Arsenic in PDB 1d1x: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (H4B Bound)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (H4B Bound):
1.14.13.39;

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (H4B Bound), PDB code: 1d1x 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)	36.61 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.530, 106.730, 156.730, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 25.4

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (H4B Bound) also contains other interesting chemical elements:

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

The binding sites of Arsenic atom in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (H4B Bound) (pdb code 1d1x). 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 1, 4-Pbitu (H4B Bound), PDB code: 1d1x:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (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 1, 4-Pbitu (H4B Bound) within 5.0Å range: probe atom residue distance (Å) B Occ A:As950 b:61.7 occ:1.00 AS A:CAD950 0.0 61.7 1.0 C1 A:CAD950 1.8 54.4 1.0 C2 A:CAD950 1.8 54.1 1.0 SG A:CYS384 2.4 48.9 1.0 CB A:CYS384 3.4 41.7 1.0 CA A:CYS384 4.1 40.0 1.0 CE3 A:TRP324 4.3 41.8 1.0 CD1 A:LEU328 4.4 36.9 1.0 CD2 A:TRP324 4.6 43.0 1.0 CB A:TRP324 4.7 41.2 1.0 CG A:TRP324 4.8 42.5 1.0 CZ3 A:TRP324 4.9 42.6 1.0 N A:CYS384 5.0 38.3 1.0

Arsenic binding site 2 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 1, 4-Pbitu (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 1, 4-Pbitu (H4B Bound) within 5.0Å range: probe atom residue distance (Å) B Occ B:As951 b:73.0 occ:1.00 AS B:CAD951 0.0 73.0 1.0 C1 B:CAD951 1.8 69.6 1.0 C2 B:CAD951 1.8 69.5 1.0 SG B:CYS384 2.3 65.3 1.0 CB B:CYS384 3.1 58.1 1.0 CA B:CYS384 3.7 56.3 1.0 CE3 B:TRP324 4.3 60.0 1.0 CD2 B:TRP324 4.6 59.7 1.0 CB B:TRP324 4.7 58.1 1.0 N B:CYS384 4.7 54.3 1.0 C B:CYS384 4.7 56.0 1.0 CG B:TRP324 4.8 59.3 1.0 O B:CYS384 4.8 55.5 1.0 CZ3 B:TRP324 5.0 59.7 1.0

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