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Bromine 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:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine 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 Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4kco

Go back to Bromine Binding Sites List in 4kco
Bromine 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 Bromine with other atoms in the Br 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:Br804

b:40.2
occ:1.00
 O A:HOH915 4.2 32.8 1.0
CA A:GLY417 4.2 28.1 1.0
NE1 A:TRP587 4.3 34.8 1.0
CG1 A:VAL649 4.4 30.7 1.0
CMB A:HEM801 4.4 26.9 1.0
CA A:ALA654 4.5 30.4 1.0
CB A:SER657 4.5 34.8 1.0
CG2 A:ILE419 4.6 28.6 1.0
CB A:ALA654 4.6 28.5 1.0
CG2 A:VAL649 4.6 33.5 1.0
CZ2 A:TRP587 4.7 38.1 1.0
OG A:SER657 4.7 38.5 1.0
O A:GLY417 4.7 30.8 1.0
C A:GLY417 4.8 28.7 1.0
CB A:VAL649 4.8 33.1 1.0
CE2 A:TRP587 4.8 37.3 1.0
CG A:GLN420 4.9 49.0 1.0
O A:HOH1052 5.0 48.8 1.0

Bromine binding site 2 out of 2 in 4kco

Go back to Bromine Binding Sites List in 4kco
Bromine 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 Bromine with other atoms in the Br 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:Br804

b:47.1
occ:1.00
 O B:HOH1122 3.1 55.0 1.0
O B:HOH1046 3.3 49.8 1.0
NE1 B:TRP587 4.3 31.3 1.0
CG1 B:VAL649 4.3 30.5 1.0
CA B:GLY417 4.3 25.5 1.0
O B:HOH901 4.5 28.2 1.0
CB B:ALA654 4.5 26.5 1.0
CG2 B:VAL649 4.5 33.9 1.0
CMB B:HEM801 4.5 25.6 1.0
CG2 B:ILE419 4.5 26.6 1.0
CA B:ALA654 4.6 26.8 1.0
CB B:VAL649 4.7 32.9 1.0
O B:GLY417 4.8 27.6 1.0
CZ2 B:TRP587 4.8 32.4 1.0
CG B:GLN420 4.8 33.0 1.0
C B:GLY417 4.9 26.2 1.0
CE2 B:TRP587 4.9 32.1 1.0
CB B:SER657 4.9 34.3 1.0
O B:VAL416 5.0 23.7 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: Wed Jul 10 21:45:17 2024

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