Atomistry » Iron » PDB 4uh1-4ur1 » 4uh7
Atomistry »
  Iron »
    PDB 4uh1-4ur1 »
      4uh7 »

Iron in PDB 4uh7: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh7 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.449 / 2.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.001, 106.411, 157.230, 90.00, 90.00, 90.00
R / Rfree (%) 15.88 / 21.11

Other elements in 4uh7:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine 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 N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh7). 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 N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh7

Go back to Iron Binding Sites List in 4uh7
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:30.7
occ:1.00
 FE A:HEM500 0.0 30.7 1.0
NB A:HEM500 2.0 21.6 1.0
NC A:HEM500 2.0 23.9 1.0
ND A:HEM500 2.1 23.4 1.0
NA A:HEM500 2.1 31.7 1.0
SG A:CYS186 2.4 28.7 1.0
C1B A:HEM500 3.0 23.5 1.0
C4B A:HEM500 3.1 27.1 1.0
C4C A:HEM500 3.1 26.5 1.0
C1C A:HEM500 3.1 23.9 1.0
C1D A:HEM500 3.1 27.0 1.0
C4D A:HEM500 3.1 30.1 1.0
C4A A:HEM500 3.1 26.9 1.0
C1A A:HEM500 3.1 29.8 1.0
CB A:CYS186 3.3 28.1 1.0
CHD A:HEM500 3.4 25.2 1.0
CHB A:HEM500 3.4 27.4 1.0
CHC A:HEM500 3.4 25.1 1.0
CHA A:HEM500 3.5 29.4 1.0
CA A:CYS186 4.1 29.7 1.0
NE1 A:TRP180 4.2 31.7 1.0
C03 A:4V4800 4.2 30.4 1.0
C2B A:HEM500 4.2 25.0 1.0
C3B A:HEM500 4.3 24.1 1.0
C3C A:HEM500 4.3 25.9 1.0
C2C A:HEM500 4.3 30.6 1.0
C2D A:HEM500 4.3 22.2 1.0
C3D A:HEM500 4.3 28.8 1.0
C3A A:HEM500 4.3 25.8 1.0
C2A A:HEM500 4.4 32.6 1.0
C04 A:4V4800 4.4 34.7 1.0
C07 A:4V4800 4.6 27.3 1.0
C02 A:4V4800 4.8 33.6 1.0
C A:CYS186 4.8 29.1 1.0
N A:GLY188 4.8 29.2 1.0
CD1 A:TRP180 4.8 28.4 1.0
N A:VAL187 4.9 30.0 1.0

Iron binding site 2 out of 2 in 4uh7

Go back to Iron Binding Sites List in 4uh7
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:35.3
occ:1.00
 FE B:HEM500 0.0 35.3 1.0
NB B:HEM500 2.0 29.3 1.0
NA B:HEM500 2.1 34.4 1.0
ND B:HEM500 2.1 33.9 1.0
NC B:HEM500 2.1 33.0 1.0
SG B:CYS186 2.4 31.2 1.0
C1B B:HEM500 3.0 30.1 1.0
C4A B:HEM500 3.1 29.7 1.0
C4D B:HEM500 3.1 35.4 1.0
C4B B:HEM500 3.1 28.5 1.0
C1A B:HEM500 3.1 32.7 1.0
C1D B:HEM500 3.1 39.6 1.0
C1C B:HEM500 3.1 32.5 1.0
C4C B:HEM500 3.2 36.0 1.0
CHB B:HEM500 3.4 37.1 1.0
CB B:CYS186 3.4 25.5 1.0
CHA B:HEM500 3.4 33.4 1.0
CHC B:HEM500 3.5 28.5 1.0
CHD B:HEM500 3.5 32.0 1.0
C03 B:4V4800 4.1 39.5 1.0
CA B:CYS186 4.1 26.8 1.0
C2B B:HEM500 4.2 30.5 1.0
C04 B:4V4800 4.3 48.2 1.0
C3B B:HEM500 4.3 21.7 1.0
NE1 B:TRP180 4.3 31.3 1.0
C3A B:HEM500 4.3 38.4 1.0
C2A B:HEM500 4.3 38.7 1.0
C3D B:HEM500 4.3 33.5 1.0
C2D B:HEM500 4.3 35.9 1.0
C07 B:4V4800 4.4 48.6 1.0
C2C B:HEM500 4.4 35.1 1.0
C3C B:HEM500 4.4 35.2 1.0
C02 B:4V4800 4.7 39.1 1.0
N B:GLY188 4.8 29.9 1.0
C B:CYS186 4.9 24.1 1.0
CD1 B:TRP180 4.9 30.0 1.0
N B:VAL187 4.9 27.9 1.0
C05 B:4V4800 5.0 47.5 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Mon Aug 5 13:25:51 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