Atomistry » Fluorine » PDB 4kbk-4l3l » 4kco
Atomistry »
  Fluorine »
    PDB 4kbk-4l3l »
      4kco »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy