Chlorine in PDB 6bz2: Crystal Structure of Wild-Type Hiv-1 Protease with A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand, PDB code: 6bz2 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)	50.00 / 1.67
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.043, 86.426, 45.932, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 26.3

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Hiv-1 Protease with A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand (pdb code 6bz2). 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 A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand, PDB code: 6bz2:
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 A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand


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 A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.5 occ:1.00 ND2 A:ASN88 3.2 16.6 1.0 N A:THR74 3.2 18.7 1.0 CA A:GLY73 3.7 14.8 1.0 CB A:ASN88 3.8 16.2 1.0 CB A:THR74 3.8 15.7 1.0 OG1 A:THR74 3.9 19.6 1.0 CG A:ASN88 4.0 20.5 1.0 C A:GLY73 4.0 19.2 1.0 CA A:THR74 4.1 15.1 1.0 O A:HOH632 4.4 28.1 1.0 O A:ASN88 4.6 18.9 1.0 O A:THR74 4.7 16.4 1.0 CA A:ASN88 4.8 15.6 1.0 C A:ASN88 4.9 15.7 1.0 C A:THR74 4.9 17.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand


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 A Novel Hiv-1 Inhibitor Grl-14213A of 6-5-5-Ring Fused Crown-Like Tetrahydropyranofuran As the P2-Ligand, A Cyclopropylaminobenzothiazole As the P2'-Ligand and 3,5- Difluorophenylmethyl As the P1-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:23.8 occ:0.75 O A:HOH633 3.2 22.5 1.0 NE1 B:TRP6 3.4 20.9 1.0 CZ2 B:TRP6 4.0 22.2 1.0 CE2 B:TRP6 4.1 22.0 1.0 CG2 B:THR4 4.3 24.5 1.0 CD1 B:TRP6 4.6 17.8 1.0 CB B:THR4 4.9 24.5 1.0

A.K.Ghosh, K.V.Rao, P.R.Nyalapatla, S.Kovela, M.Brindisi, H.L.Osswald, B.Sekhara Reddy, J.Agniswamy, Y.F.Wang, M.Aoki, S.I.Hattori, I.T.Weber, H.Mitsuya. Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating Hiv-1 Protease Inhibitors with Excellent Potency Against Multidrug-Resistant Hiv-1 Variants. Chemmedchem V. 13 803 2018.
ISSN: ESSN 1860-7187
PubMed: 29437300
DOI: 10.1002/CMDC.201700824