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Fluorine in PDB 4kcs: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide, PDB code: 4kcs 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) 47.02 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.725, 106.411, 157.076, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.3

Other elements in 4kcs:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide (pdb code 4kcs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide, PDB code: 4kcs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kcs

Go back to Fluorine Binding Sites List in 4kcs
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:0.1
occ:1.00
 F33 A:5H4503 0.0 0.1 1.0
C33 A:5H4503 1.4 99.1 1.0
C34 A:5H4503 2.4 91.8 1.0
C32 A:5H4503 2.4 96.3 1.0
C35 A:5H4503 3.7 88.7 1.0
C31 A:5H4503 3.7 87.0 1.0
CZ3 B:TRP76 3.8 44.1 1.0
C36 A:5H4503 4.1 88.6 1.0
CH2 B:TRP76 4.6 43.6 1.0
CE3 B:TRP76 4.6 41.9 1.0
C1 A:GOL505 4.9 73.2 1.0
C22 A:5H4503 4.9 81.2 1.0

Fluorine binding site 2 out of 2 in 4kcs

Go back to Fluorine Binding Sites List in 4kcs
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:99.2
occ:1.00
 F33 B:5H4503 0.0 99.2 1.0
C33 B:5H4503 1.3 95.9 1.0
C34 B:5H4503 2.4 86.2 1.0
C32 B:5H4503 2.4 96.5 1.0
C35 B:5H4503 3.6 87.7 1.0
C31 B:5H4503 3.6 85.1 1.0
CZ3 A:TRP76 3.7 50.2 1.0
C36 B:5H4503 4.1 85.6 1.0
C1 B:GOL505 4.2 76.0 1.0
CE3 A:TRP76 4.4 48.7 1.0
CH2 A:TRP76 4.4 49.2 1.0
C3 B:GOL505 4.6 66.0 1.0
C2 B:GOL505 4.9 69.8 1.0
C22 B:5H4503 5.0 72.4 1.0

Reference:

H.Huang, H.Li, S.Yang, G.Chreifi, P.Martasek, L.J.Roman, F.L.Meyskens, T.L.Poulos, R.B.Silverman. Potent and Selective Double-Headed Thiophene-2-Carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase For the Treatment of Melanoma. J.Med.Chem. V. 57 686 2014.
ISSN: ISSN 0022-2623
PubMed: 24447275
DOI: 10.1021/JM401252E
Page generated: Mon Jul 14 22:50:59 2025

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