Atomistry » Iron » PDB 5fp4-5g6e » 5fvy
Atomistry »
  Iron »
    PDB 5fp4-5g6e »
      5fvy »

Iron in PDB 5fvy: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvy 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) 87.847 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.103, 106.247, 156.183, 90.00, 90.00, 90.00
R / Rfree (%) 16.85 / 21.3

Other elements in 5fvy:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine (pdb code 5fvy). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvy:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5fvy

Go back to Iron Binding Sites List in 5fvy
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:24.7
occ:1.00
 FE A:HEM500 0.0 24.7 1.0
NA A:HEM500 2.0 24.3 1.0
NB A:HEM500 2.0 15.7 1.0
NC A:HEM500 2.1 17.7 1.0
ND A:HEM500 2.1 19.8 1.0
SG A:CYS186 2.4 22.2 1.0
C1B A:HEM500 3.0 18.7 1.0
C1A A:HEM500 3.0 21.7 1.0
C4A A:HEM500 3.1 20.9 1.0
C4C A:HEM500 3.1 21.7 1.0
C4D A:HEM500 3.1 23.3 1.0
C1D A:HEM500 3.1 22.4 1.0
C4B A:HEM500 3.1 22.7 1.0
C1C A:HEM500 3.1 15.8 1.0
CB A:CYS186 3.2 23.3 1.0
CHB A:HEM500 3.4 21.4 1.0
CHA A:HEM500 3.4 23.7 1.0
CHD A:HEM500 3.4 20.9 1.0
CHC A:HEM500 3.5 19.6 1.0
C04 A:W64800 4.0 33.4 1.0
CA A:CYS186 4.0 24.6 1.0
C05 A:W64800 4.2 33.0 1.0
C03 A:W64800 4.2 31.5 1.0
C2A A:HEM500 4.3 31.0 1.0
C2B A:HEM500 4.3 19.1 1.0
C3A A:HEM500 4.3 25.9 1.0
C3B A:HEM500 4.3 21.2 1.0
C3C A:HEM500 4.3 19.3 1.0
NE1 A:TRP180 4.3 21.9 1.0
C3D A:HEM500 4.3 20.6 1.0
C2C A:HEM500 4.3 17.4 1.0
C2D A:HEM500 4.3 23.9 1.0
C06 A:W64800 4.5 38.7 1.0
C07 A:W64800 4.5 23.3 1.0
C02 A:W64800 4.5 30.8 1.0
N01 A:W64800 4.6 32.6 1.0
C A:CYS186 4.8 31.5 1.0
N A:GLY188 4.8 22.4 1.0
N A:VAL187 4.9 25.1 1.0
CD1 A:TRP180 5.0 26.5 1.0

Iron binding site 2 out of 2 in 5fvy

Go back to Iron Binding Sites List in 5fvy
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:28.4
occ:1.00
 FE B:HEM500 0.0 28.4 1.0
ND B:HEM500 2.1 23.2 1.0
NA B:HEM500 2.1 27.8 1.0
NB B:HEM500 2.1 22.3 1.0
NC B:HEM500 2.1 22.6 1.0
SG B:CYS186 2.4 27.2 1.0
C4D B:HEM500 3.1 27.1 1.0
C1B B:HEM500 3.1 23.9 1.0
C4A B:HEM500 3.1 23.2 1.0
C1D B:HEM500 3.1 28.8 1.0
C4C B:HEM500 3.1 22.2 1.0
C1A B:HEM500 3.1 27.0 1.0
C4B B:HEM500 3.1 30.5 1.0
C1C B:HEM500 3.1 26.1 1.0
CHB B:HEM500 3.4 25.9 1.0
CHD B:HEM500 3.4 28.8 1.0
CB B:CYS186 3.5 23.4 1.0
CHA B:HEM500 3.5 20.8 1.0
CHC B:HEM500 3.5 24.7 1.0
C04 B:W64800 3.8 34.7 1.0
C05 B:W64800 4.0 38.3 1.0
C07 B:W64800 4.0 37.6 1.0
CA B:CYS186 4.1 27.1 1.0
C03 B:W64800 4.1 31.9 1.0
NE1 B:TRP180 4.3 25.3 1.0
C3D B:HEM500 4.3 24.4 1.0
C2B B:HEM500 4.3 27.8 1.0
C3A B:HEM500 4.3 24.5 1.0
C2A B:HEM500 4.3 31.1 1.0
C2D B:HEM500 4.3 24.5 1.0
C3B B:HEM500 4.3 28.6 1.0
C3C B:HEM500 4.3 27.7 1.0
C2C B:HEM500 4.3 28.0 1.0
C06 B:W64800 4.5 43.4 1.0
C02 B:W64800 4.6 35.9 1.0
N B:GLY188 4.8 26.7 1.0
N01 B:W64800 4.8 38.2 1.0
C B:CYS186 4.8 18.6 1.0
CD1 B:TRP180 4.9 24.8 1.0
N B:VAL187 5.0 25.1 1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273
Page generated: Tue Aug 5 21:36:34 2025

Last articles

I in 4J2V
I in 4J1O
I in 4J0R
I in 4IWP
I in 4IY9
I in 4ITJ
I in 4IW0
I in 4ITH
I in 4IUH
I in 4IKM
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy