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

Protein crystallography data

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

Other elements in 7myy:

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

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

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 7myy

Go back to Fluorine Binding Sites List in 7myy
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 7myy

Go back to Fluorine Binding Sites List in 7myy
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 7myy

Go back to Fluorine Binding Sites List in 7myy
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 7myy

Go back to Fluorine Binding Sites List in 7myy
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

Reference:

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
Page generated: Tue Jul 15 21:56:10 2025

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