The binding sites of Arsenic atom in the structure of Hiv Integrase (pdb code 3lpt). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom.
The 3lpt structure was solved by S.NICOLET, F.CHRIST, A.VOET, A.MARCHAND, S.V.STRELKOV, M.DE MAEYER, P.CHALTIN, Z.DEBYZER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 31.6-2.0 | | Space group | P3121 | | a (A) | 72.000 | | b (A) | 72.000 | | c (A) | 65.490 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 120.00 | | Rfactor (%) | 23.1 | | Rfree (%) | 27.2 |
|
Arsenic binding site 1 out of 2 in 3lpt
| 
Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3lpt. 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: Asp64, A: Caf65, A: Glu92, A: Thr97, A: Asn120, A: Hoh305, A: Hoh309, A: Hoh341, A: Hoh444, | conact list:
| Atom | Atom | Distance (A) | | As | O A:Asp64 | 4.69 | | As | C A:Asp64 | 4.16 | | As | CA A:Asp64 | 4.78 | | As | N A:Caf65 | 3.60 | | As | CB A:Caf65 | 3.12 | | As | SG A:Caf65 | 2.23 | | As | O1 A:Caf65 | 1.97 | | As | AS A:Caf65 | 0.00 | | As | CE1 A:Caf65 | 1.98 | | As | CA A:Caf65 | 3.89 | | As | OE1 A:Glu92 | 4.15 | | As | CD A:Glu92 | 4.62 | | As | CG A:Glu92 | 4.09 | | As | OG1 A:Thr97 | 4.54 | | As | CB A:Asn120 | 4.63 | | As | ND2 A:Asn120 | 3.51 | | As | OD1 A:Asn120 | 3.38 | | As | CG A:Asn120 | 3.58 | | As | O A:Hoh305 | 3.82 | | As | O A:Hoh309 | 4.74 | | As | O A:Hoh341 | 4.07 | | As | O A:Hoh444 | 4.84 |
| interactive model:
| Arsenic binding site 2 out of 2 in 3lpt
| 
Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3lpt. 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: Phe121, A: Val126, A: Caf130, A: Ile135, A: Lys136, A: Gln137, A: Hoh378, | conact list:
| Atom | Atom | Distance (A) | | As | CD2 A:Phe121 | 4.86 | | As | CG1 A:Val126 | 4.98 | | As | CB A:Caf130 | 3.07 | | As | SG A:Caf130 | 2.22 | | As | O1 A:Caf130 | 1.96 | | As | AS A:Caf130 | 0.00 | | As | CE1 A:Caf130 | 1.99 | | As | CA A:Caf130 | 4.43 | | As | O A:Ile135 | 4.17 | | As | CB A:Ile135 | 4.69 | | As | CG2 A:Ile135 | 4.19 | | As | C A:Ile135 | 4.63 | | As | O A:Lys136 | 4.62 | | As | C A:Lys136 | 4.45 | | As | CA A:Lys136 | 4.92 | | As | N A:Gln137 | 4.40 | | As | CB A:Gln137 | 4.80 | | As | CA A:Gln137 | 4.74 | | As | O A:Hoh378 | 4.85 |
| interactive model:
|
|