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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

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