Sodium 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
Chlorine	(Cl)	2 atoms

The binding sites of Sodium 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 Sodium atom.
In total only one binding site of Sodium was 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:

Sodium binding site 1 out of 1 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 Sodium with other atoms in the Na 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:Na501 b:30.0 occ:1.00 O A:ASP60 2.2 20.7 1.0 O A:HOH635 2.3 25.5 1.0 O A:HOH616 2.4 28.1 1.0 O A:HOH624 2.5 31.1 1.0 O A:HOH647 2.5 25.3 1.0 O A:HOH666 2.8 29.1 1.0 C A:ASP60 3.3 18.8 1.0 N A:ASP60 3.7 18.5 1.0 CA A:ASP60 4.0 19.9 1.0 O A:ARG41 4.2 21.5 1.0 N A:GLN61 4.3 18.5 1.0 CB A:ASP60 4.4 23.9 1.0 CD1 A:ILE62 4.5 26.0 1.0 CB A:GLN61 4.5 20.2 1.0 O A:GLN61 4.5 23.7 1.0 C A:TYR59 4.6 17.3 1.0 O A:HOH648 4.7 31.4 0.5 N A:ARG41 4.7 23.5 1.0 C A:GLN61 4.7 21.6 1.0 O A:PRO39 4.7 21.8 1.0 CA A:GLN61 4.7 18.7 1.0 OE1 A:GLN61 4.9 44.9 1.0 CA A:GLY40 4.9 27.9 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