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

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) 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)Ethyl) Quinolin-2-Amine, PDB code: 4cft 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) 88.13 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.811, 106.512, 156.948, 90.00, 90.00, 90.00
R / Rfree (%) 16.491 / 19.242

Other elements in 4cft:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Arsenic (As) 1 atom
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)Ethyl) Quinolin-2-Amine (pdb code 4cft). 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)Ethyl) Quinolin-2-Amine, PDB code: 4cft:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cft

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

b:34.6
occ:1.00
 FE A:HEM500 0.0 34.6 1.0
ND A:HEM500 1.9 34.2 1.0
NA A:HEM500 2.0 36.0 1.0
NB A:HEM500 2.1 34.0 1.0
NC A:HEM500 2.1 32.8 1.0
SG A:CYS186 2.5 33.2 1.0
C1D A:HEM500 2.9 34.0 1.0
C4D A:HEM500 3.0 34.5 1.0
C4B A:HEM500 3.0 33.5 1.0
C1A A:HEM500 3.1 33.6 1.0
C1C A:HEM500 3.1 30.2 1.0
C4A A:HEM500 3.1 33.1 1.0
C1B A:HEM500 3.1 33.3 1.0
C4C A:HEM500 3.1 31.5 1.0
C04 A:M48801 3.2 40.3 1.0
CHD A:HEM500 3.4 34.0 1.0
CHC A:HEM500 3.4 31.7 1.0
CB A:CYS186 3.5 30.3 1.0
CHA A:HEM500 3.5 34.9 1.0
CHB A:HEM500 3.5 33.2 1.0
C03 A:M48801 3.7 41.2 1.0
C05 A:M48801 3.7 42.3 1.0
C06 A:M48801 4.1 43.0 1.0
CA A:CYS186 4.2 31.2 1.0
C2D A:HEM500 4.2 35.7 1.0
C3D A:HEM500 4.2 35.4 1.0
C2A A:HEM500 4.3 33.6 1.0
C3A A:HEM500 4.3 33.2 1.0
C2C A:HEM500 4.3 31.0 1.0
C2B A:HEM500 4.3 32.0 1.0
C3C A:HEM500 4.3 30.9 1.0
C3B A:HEM500 4.3 34.5 1.0
NE1 A:TRP180 4.3 33.9 1.0
C02 A:M48801 4.4 38.0 1.0
C10 A:M48801 4.5 40.1 1.0
N A:GLY188 4.8 32.2 1.0
N01 A:M48801 4.8 36.4 1.0
C A:CYS186 4.9 32.1 1.0
CD1 A:TRP180 5.0 32.2 1.0

Iron binding site 2 out of 2 in 4cft

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

b:35.8
occ:1.00
 FE B:HEM500 0.0 35.8 1.0
ND B:HEM500 2.0 33.5 1.0
NA B:HEM500 2.0 34.7 1.0
NC B:HEM500 2.1 34.6 1.0
NB B:HEM500 2.1 36.2 1.0
SG B:CYS186 2.6 35.8 1.0
C1D B:HEM500 3.0 34.7 1.0
C4D B:HEM500 3.0 34.4 1.0
C4A B:HEM500 3.0 36.4 1.0
C1A B:HEM500 3.0 35.1 1.0
C4B B:HEM500 3.1 38.9 1.0
C4C B:HEM500 3.1 34.3 1.0
C1C B:HEM500 3.1 36.7 1.0
C1B B:HEM500 3.1 38.0 1.0
C04 B:M48801 3.2 42.8 1.0
CHD B:HEM500 3.4 36.1 1.0
CHB B:HEM500 3.4 36.6 1.0
CHC B:HEM500 3.5 37.5 1.0
CB B:CYS186 3.5 30.4 1.0
CHA B:HEM500 3.5 35.7 1.0
C03 B:M48801 3.6 42.2 1.0
C05 B:M48801 3.7 43.8 1.0
C06 B:M48801 4.0 47.1 1.0
CA B:CYS186 4.2 32.3 1.0
C2A B:HEM500 4.2 36.3 1.0
C3A B:HEM500 4.2 36.2 1.0
C2D B:HEM500 4.3 35.3 1.0
C3D B:HEM500 4.3 35.7 1.0
C2C B:HEM500 4.3 36.1 1.0
C3C B:HEM500 4.3 35.7 1.0
C2B B:HEM500 4.3 38.2 1.0
NE1 B:TRP180 4.3 34.6 1.0
C3B B:HEM500 4.3 38.6 1.0
C02 B:M48801 4.4 42.8 1.0
C10 B:M48801 4.5 45.6 1.0
N01 B:M48801 4.8 42.8 1.0
N B:GLY188 4.8 33.8 1.0
C B:CYS186 4.9 31.9 1.0
CD1 B:TRP180 5.0 34.1 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: Mon Aug 5 00:34:58 2024

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