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Arsenic in PDB 1i83: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free), PDB code: 1i83 was solved by C.S.Raman, H.Li, P.Martasek, B.R.Babu, O.W.Griffith, 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) 44.08 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.390, 106.650, 156.670, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 24.8

Other elements in 1i83:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) 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 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) (pdb code 1i83). 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 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free), PDB code: 1i83:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 1i83

Go back to Arsenic Binding Sites List in 1i83
Arsenic binding site 1 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)


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 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:58.4
occ:1.00
 AS A:CAS384 0.0 58.4 1.0
CE1 A:CAS384 1.8 51.2 1.0
CE2 A:CAS384 1.8 49.8 1.0
SG A:CAS384 2.3 41.4 1.0
CB A:CAS384 3.3 37.8 1.0
CA A:CAS384 4.0 36.7 1.0
CD1 A:LEU328 4.5 39.5 1.0
CE3 A:TRP324 4.6 37.7 1.0
N A:CAS384 4.8 35.4 1.0
CD2 A:TRP324 5.0 38.3 1.0

Arsenic binding site 2 out of 2 in 1i83

Go back to Arsenic Binding Sites List in 1i83
Arsenic binding site 2 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free)


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 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:63.9
occ:1.00
 AS B:CAS384 0.0 63.9 1.0
CE2 B:CAS384 1.8 61.1 1.0
CE1 B:CAS384 1.8 60.7 1.0
SG B:CAS384 2.3 55.4 1.0
CB B:CAS384 3.4 54.6 1.0
CA B:CAS384 3.9 52.8 1.0
CE3 B:TRP324 4.6 57.2 1.0
N B:CAS384 4.8 52.6 1.0
CD2 B:TRP324 4.8 57.2 1.0
CB B:TRP324 4.9 55.3 1.0
C B:CAS384 4.9 53.2 1.0
O B:CAS384 4.9 52.6 1.0
CG B:TRP324 5.0 56.9 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 11:05:08 2024

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