Fluorine 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:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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 B:F201 b:24.6 occ:0.55 F1 B:7OA201 0.0 24.6 0.6 C33 B:7OA201 1.4 20.5 0.6 C06 B:7OA201 2.4 16.0 0.6 C35 B:7OA201 2.4 20.7 0.6 CG A:PRO81 2.6 26.6 1.0 C B:GLY49 2.8 21.9 1.0 N B:ILE50 2.8 18.4 0.5 N B:ILE50 2.9 18.5 0.6 CA B:GLY49 3.1 25.2 1.0 O B:HOH323 3.1 24.4 0.5 CA B:ILE50 3.2 19.9 0.5 CD A:PRO81 3.2 23.9 1.0 O B:GLY49 3.3 21.5 1.0 C14 B:7OA201 3.3 18.5 0.5 CG2 B:ILE50 3.4 20.8 0.5 C07 B:7OA201 3.6 15.7 0.6 C34 B:7OA201 3.7 20.3 0.6 CA B:ILE50 3.7 13.5 0.6 CB B:ILE50 3.8 25.4 0.5 CB A:PRO81 3.9 26.6 1.0 C15 B:7OA201 4.1 15.3 0.5 C08 B:7OA201 4.1 19.2 0.6 N B:GLY49 4.2 25.1 1.0 CG1 B:ILE50 4.2 16.7 0.6 C13 B:7OA201 4.2 17.3 0.5 CG1 A:VAL82 4.3 19.8 0.6 CB B:ILE50 4.3 19.2 0.6 N A:PRO81 4.4 21.6 1.0 O B:GLY48 4.5 21.7 1.0 C B:ILE50 4.5 17.6 0.5 O22 B:7OA201 4.6 13.7 0.6 O B:HOH305 4.6 17.7 1.0 OG1 A:THR80 4.6 20.2 1.0 C12 B:7OA201 4.6 10.2 0.5 CG1 B:ILE50 4.7 28.0 0.5 C B:GLY48 4.7 20.5 1.0 CA A:PRO81 4.7 22.8 1.0 O10 B:7OA201 4.7 14.2 0.5 N A:VAL82 4.8 19.8 1.0 F2 B:7OA201 4.8 32.1 0.6 O B:HOH339 4.8 26.5 1.0 O9 B:7OA201 4.9 16.6 0.6 C32 B:7OA201 4.9 15.9 0.6 CD1 B:ILE50 5.0 18.7 0.6

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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:F201 b:24.6 occ:0.45 F1 B:7OA201 0.0 24.6 0.5 C33 B:7OA201 1.4 16.6 0.5 C35 B:7OA201 2.4 17.8 0.5 C06 B:7OA201 2.4 14.2 0.5 CG B:PRO81 2.7 31.7 1.0 N A:ILE50 2.8 18.1 0.5 N A:ILE50 2.9 17.7 0.6 C A:GLY49 2.9 20.1 1.0 CD B:PRO81 3.0 27.1 1.0 C14 B:7OA201 3.1 19.4 0.6 CA A:GLY49 3.2 24.6 1.0 CA A:ILE50 3.3 17.4 0.6 CB B:PRO81 3.4 25.3 1.0 O A:GLY49 3.5 20.8 1.0 CA A:ILE50 3.5 16.7 0.5 C34 B:7OA201 3.6 12.2 0.5 C07 B:7OA201 3.7 13.2 0.5 C15 B:7OA201 3.9 17.6 0.6 CG1 A:ILE50 3.9 24.1 1.0 C13 B:7OA201 4.0 17.6 0.6 CB A:ILE50 4.1 22.8 1.0 C08 B:7OA201 4.1 15.2 0.5 N B:PRO81 4.2 25.3 1.0 N A:GLY49 4.3 19.4 1.0 O A:HOH634 4.4 34.6 1.0 CG1 B:VAL82 4.4 32.1 1.0 CA B:PRO81 4.4 21.7 1.0 C A:ILE50 4.6 23.5 0.6 OG1 B:THR80 4.6 22.0 1.0 O B:HOH305 4.6 17.7 1.0 O10 B:7OA201 4.7 16.0 0.6 O22 B:7OA201 4.7 16.4 0.5 F2 B:7OA201 4.7 18.9 0.5 N B:VAL82 4.7 23.1 1.0 C12 B:7OA201 4.7 13.2 0.6 O A:GLY48 4.8 20.1 1.0 O9 B:7OA201 4.8 12.9 0.5 C A:ILE50 4.8 16.2 0.5 C32 B:7OA201 4.9 9.8 0.5 C B:PRO81 4.9 24.5 1.0 C A:GLY48 4.9 21.4 1.0 CD1 A:ILE50 5.0 25.9 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F201 b:32.1 occ:0.55 F2 B:7OA201 0.0 32.1 0.6 C34 B:7OA201 1.4 20.3 0.6 C08 B:7OA201 2.4 19.2 0.6 C35 B:7OA201 2.4 20.7 0.6 O A:HOH603 2.5 22.0 0.5 O B:HOH323 2.6 24.4 0.5 C15 B:7OA201 2.9 15.3 0.5 C11 B:7OA201 3.3 30.6 0.6 CG2 A:VAL82 3.4 23.3 0.5 NH2 A:ARG8 3.4 53.2 1.0 C07 B:7OA201 3.6 15.7 0.6 C33 B:7OA201 3.7 20.5 0.6 O A:HOH609 3.8 25.1 1.0 CG1 A:VAL82 3.9 19.8 0.6 O A:HOH667 3.9 24.7 0.6 O B:HOH330 4.0 35.0 0.5 C13 B:7OA201 4.1 17.3 0.5 CZ A:ARG8 4.1 60.8 1.0 C12 B:7OA201 4.1 10.2 0.5 C06 B:7OA201 4.2 16.0 0.6 C59 B:7OA201 4.2 17.6 0.6 CB A:VAL82 4.2 19.6 0.5 CB A:VAL82 4.3 22.8 0.6 NE A:ARG8 4.4 43.5 1.0 O2 B:7OA201 4.5 31.1 0.6 O B:HOH325 4.5 27.0 0.5 CD2 A:LEU23 4.6 29.9 1.0 CG1 A:VAL82 4.6 28.8 0.5 O B:GLY27 4.6 18.4 1.0 F1 B:7OA201 4.8 24.6 0.6 CG2 A:VAL82 4.8 31.6 0.6 C32 B:7OA201 4.9 15.9 0.6 C14 B:7OA201 4.9 18.5 0.5 O23 B:7OA201 4.9 17.7 0.6 NH1 A:ARG8 5.0 88.8 1.0 O B:GLY48 5.0 21.7 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F201 b:18.9 occ:0.45 F2 B:7OA201 0.0 18.9 0.5 C34 B:7OA201 1.4 12.2 0.5 C35 B:7OA201 2.4 17.8 0.5 C08 B:7OA201 2.4 15.2 0.5 C15 B:7OA201 2.7 17.6 0.6 NH2 B:ARG8 3.3 84.7 1.0 C11 B:7OA201 3.3 23.4 0.5 NH1 B:ARG8 3.3 46.1 1.0 C33 B:7OA201 3.6 16.6 0.5 C07 B:7OA201 3.7 13.2 0.5 O A:HOH655 3.7 22.1 0.6 O B:HOH356 3.7 37.2 1.0 CZ B:ARG8 3.8 60.0 1.0 C13 B:7OA201 3.9 17.6 0.6 C59 B:7OA201 4.0 17.7 0.5 O B:HOH313 4.0 23.4 1.0 CG1 B:VAL82 4.0 32.1 1.0 C12 B:7OA201 4.1 13.2 0.6 C06 B:7OA201 4.1 14.2 0.5 O A:HOH608 4.4 39.8 1.0 O2 B:7OA201 4.5 18.9 0.5 CB B:VAL82 4.6 29.1 1.0 O23 B:7OA201 4.7 15.4 0.5 O A:GLY27 4.7 19.6 1.0 CD2 B:LEU23 4.7 19.9 1.0 F1 B:7OA201 4.7 24.6 0.5 C14 B:7OA201 4.8 19.4 0.6 C49 B:7OA201 4.8 15.8 0.5 C21 B:7OA201 4.9 10.9 0.5 C6 B:7OA201 4.9 16.7 0.6 C32 B:7OA201 4.9 9.8 0.5 O A:GLY48 5.0 20.1 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