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

Enzymatic activity of Structure of Neuronal 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 Neuronal 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kco 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) 49.69 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.046, 110.926, 165.018, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22

Other elements in 4kco:

The structure of Structure of Neuronal 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:

Bromine (Br) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide (pdb code 4kco). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kco:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kco

Go back to Fluorine Binding Sites List in 4kco
Fluorine binding site 1 out of 2 in the Structure of Neuronal 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 Neuronal 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:F803

b:83.5
occ:1.00
 F33 A:5H4803 0.0 83.5 1.0
C33 A:5H4803 1.3 85.1 1.0
C34 A:5H4803 2.4 86.6 1.0
C32 A:5H4803 2.4 80.0 1.0
CZ3 B:TRP306 3.5 45.1 1.0
C35 A:5H4803 3.6 87.5 1.0
C31 A:5H4803 3.6 78.4 1.0
CE3 B:TRP306 3.9 44.2 1.0
CH2 B:TRP306 4.0 45.4 1.0
C36 A:5H4803 4.1 86.5 1.0
CE A:MET336 4.4 47.3 1.0
CG A:MET336 4.6 56.3 1.0
SD A:MET336 4.7 62.1 1.0
CD2 B:TRP306 4.8 41.6 1.0
C22 A:5H4803 4.9 67.3 1.0
CZ2 B:TRP306 4.9 43.1 1.0

Fluorine binding site 2 out of 2 in 4kco

Go back to Fluorine Binding Sites List in 4kco
Fluorine binding site 2 out of 2 in the Structure of Neuronal 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 Neuronal 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:F803

b:81.1
occ:1.00
 F33 B:5H4803 0.0 81.1 1.0
C33 B:5H4803 1.4 81.4 1.0
C32 B:5H4803 2.4 74.3 1.0
C34 B:5H4803 2.4 80.5 1.0
C31 B:5H4803 3.6 70.4 1.0
C35 B:5H4803 3.7 75.3 1.0
C36 B:5H4803 4.1 72.6 1.0
CE3 A:TRP306 4.2 40.0 1.0
CZ3 A:TRP306 4.2 41.6 1.0
O B:HOH1034 4.8 37.3 1.0
C22 B:5H4803 4.9 61.4 1.0
O B:HOH1082 4.9 52.2 1.0
CE B:MET336 5.0 42.9 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: Thu Aug 1 03:12:41 2024

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