Chlorine in PDB 3st5: Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A

All present enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A:
3.4.23.16;

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A, PDB code: 3st5 was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.390, 86.552, 45.846, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 21.9

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A (pdb code 3st5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A, PDB code: 3st5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:13.9 occ:0.75 N A:THR74 3.3 14.7 1.0 ND2 A:ASN88 3.3 14.3 1.0 CB A:ASN88 3.8 12.2 1.0 CA A:GLY73 3.8 15.0 1.0 OG1 A:THR74 3.8 19.0 1.0 CB A:THR74 3.9 15.8 1.0 C A:GLY73 4.1 13.4 1.0 CG A:ASN88 4.1 14.1 1.0 CA A:THR74 4.2 14.6 1.0 O A:HOH1055 4.3 23.5 1.0 O A:ASN88 4.7 14.5 1.0 O A:THR74 4.7 14.8 1.0 CA A:ASN88 4.9 12.4 1.0 C A:THR74 5.0 13.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Wild-Type Hiv-1 Protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl512 b:21.6 occ:1.00 O B:HOH1071 3.2 30.7 1.0 NE1 B:TRP6 3.2 15.2 1.0 O A:HOH1031 3.3 17.7 1.0 CZ2 B:TRP6 3.8 15.2 1.0 CE2 B:TRP6 3.9 14.5 1.0 CG2 B:THR4 4.3 21.2 1.0 CD1 B:TRP6 4.4 14.3 1.0 O B:HOH1104 4.8 22.2 0.5 CB B:THR4 4.9 16.6 1.0

A.K.Ghosh, B.D.Chapsal, G.L.Parham, M.Steffey, J.Agniswamy, Y.F.Wang, M.Amano, I.T.Weber, H.Mitsuya. Design of Hiv-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes As P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-Ray Crystal Structure. J.Med.Chem. V. 54 5890 2011.
ISSN: ISSN 0022-2623
PubMed: 21800876
DOI: 10.1021/JM200649P