Atomistry » Iron » PDB 3nmk-3nwv » 3nny
Atomistry »
  Iron »
    PDB 3nmk-3nwv »
      3nny »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy