Chlorine in the structure of Structure Of A Non-Peptide Inhibitor Complexed With Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design (pdb 2aid)

The binding sites of Chlorine atom in the structure of Structure Of A Non-Peptide Inhibitor Complexed With Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design (pdb code 2aid). This binding sites where shown with 5.0 Angstroms radius around Chlorine atom. The 2aid structure was solved by E.E.RUTENBER, E.B.FAUMAN, R.J.KEENAN, R.M.STROUD, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 7.0-1.9 Space group P212121 a (A) 51.500 b (A) 60.400 c (A) 62.200 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.9 Rfree (%) n/a Chlorine Binding Sites: Chlorine binding site 1 out of 4 in 2aid Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Chlorine in the PDB 2aid. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gly49, A: Ile50, B: Gly49, B: Ile50, A: Thk201, A: Hoh461, conact list: Atom Atom Distance (A) Cl C A:Gly49 4.02 Cl CA A:Gly49 3.87 Cl N A:Ile50 3.26 Cl CB A:Ile50 4.09 Cl CD1 A:Ile50 4.93 Cl CG2 A:Ile50 3.90 Cl CG1 A:Ile50 3.59 Cl CA A:Ile50 4.28 Cl C B:Gly49 4.23 Cl CA B:Gly49 4.10 Cl O B:Ile50 4.37 Cl N B:Ile50 3.30 Cl CB B:Ile50 3.63 Cl C B:Ile50 4.70 Cl CG1 B:Ile50 3.63 Cl CA B:Ile50 4.04 Cl C8 A:Thk201 3.97 Cl C2 A:Thk201 3.65 Cl N1 A:Thk201 2.99 Cl C6 A:Thk201 3.51 Cl C5 A:Thk201 3.63 Cl C7 A:Thk201 3.96 Cl C4 A:Thk201 4.17 Cl C20 A:Thk201 4.72 Cl C3 A:Thk201 3.67 Cl C21 A:Thk201 4.22 Cl O A:Hoh461 3.72 interactive model: Chlorine binding site 2 out of 4 in 2aid Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Chlorine in the PDB 2aid. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Pro81, A: Val82, A: Thk201, B: Cl204, B: Thk202, conact list: Atom Atom Distance (A) Cl CB A:Pro81 3.75 Cl CD A:Pro81 4.90 Cl C A:Pro81 4.61 Cl CG A:Pro81 3.55 Cl CA A:Pro81 4.73 Cl N A:Val82 4.61 Cl CB A:Val82 4.16 Cl CG1 A:Val82 3.59 Cl CL6 A:Thk201 0.00 Cl C24 A:Thk201 2.73 Cl C25 A:Thk201 4.04 Cl C20 A:Thk201 4.59 Cl C23 A:Thk201 1.75 Cl C22 A:Thk201 2.73 Cl C21 A:Thk201 4.04 Cl CL B:Cl204 3.26 Cl C9 B:Thk202 3.70 Cl C12 B:Thk202 4.12 Cl C14 B:Thk202 4.03 Cl C8 B:Thk202 4.54 Cl C2 B:Thk202 4.15 Cl N1 B:Thk202 4.53 Cl C13 B:Thk202 3.21 Cl C10 B:Thk202 3.99 Cl C3 B:Thk202 4.48 Cl S58 B:Thk202 3.39 interactive model: Chlorine binding site 3 out of 4 in 2aid Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Chlorine in the PDB 2aid. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Pro81, B: Gly48, A: Thk201, B: Thk202, B: Hoh388, conact list: Atom Atom Distance (A) Cl CG A:Pro81 4.98 Cl O B:Gly48 3.15 Cl N B:Gly48 4.66 Cl C B:Gly48 4.04 Cl CA B:Gly48 4.58 Cl CL6 A:Thk201 3.26 Cl C24 A:Thk201 4.80 Cl C23 A:Thk201 3.93 Cl C22 A:Thk201 4.26 Cl C9 B:Thk202 3.02 Cl C8 B:Thk202 3.78 Cl C2 B:Thk202 3.46 Cl N1 B:Thk202 2.79 Cl C6 B:Thk202 3.53 Cl C5 B:Thk202 3.84 Cl C7 B:Thk202 3.53 Cl C25 B:Thk202 4.80 Cl C4 B:Thk202 4.41 Cl C13 B:Thk202 4.93 Cl C10 B:Thk202 4.21 Cl C3 B:Thk202 3.79 Cl S58 B:Thk202 4.29 Cl O B:Hoh388 3.76 interactive model: Chlorine binding site 4 out of 4 in 2aid Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Chlorine in the PDB 2aid. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ile50, B: Val32, B: Ile47, B: Ile84, A: Thk201, B: Thk202, conact list: Atom Atom Distance (A) Cl CB A:Ile50 4.18 Cl CD1 A:Ile50 4.52 Cl CG2 A:Ile50 3.62 Cl CG1 A:Ile50 3.80 Cl CB B:Val32 4.46 Cl CG2 B:Val32 3.48 Cl CG1 B:Val32 4.28 Cl CD1 B:Ile47 4.20 Cl CB B:Ile84 4.88 Cl CD1 B:Ile84 3.68 Cl CG2 B:Ile84 4.82 Cl CG1 B:Ile84 4.75 Cl C2 A:Thk201 3.78 Cl N1 A:Thk201 4.71 Cl C7 A:Thk201 4.97 Cl C3 A:Thk201 4.13 Cl CL6 B:Thk202 0.00 Cl C24 B:Thk202 2.69 Cl C25 B:Thk202 4.00 Cl C20 B:Thk202 4.53 Cl C23 B:Thk202 1.73 Cl C22 B:Thk202 2.73 Cl C21 B:Thk202 4.01 interactive model: