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

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: Sun Dec 13 12:06:14 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy