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Iron in PDB 4car: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car 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) 48.33 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.760, 106.299, 156.676, 90.00, 90.00, 90.00
R / Rfree (%) 15.403 / 19.779

Other elements in 4car:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine (pdb code 4car). 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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4car

Go back to Iron Binding Sites List in 4car
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:26.4
occ:1.00
 FE A:HEM500 0.0 26.4 1.0
ND A:HEM500 1.9 24.3 1.0
NA A:HEM500 2.0 30.4 1.0
NB A:HEM500 2.0 25.8 1.0
NC A:HEM500 2.1 28.9 1.0
SG A:CYS186 2.5 27.8 1.0
C1D A:HEM500 2.9 28.7 1.0
C4D A:HEM500 3.0 24.4 1.0
C1A A:HEM500 3.0 26.2 1.0
C4B A:HEM500 3.0 27.0 1.0
C1B A:HEM500 3.0 23.4 1.0
C1C A:HEM500 3.0 24.3 1.0
C4C A:HEM500 3.0 24.6 1.0
C4A A:HEM500 3.0 25.1 1.0
C04 A:M87800 3.1 23.4 1.0
C03 A:M87800 3.2 27.0 1.0
CHA A:HEM500 3.4 28.0 1.0
CHD A:HEM500 3.4 28.9 1.0
CHC A:HEM500 3.4 25.8 1.0
CHB A:HEM500 3.4 24.2 1.0
CB A:CYS186 3.5 29.7 1.0
C05 A:M87800 4.0 26.8 1.0
CA A:CYS186 4.1 26.9 1.0
C2D A:HEM500 4.2 28.4 1.0
C3A A:HEM500 4.2 27.7 1.0
C2C A:HEM500 4.2 26.0 1.0
C3D A:HEM500 4.2 26.0 1.0
C3C A:HEM500 4.3 25.6 1.0
C2A A:HEM500 4.3 25.6 1.0
C02 A:M87800 4.3 24.3 1.0
C2B A:HEM500 4.3 24.7 1.0
C3B A:HEM500 4.3 27.7 1.0
NE1 A:TRP180 4.3 29.9 1.0
C06 A:M87800 4.5 26.5 1.0
N A:GLY188 4.8 26.3 1.0
C10 A:M87800 4.8 27.1 1.0
C A:CYS186 4.9 25.4 1.0
N01 A:M87800 4.9 25.6 1.0
N02 A:M87800 4.9 26.7 1.0
CD1 A:TRP180 5.0 26.3 1.0

Iron binding site 2 out of 2 in 4car

Go back to Iron Binding Sites List in 4car
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:28.2
occ:1.00
 FE B:HEM500 0.0 28.2 1.0
ND B:HEM500 1.9 27.9 1.0
NA B:HEM500 2.0 29.1 1.0
NB B:HEM500 2.1 26.4 1.0
NC B:HEM500 2.1 26.6 1.0
SG B:CYS186 2.5 28.1 1.0
C1D B:HEM500 2.9 28.1 1.0
C4D B:HEM500 3.0 27.5 1.0
C1A B:HEM500 3.0 28.9 1.0
C1B B:HEM500 3.0 26.0 1.0
C4A B:HEM500 3.0 26.5 1.0
C4B B:HEM500 3.0 30.6 1.0
C4C B:HEM500 3.0 25.1 1.0
C04 B:M87800 3.0 26.8 1.0
C1C B:HEM500 3.1 30.4 1.0
C03 B:M87800 3.3 30.2 1.0
CHB B:HEM500 3.4 27.3 1.0
CHD B:HEM500 3.4 25.8 1.0
CHC B:HEM500 3.4 30.2 1.0
CHA B:HEM500 3.4 28.2 1.0
CB B:CYS186 3.5 25.6 1.0
C05 B:M87800 4.0 30.1 1.0
C3A B:HEM500 4.2 27.4 1.0
C2A B:HEM500 4.2 28.8 1.0
C2D B:HEM500 4.2 28.4 1.0
CA B:CYS186 4.3 24.9 1.0
NE1 B:TRP180 4.3 29.8 1.0
C3D B:HEM500 4.3 28.4 1.0
C2B B:HEM500 4.3 31.8 1.0
C3C B:HEM500 4.3 27.3 1.0
C2C B:HEM500 4.3 27.6 1.0
C02 B:M87800 4.3 28.9 1.0
C3B B:HEM500 4.3 29.0 1.0
C06 B:M87800 4.6 28.1 1.0
N B:GLY188 4.8 28.2 1.0
C10 B:M87800 4.9 29.0 1.0
CD1 B:TRP180 4.9 30.0 1.0
C B:CYS186 4.9 21.5 1.0
N01 B:M87800 5.0 28.0 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Tue Aug 5 09:26:51 2025

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