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Arsenic in PDB 2hx2: Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine

Enzymatic activity of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine

All present enzymatic activity of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine:
1.14.13.39;

Protein crystallography data

The structure of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx2 was solved by J.Igarashi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.36 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.820, 106.850, 156.350, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.3

Other elements in 2hx2:

The structure of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine 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 Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine (pdb code 2hx2). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine, PDB code: 2hx2:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 2hx2

Go back to Arsenic Binding Sites List in 2hx2
Arsenic binding site 1 out of 2 in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As850

b:46.4
occ:1.00
AS A:CAC850 0.0 46.4 1.0
C1 A:CAC850 1.8 42.3 1.0
C2 A:CAC850 1.8 43.9 1.0
SG A:CYS384 2.3 34.9 1.0
CB A:CYS384 3.1 31.2 1.0
CA A:CYS384 3.8 29.8 1.0
CE3 A:TRP324 4.2 28.6 1.0
O A:HOH1048 4.3 56.7 1.0
CD2 A:TRP324 4.4 29.7 1.0
CG A:TRP324 4.5 30.8 1.0
CB A:TRP324 4.6 30.8 1.0
N A:CYS384 4.7 28.8 1.0
C A:CYS384 4.8 29.8 1.0
CZ3 A:TRP324 4.8 27.5 1.0
O A:CYS384 4.9 29.0 1.0
CD2 A:LEU328 4.9 30.4 1.0

Arsenic binding site 2 out of 2 in 2hx2

Go back to Arsenic Binding Sites List in 2hx2
Arsenic binding site 2 out of 2 in the Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Bovine Enos Heme Domain Complexed with (4S)-N-{4-Amino-5-[(2- Aminoethyl)-Hydroxyamino]-Pentyl}-N'-Nitroguanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As850

b:49.3
occ:1.00
AS B:CAC850 0.0 49.3 1.0
C2 B:CAC850 1.8 47.7 1.0
C1 B:CAC850 1.8 48.8 1.0
SG B:CYS384 2.3 42.9 1.0
CB B:CYS384 3.2 40.9 1.0
CA B:CYS384 3.8 39.9 1.0
O B:HOH1005 4.4 56.8 1.0
N B:CYS384 4.7 40.7 1.0
CE3 B:TRP324 4.7 45.4 1.0
C B:CYS384 4.9 40.4 1.0
CD2 B:TRP324 4.9 45.5 1.0
CB B:TRP324 4.9 42.3 1.0
O B:CYS384 5.0 40.1 1.0

Reference:

J.Seo, J.Igarashi, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Based Design and Synthesis of N(Omega)-Nitro-L-Arginine-Containing Peptidomimetics As Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water. J.Med.Chem. V. 50 2089 2007.
ISSN: ISSN 0022-2623
PubMed: 17425297
DOI: 10.1021/JM061305C
Page generated: Tue Oct 27 16:48:55 2020

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