Chlorine in PDB 7myp: Crystal Structure of Hiv-1 PRS17 with Grl-44-10A

The structure of Crystal Structure of Hiv-1 PRS17 with Grl-44-10A, PDB code: 7myp 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 / 1.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	62.943, 62.943, 82.72, 90, 90, 120
R / Rfree (%)	20 / 24.8

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 PRS17 with Grl-44-10A (pdb code 7myp). 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 Hiv-1 PRS17 with Grl-44-10A, PDB code: 7myp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 PRS17 with Grl-44-10A


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 Hiv-1 PRS17 with Grl-44-10A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:42.0 occ:1.00 ND2 A:ASN88 2.9 19.5 1.0 N A:THR74 3.0 23.8 1.0 CA A:GLY73 3.6 30.9 1.0 OG1 A:THR74 3.7 31.4 1.0 CB A:THR74 3.7 24.2 1.0 CB A:ASN88 3.7 19.9 1.0 CG A:ASN88 3.8 21.6 1.0 C A:GLY73 3.8 29.2 1.0 CA A:THR74 3.9 24.1 1.0 O A:THR74 4.3 24.8 1.0 O A:ASN88 4.3 22.6 1.0 CD2 A:LEU89 4.5 24.6 1.0 O A:HOH618 4.5 37.5 1.0 NE2 A:GLN92 4.6 32.0 0.5 C A:ASN88 4.6 20.8 1.0 CA A:ASN88 4.6 19.1 1.0 C A:THR74 4.6 24.5 1.0 OD1 A:ASN88 5.0 19.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 PRS17 with Grl-44-10A


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 Hiv-1 PRS17 with Grl-44-10A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:50.3 occ:1.00 OG1 A:THR4 3.0 28.1 1.0 O A:THR4 3.2 25.3 1.0 N A:LYS7 3.2 21.9 0.4 N A:LYS7 3.2 21.1 0.6 N A:TRP6 3.2 20.8 1.0 C A:THR4 3.3 22.6 1.0 CB A:TRP6 3.7 23.3 1.0 N A:LEU5 3.7 19.6 1.0 O A:HOH609 3.8 27.9 1.0 CA A:TRP6 3.8 21.3 1.0 C A:TRP6 3.9 21.2 1.0 CB A:LYS7 4.0 28.2 0.4 CB A:LYS7 4.0 28.9 0.6 C A:LEU5 4.0 18.8 1.0 CB A:THR4 4.0 27.8 1.0 CA A:THR4 4.1 26.2 1.0 CA A:LYS7 4.1 23.8 0.4 CA A:LYS7 4.1 23.7 0.6 O A:HOH643 4.1 33.5 1.0 O A:HOH602 4.1 33.1 1.0 CA A:LEU5 4.1 19.3 1.0 O A:LYS7 4.2 20.9 0.4 O A:LYS7 4.2 20.4 0.6 CD1 A:TRP6 4.4 21.3 1.0 N A:THR4 4.4 25.9 1.0 CG A:TRP6 4.5 20.6 1.0 O A:HOH646 4.6 34.3 1.0 C A:LYS7 4.6 20.1 0.4 C A:LYS7 4.6 19.1 0.6 O A:LEU5 4.9 19.0 1.0

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