Chlorine in PDB 6c8x: Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir

The structure of Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir, PDB code: 6c8x was solved by I.W.Windsor, R.T.Raines, K.T.Forest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.77 / 1.61
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.710, 86.203, 46.168, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.7

The binding sites of Chlorine atom in the Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir (pdb code 6c8x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir, PDB code: 6c8x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:23.1 occ:1.00 O A:HOH262 3.0 29.3 1.0 ND2 A:ASN88 3.2 15.9 1.0 N A:THR74 3.2 16.9 1.0 OG1 A:THR74 3.7 20.0 1.0 CA A:GLY73 3.7 20.2 1.0 CB A:THR74 3.8 15.9 1.0 CB A:ASN88 3.8 12.0 1.0 CG A:ASN88 4.0 15.6 1.0 C A:GLY73 4.0 16.0 1.0 CA A:THR74 4.1 14.8 1.0 O A:HOH231 4.2 26.8 1.0 O A:ASN88 4.7 13.3 1.0 O A:THR74 4.8 15.5 1.0 CA A:ASN88 4.8 10.7 1.0 C A:THR74 5.0 13.1 1.0 C A:ASN88 5.0 13.6 1.0

Chlorine binding site 2 out of 2 in the Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Hiv-1 Protease in Complex with A Phenylboronic Acid (P2') Analog of Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.7 occ:1.00 O B:HOH351 3.2 29.4 1.0 O B:HOH324 3.4 22.5 1.0 CB B:PRO144 3.9 13.9 1.0 CH2 B:TRP142 3.9 14.9 1.0 CZ3 B:TRP142 4.0 15.1 1.0 O B:HOH383 4.6 24.2 1.0 NZ B:LYS155 4.6 48.0 1.0 CD B:LYS155 4.6 41.7 1.0 CA B:PRO144 4.7 11.3 1.0 CG B:PRO144 4.9 13.5 1.0

I.W.Windsor, M.J.Palte, J.C.Lukesh 3Rd., B.Gold, K.T.Forest, R.T.Raines. Sub-Picomolar Inhibition of Hiv-1 Protease with A Boronic Acid. J. Am. Chem. Soc. V. 140 14015 2018.
ISSN: ESSN 1520-5126
PubMed: 30346745
DOI: 10.1021/JACS.8B07366