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Fluorine in PDB 4kcr: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((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-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide, PDB code: 4kcr 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) 46.45 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.641, 106.232, 156.492, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.5

Other elements in 4kcr:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide (pdb code 4kcr). 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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide, PDB code: 4kcr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kcr

Go back to Fluorine Binding Sites List in 4kcr
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:69.5
occ:1.00
 F23 A:5H3503 0.0 69.5 1.0
C23 A:5H3503 1.3 62.1 1.0
C22 A:5H3503 2.4 55.1 1.0
C24 A:5H3503 2.4 55.8 1.0
CD2 A:LEU107 3.3 56.6 1.0
CG1 A:VAL106 3.5 46.1 1.0
C21 A:5H3503 3.6 52.9 1.0
C25 A:5H3503 3.6 59.1 1.0
CH2 B:TRP76 3.9 38.9 1.0
C26 A:5H3503 4.1 54.7 1.0
CZ3 B:TRP76 4.2 39.5 1.0
CG A:LEU107 4.3 61.1 1.0
OH A:TYR477 4.5 50.4 1.0
CZ A:TYR477 4.5 51.7 1.0
CZ2 B:TRP76 4.6 38.9 1.0
CB A:VAL106 4.8 45.6 1.0
C1 A:GOL506 4.8 61.4 1.0
CE2 A:TYR477 4.9 55.9 1.0
CE1 A:TYR477 4.9 51.1 1.0
C20 A:5H3503 4.9 48.6 1.0
CD1 A:LEU107 5.0 60.6 1.0

Fluorine binding site 2 out of 2 in 4kcr

Go back to Fluorine Binding Sites List in 4kcr
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:65.2
occ:1.00
 F23 B:5H3503 0.0 65.2 1.0
C23 B:5H3503 1.3 56.5 1.0
C22 B:5H3503 2.4 52.0 1.0
C24 B:5H3503 2.4 57.8 1.0
CD2 B:LEU107 3.3 46.7 1.0
C21 B:5H3503 3.6 50.3 1.0
C25 B:5H3503 3.7 56.9 1.0
CH2 A:TRP76 3.7 42.4 1.0
CG1 B:VAL106 3.8 40.7 1.0
CZ3 A:TRP76 4.0 41.7 1.0
CG B:LEU107 4.0 47.4 1.0
C26 B:5H3503 4.1 55.9 1.0
CZ2 A:TRP76 4.4 40.0 1.0
CD1 B:LEU107 4.5 50.4 1.0
C1 B:GOL506 4.8 55.6 1.0
O B:HOH655 4.8 56.0 1.0
CE1 B:TYR477 4.9 44.4 1.0
C20 B:5H3503 4.9 43.7 1.0
CZ B:TYR477 4.9 47.8 1.0
OH B:TYR477 5.0 46.3 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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