Fluorine in PDB 7myy: Crystal Structure of Hiv-1 PRS17 with Grl-142

The structure of Crystal Structure of Hiv-1 PRS17 with Grl-142, PDB code: 7myy was solved by J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.43 / 1.50
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	62.893, 62.893, 83.114, 90, 90, 120
R / Rfree (%)	20.2 / 24.8

The structure of Crystal Structure of Hiv-1 PRS17 with Grl-142 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 PRS17 with Grl-142 (pdb code 7myy). 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 Hiv-1 PRS17 with Grl-142, PDB code: 7myy:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 PRS17 with Grl-142


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 Hiv-1 PRS17 with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:25.0 occ:0.50 F1 A:7OA101 0.0 25.0 0.5 C33 A:7OA101 1.4 20.9 0.5 C35 A:7OA101 2.3 20.3 0.5 C06 A:7OA101 2.4 20.6 0.5 NH1 B:ARG8 2.7 47.0 1.0 C15 A:7OA101 3.0 21.5 0.5 OG B:SER82 3.2 31.8 1.0 C11 A:7OA101 3.5 19.2 0.5 C34 A:7OA101 3.6 19.5 0.5 O B:HOH218 3.6 25.6 1.0 C07 A:7OA101 3.6 19.5 0.5 CZ B:ARG8 3.7 40.9 1.0 NH2 B:ARG8 3.7 40.5 1.0 CB B:SER82 3.8 28.5 1.0 C12 A:7OA101 4.1 19.9 0.5 C08 A:7OA101 4.1 19.8 0.5 C13 A:7OA101 4.2 20.9 0.5 CD1 B:LEU23 4.3 15.1 0.3 C59 A:7OA101 4.5 18.6 0.5 O A:GLY27 4.5 19.3 1.0 CD2 B:LEU23 4.6 19.6 0.7 F2 A:7OA101 4.7 24.1 0.5 O2 A:7OA101 4.7 19.4 0.5 CG B:PRO81 4.8 30.6 0.5 C32 A:7OA101 4.9 19.3 0.5 NE B:ARG8 4.9 28.7 1.0 CB B:PRO81 4.9 29.5 0.5 C6 A:7OA101 5.0 21.3 0.5 O B:HOH256 5.0 34.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 PRS17 with Grl-142


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 Hiv-1 PRS17 with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:23.8 occ:0.50 F1 A:7OA101 0.0 23.8 0.5 C33 A:7OA101 1.4 19.7 0.5 O A:HOH244 1.8 32.0 0.5 C35 A:7OA101 2.3 19.5 0.5 C06 A:7OA101 2.4 18.8 0.5 C15 A:7OA101 2.9 20.4 0.5 OG A:SER82 3.2 32.9 1.0 O B:HOH227 3.5 26.0 1.0 C11 A:7OA101 3.5 18.6 0.5 C34 A:7OA101 3.6 19.4 0.5 C07 A:7OA101 3.6 19.5 0.5 CB A:SER82 3.8 29.1 1.0 C12 A:7OA101 4.0 20.5 0.5 C13 A:7OA101 4.1 20.6 0.5 C08 A:7OA101 4.1 20.1 0.5 CD1 A:LEU23 4.3 24.9 1.0 O B:GLY27 4.4 19.1 1.0 C59 A:7OA101 4.5 18.9 0.5 O2 A:7OA101 4.7 18.6 0.5 F2 A:7OA101 4.7 24.9 0.5 CG A:PRO81 4.8 28.3 0.5 C32 A:7OA101 4.9 18.5 0.5 C6 A:7OA101 4.9 20.9 0.5 CZ A:ARG8 5.0 36.6 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 PRS17 with Grl-142


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 Hiv-1 PRS17 with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:24.1 occ:0.50 F2 A:7OA101 0.0 24.1 0.5 C34 A:7OA101 1.4 19.5 0.5 CG B:PRO81 2.0 30.6 0.5 C08 A:7OA101 2.3 19.8 0.5 C35 A:7OA101 2.3 20.3 0.5 CA A:GLY49 2.6 35.0 0.3 C A:GLY49 2.6 33.6 0.3 CD B:PRO81 2.7 31.3 0.5 C A:GLY49 2.9 32.6 0.7 N A:ILE50 2.9 31.6 1.0 CD B:PRO81 3.2 31.5 0.5 CA A:GLY49 3.2 34.6 0.7 C14 A:7OA101 3.2 22.9 0.5 O A:GLY49 3.2 32.2 0.3 CG B:PRO81 3.3 29.5 0.5 CB B:PRO81 3.4 29.5 0.5 O A:GLY49 3.5 35.4 0.7 CB B:PRO81 3.6 29.1 0.5 C33 A:7OA101 3.6 20.9 0.5 C07 A:7OA101 3.6 19.5 0.5 N A:GLY49 3.7 37.3 0.3 C15 A:7OA101 3.8 21.5 0.5 O A:VAL48 3.8 42.9 0.6 O10 A:7OA101 3.8 19.3 0.5 C13 A:7OA101 3.9 20.9 0.5 CA A:ILE50 3.9 30.7 1.0 C12 A:7OA101 4.0 19.9 0.5 N B:PRO81 4.0 30.9 0.5 O A:VAL48 4.1 37.7 0.4 C06 A:7OA101 4.1 20.6 0.5 N A:GLY49 4.1 36.1 0.7 N B:PRO81 4.1 30.2 0.5 C A:VAL48 4.2 41.0 0.4 C A:VAL48 4.3 41.8 0.6 CG1 A:ILE50 4.3 28.1 1.0 O22 A:7OA101 4.3 21.1 0.5 O A:HOH225 4.4 19.2 0.5 CA B:PRO81 4.4 31.3 0.5 O A:HOH225 4.5 20.3 0.5 CA B:PRO81 4.5 30.8 0.5 OG1 B:THR80 4.5 25.0 1.0 CB A:ILE50 4.5 29.6 1.0 F1 A:7OA101 4.7 25.0 0.5 CG1 A:VAL48 4.7 43.9 0.6 N B:SER82 4.8 26.4 1.0 C32 A:7OA101 4.8 19.3 0.5 N11 A:7OA101 4.9 20.6 0.5 C21 A:7OA101 5.0 18.1 0.5

Fluorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 PRS17 with Grl-142


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 Hiv-1 PRS17 with Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:24.9 occ:0.50 F2 A:7OA101 0.0 24.9 0.5 C34 A:7OA101 1.4 19.4 0.5 CG A:PRO81 2.0 28.3 0.5 C08 A:7OA101 2.3 20.1 0.5 C35 A:7OA101 2.3 19.5 0.5 CD A:PRO81 2.7 29.8 0.5 C B:GLY49 2.8 33.2 0.4 CA B:GLY49 2.8 36.0 0.4 C B:GLY49 3.0 31.0 0.6 N B:ILE50 3.0 31.4 1.0 CD A:PRO81 3.1 32.4 0.5 CA B:GLY49 3.2 33.8 0.6 CG A:PRO81 3.2 30.4 0.5 CB A:PRO81 3.4 28.9 0.5 O B:GLY49 3.4 33.8 0.4 C14 A:7OA101 3.4 21.6 0.5 CB A:PRO81 3.5 30.6 0.5 O B:GLY49 3.5 34.5 0.6 N B:GLY49 3.6 37.6 0.4 C33 A:7OA101 3.6 19.7 0.5 C07 A:7OA101 3.6 19.5 0.5 O10 A:7OA101 3.8 18.3 0.5 CA B:ILE50 3.9 30.2 1.0 O B:VAL48 3.9 31.7 0.6 C15 A:7OA101 3.9 20.4 0.5 N A:PRO81 4.0 30.0 0.5 C13 A:7OA101 4.0 20.6 0.5 C06 A:7OA101 4.1 18.8 0.5 C12 A:7OA101 4.1 20.5 0.5 N A:PRO81 4.1 30.8 0.5 N B:GLY49 4.1 33.6 0.6 C B:VAL48 4.3 37.6 0.6 CA A:PRO81 4.4 30.7 0.5 CG1 B:ILE50 4.4 27.9 1.0 CA A:PRO81 4.4 31.7 0.5 OG1 A:THR80 4.5 25.9 1.0 O A:HOH225 4.5 20.3 0.5 C B:VAL48 4.6 37.8 0.4 CB B:ILE50 4.6 28.4 1.0 O A:HOH225 4.6 19.2 0.5 F1 A:7OA101 4.7 23.8 0.5 O22 A:7OA101 4.7 20.4 0.5 N A:SER82 4.8 26.6 1.0 C32 A:7OA101 4.8 18.5 0.5 CG1 B:VAL48 4.9 44.4 0.4 N11 A:7OA101 4.9 20.0 0.5 C A:PRO81 5.0 28.0 0.5 O B:VAL48 5.0 32.6 0.4

J.Agniswamy, D.W.Kneller, A.K.Ghosh, I.T.Weber. Novel Hiv Pr Inhibitors with C4-Substituted Bis-Thf and Bis-Fluoro-Benzyl Target the Two Active Site Mutations of Highly Drug Resistant Mutant Pr S17 . Biochem.Biophys.Res.Commun. V. 566 30 2021.
ISSN: ESSN 1090-2104
PubMed: 34111669
DOI: 10.1016/J.BBRC.2021.05.094