Chlorine in PDB 5kao: Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl- 10413

The structure of Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl- 10413, PDB code: 5kao was solved by R.S.Yedidi, N.S.Delino, D.Das, J.D.Kaufman, P.T.Wingfield, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.37 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.650, 57.675, 61.558, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 22.1

The binding sites of Chlorine atom in the Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl- 10413 (pdb code 5kao). 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 in Complex with Grl- 10413, PDB code: 5kao:
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 in Complex with Grl- 10413


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 in Complex with Grl- 10413 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:24.5 occ:0.55 CL1 A:G43500 0.0 24.5 0.6 C13 A:G43500 1.6 17.8 0.5 C12 A:G43500 1.7 17.9 0.6 C14 A:G43500 2.4 19.4 0.5 O60 A:G43500 2.6 21.1 0.5 C14 A:G43500 2.7 19.1 0.6 C10 A:G43500 2.7 15.8 0.6 C11 A:G43500 2.8 16.1 0.5 O60 A:G43500 3.0 20.6 0.6 C60 A:G43500 3.0 21.5 0.5 CZ B:ARG8 3.2 21.7 1.0 NH1 B:ARG8 3.2 17.5 1.0 O A:HOH613 3.3 19.0 1.0 NH2 B:ARG8 3.3 20.0 1.0 C2 A:G43500 3.6 15.6 1.0 C12 A:G43500 3.7 18.0 0.5 NE B:ARG8 3.9 14.1 1.0 C13 A:G43500 4.0 17.9 0.6 CG2 B:VAL82 4.0 17.7 1.0 C9 A:G43500 4.1 15.4 1.0 C60 A:G43500 4.1 21.2 0.6 CD1 B:LEU23 4.2 19.1 1.0 C1 A:G43500 4.2 17.6 1.0 CG1 B:VAL82 4.2 25.1 1.0 C10 A:G43500 4.4 17.9 0.5 C11 A:G43500 4.5 17.9 0.6 CD B:ARG8 4.5 16.4 1.0 CB B:VAL82 4.7 22.4 1.0 O9 A:G43500 4.8 14.4 1.0 O A:GLY27 4.8 10.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl- 10413


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 in Complex with Grl- 10413 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:23.8 occ:0.45 CL1 A:G43500 0.0 23.8 0.5 C13 A:G43500 1.7 17.9 0.6 C12 A:G43500 1.8 18.0 0.5 C14 A:G43500 2.4 19.1 0.6 O60 A:G43500 2.6 20.6 0.6 C60 A:G43500 2.6 21.2 0.6 C14 A:G43500 2.7 19.4 0.5 C10 A:G43500 2.8 17.9 0.5 C11 A:G43500 2.8 17.9 0.6 O60 A:G43500 3.0 21.1 0.5 C A:GLY49 3.1 18.8 1.0 O A:GLY49 3.1 16.4 1.0 N A:ILE50 3.4 17.3 1.0 CD B:PRO81 3.5 20.8 1.0 CA A:ILE50 3.5 17.2 1.0 CG B:PRO81 3.5 27.7 1.0 C60 A:G43500 3.7 21.5 0.5 C12 A:G43500 3.8 17.9 0.6 CA A:GLY49 3.8 17.6 1.0 C13 A:G43500 4.0 17.8 0.5 C9 A:G43500 4.1 15.4 1.0 CB A:ILE50 4.4 15.8 1.0 C10 A:G43500 4.4 15.8 0.6 CB B:PRO81 4.4 24.8 1.0 O A:HOH636 4.5 34.8 1.0 C11 A:G43500 4.5 16.1 0.5 C A:ILE50 4.6 19.8 1.0 CG1 A:ILE50 4.6 20.6 1.0 N A:GLY49 4.7 16.2 1.0 OG1 B:THR80 4.7 23.3 1.0 N B:PRO81 4.8 23.8 1.0 CG2 B:VAL82 4.9 17.7 1.0 O B:HOH131 4.9 29.3 1.0 O A:ILE50 5.0 19.7 1.0

M.Amano, P.M.Salcedo-Gomez, R.Zhao, R.S.Yedidi, D.Das, H.Bulut, N.S.Delino, V.R.Sheri, A.K.Ghosh, H.Mitsuya. A Modified P1 Moiety Enhances in Vitro Antiviral Activity Against Various Multidrug-Resistant Hiv-1 Variants and in Vitro Central Nervous System Penetration Properties of A Novel Nonpeptidic Protease Inhibitor, Grl-10413. Antimicrob.Agents Chemother. V. 60 7046 2016.
ISSN: ESSN 1098-6596
PubMed: 27620483
DOI: 10.1128/AAC.01428-16