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Zinc in PDB 4kcq: Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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: 4kcq 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) 48.33 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.745, 106.409, 156.680, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.4

Other elements in 4kcq:

The structure of Structure of Bovine Endothelial 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:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Bovine Endothelial 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 4kcq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Bovine Endothelial 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: 4kcq:

Zinc binding site 1 out of 1 in 4kcq

Go back to Zinc Binding Sites List in 4kcq
Zinc binding site 1 out of 1 in the Structure of Bovine Endothelial 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 Zinc with other atoms in the Zn binding site number 1 of Structure of Bovine Endothelial 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:Zn507

b:47.4
occ:1.00
 SG B:CYS96 2.4 46.6 1.0
SG A:CYS101 2.4 43.8 1.0
SG B:CYS101 2.5 45.3 1.0
SG A:CYS96 2.5 45.0 1.0
CB B:CYS101 3.2 45.8 1.0
CB A:CYS101 3.3 45.4 1.0
CB B:CYS96 3.4 47.5 1.0
CB A:CYS96 3.5 51.2 1.0
CA A:CYS101 3.7 46.2 1.0
CA B:CYS101 3.7 47.1 1.0
N A:LEU102 4.0 43.7 1.0
N A:GLY103 4.0 48.6 1.0
N B:GLY103 4.0 48.0 1.0
N B:LEU102 4.1 48.0 1.0
C A:CYS101 4.2 44.7 1.0
C B:CYS101 4.3 47.8 1.0
CA B:GLY103 4.3 43.9 1.0
CA A:GLY103 4.4 48.2 1.0
O B:HOH742 4.7 50.8 1.0
CA B:CYS96 4.8 49.0 1.0
CA A:CYS96 4.9 52.9 1.0
C A:LEU102 4.9 48.1 1.0
N A:CYS101 4.9 46.5 1.0
C B:LEU102 4.9 47.0 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: Sun Oct 27 01:08:04 2024

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