Atomistry » Iron » PDB 4jo0-4k5d » 4jsm
Atomistry »
  Iron »
    PDB 4jo0-4k5d »
      4jsm »

Iron in PDB 4jsm: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm 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) 38.13 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.281, 106.445, 157.066, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.4

Other elements in 4jsm:

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

Fluorine (F) 2 atoms
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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsm). 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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jsm

Go back to Iron Binding Sites List in 4jsm
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:31.9
occ:1.00
 FE A:HEM501 0.0 31.9 1.0
NC A:HEM501 1.9 27.4 1.0
NA A:HEM501 2.0 29.3 1.0
NB A:HEM501 2.0 27.3 1.0
ND A:HEM501 2.0 29.4 1.0
SG A:CYS186 2.5 35.1 1.0
C4C A:HEM501 2.9 30.9 1.0
C1B A:HEM501 3.0 25.8 1.0
C1C A:HEM501 3.0 28.3 1.0
C4A A:HEM501 3.0 30.2 1.0
C1D A:HEM501 3.0 28.1 1.0
C1A A:HEM501 3.1 32.3 1.0
C4D A:HEM501 3.1 31.8 1.0
C4B A:HEM501 3.1 30.8 1.0
CHD A:HEM501 3.3 27.2 1.0
CHB A:HEM501 3.4 29.4 1.0
CB A:CYS186 3.4 30.7 1.0
CHA A:HEM501 3.5 29.4 1.0
CHC A:HEM501 3.5 30.7 1.0
C03 A:QJ7503 3.8 32.5 1.0
C04 A:QJ7503 3.9 32.7 1.0
C07 A:QJ7503 4.1 29.7 1.0
C3C A:HEM501 4.1 30.6 1.0
C2C A:HEM501 4.2 28.7 1.0
CA A:CYS186 4.2 30.6 1.0
C2B A:HEM501 4.2 29.2 1.0
C3A A:HEM501 4.3 31.3 1.0
C2A A:HEM501 4.3 31.2 1.0
C3B A:HEM501 4.3 30.0 1.0
C2D A:HEM501 4.3 28.9 1.0
C3D A:HEM501 4.3 28.4 1.0
NE1 A:TRP180 4.3 31.5 1.0
C02 A:QJ7503 4.4 31.9 1.0
C05 A:QJ7503 4.5 31.2 1.0
N A:GLY188 4.8 30.5 1.0
N01 A:QJ7503 4.9 31.1 1.0
N02 A:QJ7503 4.9 30.6 1.0
C06 A:QJ7503 5.0 34.9 1.0
CD1 A:TRP180 5.0 29.8 1.0
C A:CYS186 5.0 30.6 1.0

Iron binding site 2 out of 2 in 4jsm

Go back to Iron Binding Sites List in 4jsm
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:33.9
occ:1.00
 FE B:HEM501 0.0 33.9 1.0
NB B:HEM501 2.0 31.8 1.0
NC B:HEM501 2.0 31.5 1.0
NA B:HEM501 2.0 33.2 1.0
ND B:HEM501 2.1 32.9 1.0
SG B:CYS186 2.4 33.7 1.0
C1B B:HEM501 3.0 32.2 1.0
C4B B:HEM501 3.0 33.3 1.0
C4C B:HEM501 3.0 33.3 1.0
C4A B:HEM501 3.1 34.2 1.0
C1A B:HEM501 3.1 34.4 1.0
C1C B:HEM501 3.1 32.3 1.0
C4D B:HEM501 3.1 35.5 1.0
C1D B:HEM501 3.1 33.1 1.0
CHB B:HEM501 3.4 35.4 1.0
CHC B:HEM501 3.4 31.7 1.0
CHD B:HEM501 3.4 34.4 1.0
CHA B:HEM501 3.4 34.3 1.0
CB B:CYS186 3.5 32.0 1.0
C03 B:QJ7505 3.7 39.6 1.0
C04 B:QJ7505 3.8 37.1 1.0
C07 B:QJ7505 3.9 38.9 1.0
C2B B:HEM501 4.2 30.8 1.0
C3B B:HEM501 4.2 31.4 1.0
NE1 B:TRP180 4.2 29.0 1.0
CA B:CYS186 4.2 31.7 1.0
C3C B:HEM501 4.3 34.4 1.0
C3A B:HEM501 4.3 35.0 1.0
C2C B:HEM501 4.3 32.4 1.0
C2A B:HEM501 4.3 34.4 1.0
C3D B:HEM501 4.3 35.0 1.0
C2D B:HEM501 4.4 33.8 1.0
C02 B:QJ7505 4.5 36.2 1.0
C05 B:QJ7505 4.5 37.9 1.0
N B:GLY188 4.9 29.9 1.0
CD1 B:TRP180 4.9 33.1 1.0
C B:CYS186 5.0 31.0 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Mon Aug 5 04:51:30 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