The binding sites of Arsenic atom in the structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed With 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nle). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom.
The 3nle structure was solved by H.JI, S.L.DELKER, H.LI, P.MARTASEK, L.ROMAN, T.L.POULOS, R.B.SILVERMAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 38.4-1.9 | | Space group | P212121 | | a (A) | 58.501 | | b (A) | 107.561 | | c (A) | 158.315 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 90.00 | | Rfactor (%) | 18.4 | | Rfree (%) | 20.6 |
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Arsenic binding site 1 out of 2 in 3nle
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3nle. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Trp324, A: Leu328, A: Cys384, A: Cad950, | conact list:
| Atom | Atom | Distance (A) | | As | CB A:Trp324 | 4.75 | | As | CD2 A:Trp324 | 4.64 | | As | CE3 A:Trp324 | 4.48 | | As | CG A:Trp324 | 4.77 | | As | CD1 A:Leu328 | 4.90 | | As | N A:Cys384 | 4.96 | | As | CB A:Cys384 | 3.34 | | As | SG A:Cys384 | 2.75 | | As | CA A:Cys384 | 4.03 | | As | AS A:Cad950 | 0.00 | | As | C2 A:Cad950 | 2.00 | | As | C1 A:Cad950 | 1.99 |
| interactive model:
| Arsenic binding site 2 out of 2 in 3nle
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3nle. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Trp324, B: Leu328, B: Cys384, B: Cad950, | conact list:
| Atom | Atom | Distance (A) | | As | CB B:Trp324 | 4.62 | | As | CE3 B:Trp324 | 4.79 | | As | O B:Trp324 | 4.88 | | As | CD2 B:Leu328 | 4.54 | | As | CB B:Cys384 | 4.36 | | As | SG B:Cys384 | 3.35 | | As | AS B:Cad950 | 0.00 | | As | C2 B:Cad950 | 1.99 | | As | C1 B:Cad950 | 1.99 |
| interactive model:
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