Chlorine in PDB 5t2e: Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17

The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17, PDB code: 5t2e 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)	30.59 / 1.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	49.899, 49.899, 86.628, 90.00, 90.00, 120.00
R / Rfree (%)	13.8 / 18.6

The binding sites of Chlorine atom in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (pdb code 5t2e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17, PDB code: 5t2e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


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 Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:25.0 occ:1.00 N A:GLY17 3.4 21.7 1.0 NE2 A:GLN18 3.6 27.5 1.0 CA A:GLY16 3.7 26.1 1.0 O A:ILE15 4.0 20.6 1.0 C A:GLY16 4.1 24.1 1.0 CA A:GLY17 4.4 24.8 1.0 CG A:GLN18 4.4 22.7 1.0 CD A:GLN18 4.5 21.2 1.0 N A:GLY16 4.6 21.9 1.0 C A:ILE15 4.6 19.8 1.0 N A:GLN18 4.8 21.8 1.0 C A:GLY17 4.9 22.3 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


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 Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:28.9 occ:1.00 N A:THR74 3.2 18.6 1.0 O A:HOH316 3.2 38.3 1.0 ND2 A:ASN88 3.2 18.8 1.0 CA A:GLY73 3.7 19.4 1.0 O A:HOH215 3.7 38.9 1.0 OG1 A:THR74 3.9 22.6 1.0 CB A:ASN88 3.9 19.1 1.0 CB A:THR74 3.9 19.8 1.0 C A:GLY73 4.0 20.4 1.0 CG A:ASN88 4.0 18.7 1.0 CA A:THR74 4.1 17.8 1.0 O A:ASN88 4.2 21.6 1.0 C A:ASN88 4.5 19.3 1.0 CD2 A:LEU89 4.5 20.3 1.0 O A:HOH255 4.5 24.9 1.0 CA A:ASN88 4.7 19.2 1.0 O A:THR74 4.7 19.1 1.0 C A:THR74 5.0 16.8 1.0 CG A:GLN92 5.0 24.7 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:34.9 occ:1.00 N A:THR12 3.3 21.6 1.0 O A:HOH274 3.3 40.2 1.0 OG1 A:THR12 3.6 37.0 0.5 CB A:VAL11 3.7 23.2 1.0 CB A:ALA67 3.8 25.1 1.0 CA A:ALA67 3.8 24.5 1.0 CA A:VAL11 3.8 21.5 1.0 CG2 A:THR12 3.9 25.9 0.5 CB A:THR12 4.0 20.7 0.5 C A:VAL11 4.1 20.9 1.0 CB A:THR12 4.1 27.0 0.5 OG1 A:THR12 4.1 29.3 0.5 O A:HOH273 4.1 42.3 0.4 CG1 A:VAL11 4.1 24.2 1.0 CA A:THR12 4.2 21.6 0.5 CA A:THR12 4.2 22.6 0.5 O A:THR12 4.4 23.9 1.0 O A:HOH322 4.4 45.5 0.8 O A:HOH319 4.6 44.0 0.6 N A:ALA67 4.7 22.3 1.0 C A:THR12 4.8 21.9 1.0 C A:ALA67 4.8 25.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:25.3 occ:0.70 NZ A:LYS55 3.0 25.7 0.5 CE A:LYS55 3.7 25.5 0.5 NZ A:LYS55 4.3 38.0 0.5 CE A:LYS55 4.4 39.6 0.5 O A:HOH243 4.5 47.2 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl105 b:54.6 occ:0.70 CL A:CL106 1.7 24.7 0.3 O A:HOH325 2.7 40.0 1.0 O A:HOH320 2.8 36.5 1.0 O A:ASP30 3.0 20.3 1.0 O A:HOH202 3.5 38.8 1.0 CD1 A:ILE84 3.5 24.7 0.5 C A:ASP30 3.7 19.4 1.0 CB A:ALA28 3.8 17.2 1.0 CG2 A:VAL32 3.8 19.1 0.5 N A:ASP30 3.8 17.0 1.0 CB A:ASP30 4.0 22.4 1.0 CA A:ASP30 4.1 19.6 1.0 O A:HOH286 4.3 26.1 1.0 CG1 A:VAL32 4.3 20.6 0.5 N A:ASP29 4.3 17.6 1.0 CA A:ALA28 4.4 17.1 1.0 O A:HOH235 4.6 33.9 1.0 CG1 A:ILE84 4.6 20.1 0.5 C A:ALA28 4.6 17.4 1.0 CG2 A:ILE84 4.7 17.4 0.5 N A:THR31 4.8 17.5 1.0 C A:ASP29 4.9 18.8 1.0 O A:HOH234 4.9 26.8 1.0 OD2 A:ASP30 4.9 32.7 1.0 CB A:VAL32 5.0 19.9 0.5

Chlorine binding site 6 out of 6 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl106 b:24.7 occ:0.30 CL A:CL105 1.7 54.6 0.7 O A:HOH202 2.7 38.8 1.0 N A:ASP30 3.0 17.0 1.0 O A:HOH320 3.0 36.5 1.0 O A:HOH286 3.1 26.1 1.0 N A:ASP29 3.2 17.6 1.0 CB A:ASP30 3.6 22.4 1.0 O A:ASP30 3.6 20.3 1.0 CA A:ASP30 3.7 19.6 1.0 O A:HOH325 3.8 40.0 1.0 CA A:ASP29 3.9 17.5 1.0 C A:ASP29 3.9 18.8 1.0 C A:ALA28 3.9 17.4 1.0 OD2 A:ASP30 3.9 32.7 1.0 CB A:ASP29 4.0 20.9 1.0 CA A:ALA28 4.0 17.1 1.0 CB A:ALA28 4.0 17.2 1.0 C A:ASP30 4.0 19.4 1.0 CG A:ASP30 4.1 25.2 1.0 CG A:ASP29 4.8 22.2 1.0 O A:ALA28 4.9 17.8 1.0 O A:HOH235 4.9 33.9 1.0

J.Agniswamy, J.M.Louis, J.Roche, R.W.Harrison, I.T.Weber. Structural Studies of A Rationally Selected Multi-Drug Resistant Hiv-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics. Plos One V. 11 68616 2016.
ISSN: ESSN 1932-6203
PubMed: 27992544
DOI: 10.1371/JOURNAL.PONE.0168616