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Bromine in PDB 4kcm: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcm 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) 92.19 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.744, 110.792, 165.245, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.6

Other elements in 4kcm:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide also contains other interesting chemical elements:

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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide (pdb code 4kcm). 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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcm:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4kcm

Go back to Bromine Binding Sites List in 4kcm
Bromine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br804

b:43.5
occ:1.00
 O A:HOH904 4.3 45.4 1.0
CA A:GLY417 4.3 36.0 1.0
NE1 A:TRP587 4.3 45.2 1.0
CG2 A:ILE419 4.5 37.9 1.0
CMB A:HEM801 4.5 36.2 1.0
CG1 A:VAL649 4.5 36.7 1.0
CB A:ALA654 4.5 35.1 1.0
CA A:ALA654 4.5 41.5 1.0
CB A:SER657 4.6 40.2 1.0
CG2 A:VAL649 4.6 42.0 1.0
CZ2 A:TRP587 4.7 48.8 1.0
OG A:SER657 4.7 43.2 1.0
O A:GLY417 4.8 39.4 1.0
C A:GLY417 4.8 39.1 1.0
CB A:VAL649 4.8 40.6 1.0
CE2 A:TRP587 4.8 46.2 1.0
CG A:GLN420 4.9 53.8 1.0
O A:ALA654 5.0 49.3 1.0

Bromine binding site 2 out of 2 in 4kcm

Go back to Bromine Binding Sites List in 4kcm
Bromine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br804

b:48.2
occ:1.00
 NE1 B:TRP587 4.2 38.2 1.0
CB B:ALA654 4.3 36.7 1.0
O B:HOH1007 4.4 36.8 1.0
CA B:GLY417 4.4 37.2 1.0
CG1 B:VAL649 4.4 38.8 1.0
CG2 B:ILE419 4.4 35.6 1.0
CG2 B:VAL649 4.5 40.8 1.0
CMB B:HEM801 4.6 34.0 1.0
CA B:ALA654 4.6 36.6 1.0
CG B:GLN420 4.7 50.4 1.0
CB B:VAL649 4.8 43.5 1.0
CZ2 B:TRP587 4.8 38.0 1.0
NE2 B:GLN420 4.9 56.3 1.0
CE2 B:TRP587 4.9 37.9 1.0
CB B:SER657 4.9 42.2 1.0
O B:GLY417 4.9 36.0 1.0
C B:GLY417 5.0 36.0 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 21:45:12 2024

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