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

Enzymatic activity of Structure of Neuronal 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 Neuronal 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kcn 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) 38.00 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.084, 110.964, 165.003, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.7

Other elements in 4kcn:

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

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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide (pdb code 4kcn). 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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kcn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kcn

Go back to Fluorine Binding Sites List in 4kcn
Fluorine binding site 1 out of 2 in the Structure of Neuronal 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 Neuronal 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:F805

b:52.1
occ:1.00
F23 A:5H3805 0.0 52.1 1.0
C23 A:5H3805 1.3 46.0 1.0
C24 A:5H3805 2.4 43.1 1.0
C22 A:5H3805 2.4 38.3 1.0
C1 A:MTL804 3.3 44.4 1.0
C21 A:5H3805 3.6 35.8 1.0
C25 A:5H3805 3.7 43.8 1.0
O A:HOH1059 3.7 40.6 1.0
O1 A:MTL804 3.8 47.2 1.0
CE3 B:TRP306 3.9 35.6 1.0
C26 A:5H3805 4.1 38.7 1.0
O3 A:MTL804 4.2 41.5 1.0
CZ3 B:TRP306 4.3 35.6 1.0
C2 A:MTL804 4.4 43.3 1.0
O A:HOH977 4.7 53.3 1.0
SD A:MET336 4.7 61.0 1.0
CD2 B:TRP306 4.8 34.5 1.0
C20 A:5H3805 4.9 26.1 1.0
C3 A:MTL804 4.9 43.2 1.0

Fluorine binding site 2 out of 2 in 4kcn

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

b:57.0
occ:1.00
F23 B:5H3803 0.0 57.0 1.0
C23 B:5H3803 1.3 50.4 1.0
C24 B:5H3803 2.4 46.5 1.0
C22 B:5H3803 2.4 42.4 1.0
O B:HOH1026 2.7 38.6 1.0
CE B:MET336 3.5 44.1 1.0
C6 B:MTL805 3.6 42.5 1.0
C25 B:5H3803 3.6 47.1 1.0
C21 B:5H3803 3.6 40.1 1.0
CE3 A:TRP306 4.0 38.9 1.0
C26 B:5H3803 4.1 42.3 1.0
SD B:MET336 4.2 48.1 1.0
O6 B:MTL805 4.3 42.9 1.0
O4 B:H4B802 4.5 25.1 1.0
CD2 A:TRP306 4.5 37.3 1.0
CB A:TRP306 4.5 34.5 1.0
O4 B:MTL805 4.5 35.0 1.0
C5 B:MTL805 4.6 39.3 1.0
CZ3 A:TRP306 4.6 40.7 1.0
CG A:TRP306 4.7 36.2 1.0
C20 B:5H3803 4.9 33.4 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: Sun Dec 13 12:06:12 2020

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