3.1 35.2 1.0
C4B A:HEM750 3.1 37.1 1.0
CHB A:HEM750 3.4 36.7 1.0
CHD A:HEM750 3.4 34.4 1.0
CB A:CYS415 3.4 35.3 1.0
CHC A:HEM750 3.5 36.6 1.0
CHA A:HEM750 3.5 35.0 1.0
CA A:CYS415 4.2 34.3 1.0
C12 A:59R800 4.2 49.9 1.0
C3C A:HEM750 4.3 34.5 1.0
C3A A:HEM750 4.3 36.2 1.0
C2A A:HEM750 4.3 37.2 1.0
C2C A:HEM750 4.3 35.9 1.0
C11 A:59R800 4.3 50.8 1.0
C13 A:59R800 4.3 50.1 1.0
C2B A:HEM750 4.3 40.1 1.0
C3B A:HEM750 4.4 40.2 1.0
C3D A:HEM750 4.4 35.2 1.0
C2D A:HEM750 4.4 34.6 1.0
NE1 A:TRP409 4.5 35.9 1.0
C14 A:59R800 4.5 49.3 1.0
C16 A:59R800 4.5 50.3 1.0
C15 A:59R800 4.5 48.9 1.0
F13 A:59R800 4.9 51.5 1.0
N A:GLY417 4.9 37.2 1.0
C A:CYS415 4.9 34.9 1.0
C4 A:59R800 4.9 48.4 1.0

Iron binding site 2 out of 2 in 3nny

Go back to Iron Binding Sites List in 3nny
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.7
occ:1.00
 FE B:HEM750 0.0 33.7 1.0
NA B:HEM750 2.0 34.6 1.0
NC B:HEM750 2.1 34.8 1.0
NB B:HEM750 2.1 35.5 1.0
ND B:HEM750 2.1 31.3 1.0
SG B:CYS415 2.4 32.5 1.0
C1A B:HEM750 3.0 34.9 1.0
C4A B:HEM750 3.0 35.1 1.0
C1C B:HEM750 3.1 35.4 1.0
C4C B:HEM750 3.1 34.3 1.0
C4B B:HEM750 3.1 37.2 1.0
C1D B:HEM750 3.1 34.0 1.0
C4D B:HEM750 3.1 32.6 1.0
C1B B:HEM750 3.1 36.2 1.0
CHB B:HEM750 3.4 36.3 1.0
CHD B:HEM750 3.4 32.4 1.0
CHA B:HEM750 3.4 31.7 1.0
CHC B:HEM750 3.4 36.6 1.0
CB B:CYS415 3.5 30.8 1.0
C12 B:59R800 4.2 46.0 1.0
C2A B:HEM750 4.2 35.8 1.0
CA B:CYS415 4.2 31.0 1.0
C3A B:HEM750 4.2 34.3 1.0
C13 B:59R800 4.2 45.9 1.0
C2C B:HEM750 4.3 36.1 1.0
C3C B:HEM750 4.3 33.1 1.0
C11 B:59R800 4.3 44.8 1.0
C3B B:HEM750 4.3 38.2 1.0
C3D B:HEM750 4.3 32.7 1.0
C2B B:HEM750 4.3 38.4 1.0
C2D B:HEM750 4.4 32.7 1.0
C14 B:59R800 4.4 43.8 1.0
C16 B:59R800 4.5 43.2 1.0
NE1 B:TRP409 4.5 32.8 1.0
C15 B:59R800 4.5 42.3 1.0
F13 B:59R800 4.7 50.7 1.0
N B:GLY417 4.8 34.0 1.0
C B:CYS415 4.9 31.4 1.0
C4 B:59R800 5.0 42.5 1.0

Reference:

F.Xue, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Peripheral But Crucial: A Hydrophobic Pocket (Tyr(706), Leu(337), and Met(336)) For Potent and Selective Inhibition of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 20 6258 2010.
ISSN: ISSN 0960-894X
PubMed: 20833542
DOI: 10.1016/J.BMCL.2010.08.096
Page generated: Sun Aug 4 16:36:04 2024

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