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Arsenic in PDB 1d1v: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound), PDB code: 1d1v was solved by C.S.Raman, H.Li, P.Martasek, G.J.Southan, B.S.S.Masters, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.48 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.940, 106.560, 156.950, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 21.9

Other elements in 1d1v:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) (pdb code 1d1v). 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound), PDB code: 1d1v:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 1d1v

Go back to Arsenic Binding Sites List in 1d1v
Arsenic binding site 1 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:45.3
occ:1.00
 AS A:CAD950 0.0 45.3 1.0
C1 A:CAD950 1.8 39.0 1.0
C2 A:CAD950 1.8 39.7 1.0
SG A:CYS384 2.3 32.5 1.0
O A:HOH1117 3.0 49.1 1.0
CB A:CYS384 3.4 28.2 1.0
CA A:CYS384 4.0 26.9 1.0
CE3 A:TRP324 4.4 28.6 1.0
CD1 A:LEU328 4.5 29.2 1.0
CD2 A:TRP324 4.7 29.5 1.0
O A:HOH1198 4.8 50.6 1.0
N A:CYS384 4.9 26.2 1.0
CB A:TRP324 4.9 27.9 1.0
CG A:TRP324 4.9 29.3 1.0
O A:HOH1233 5.0 58.2 1.0
CZ3 A:TRP324 5.0 28.9 1.0

Arsenic binding site 2 out of 2 in 1d1v

Go back to Arsenic Binding Sites List in 1d1v
Arsenic binding site 2 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As951

b:51.3
occ:1.00
 AS B:CAD951 0.0 51.3 1.0
C1 B:CAD951 1.8 50.7 1.0
C2 B:CAD951 1.8 50.3 1.0
SG B:CYS384 2.3 45.2 1.0
CB B:CYS384 3.1 40.9 1.0
CA B:CYS384 3.8 40.7 1.0
CE3 B:TRP324 4.2 45.3 1.0
CD2 B:TRP324 4.5 45.5 1.0
CB B:TRP324 4.5 43.9 1.0
CG B:TRP324 4.6 45.0 1.0
N B:CYS384 4.7 39.6 1.0
C B:CYS384 4.8 40.2 1.0
CZ3 B:TRP324 4.9 44.2 1.0
O B:CYS384 4.9 40.5 1.0

Reference:

C.S.Raman, H.Li, P.Martasek, B.R.Babu, O.W.Griffith, B.S.Masters, T.L.Poulos. Implications For Isoform-Selective Inhibitor Design Derived From the Binding Mode of Bulky Isothioureas to the Heme Domain of Endothelial Nitric-Oxide Synthase. J.Biol.Chem. V. 276 26486 2001.
ISSN: ISSN 0021-9258
PubMed: 11331290
DOI: 10.1074/JBC.M102255200
Page generated: Wed Jul 10 10:59:30 2024

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