Atomistry » Arsenic » PDB 4j9t-4mwc » 4kcq
Atomistry »
  Arsenic »
    PDB 4j9t-4mwc »
      4kcq »

Arsenic 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:

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

Arsenic Binding Sites:

The binding sites of Arsenic 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 Arsenic atom.
In total 2 binding sites of Arsenic where 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:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4kcq

Go back to Arsenic Binding Sites List in 4kcq
Arsenic binding site 1 out of 2 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 Arsenic with other atoms in the As 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:As384

b:54.8
occ:1.00
 AS A:CAS384 0.0 54.8 1.0
CE1 A:CAS384 2.0 49.1 1.0
CE2 A:CAS384 2.0 50.6 1.0
SG A:CAS384 2.5 45.7 1.0
CB A:CAS384 3.0 41.4 1.0
CA A:CAS384 3.7 39.9 1.0
CE3 A:TRP324 4.1 36.9 1.0
CD2 A:TRP324 4.1 37.6 1.0
CG A:TRP324 4.2 39.6 1.0
CB A:TRP324 4.3 40.1 1.0
N A:CAS384 4.7 39.8 1.0
C A:CAS384 4.7 40.5 1.0
O A:CAS384 4.8 40.2 1.0
CZ3 A:TRP324 4.8 34.4 1.0
CE2 A:TRP324 4.9 37.1 1.0
CD1 A:LEU328 4.9 40.0 1.0
CD1 A:TRP324 4.9 39.9 1.0

Arsenic binding site 2 out of 2 in 4kcq

Go back to Arsenic Binding Sites List in 4kcq
Arsenic binding site 2 out of 2 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 Arsenic with other atoms in the As binding site number 2 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
B:As384

b:57.1
occ:1.00
 AS B:CAS384 0.0 57.1 1.0
CE1 B:CAS384 2.0 54.0 1.0
CE2 B:CAS384 2.0 55.2 1.0
SG B:CAS384 2.5 47.9 1.0
CB B:CAS384 3.0 43.7 1.0
CA B:CAS384 3.7 44.7 1.0
CB B:TRP324 4.2 44.2 1.0
CE3 B:TRP324 4.2 40.5 1.0
CG B:TRP324 4.3 43.3 1.0
CD2 B:TRP324 4.3 41.3 1.0
N B:CAS384 4.6 44.7 1.0
C B:CAS384 4.8 44.0 1.0
O B:CAS384 4.9 42.6 1.0
CD2 B:LEU328 4.9 44.3 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: Wed Jul 10 12:14:10 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