Chlorine in PDB 6o54: Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N)

The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N), PDB code: 6o54 was solved by Y.-F.Wang, R.Brothers, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.55 / 1.21
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	49.645, 49.645, 86.703, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 16.4

The binding sites of Chlorine atom in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N) (pdb code 6o54). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N), PDB code: 6o54:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N)


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 (D25N) within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl101 b:29.7 occ:1.00 O X:HOH295 3.2 30.4 0.5 N X:THR12 3.2 17.6 1.0 CB X:VAL11 3.7 17.2 1.0 CA X:VAL11 3.8 15.5 1.0 CB X:ALA67 3.8 20.6 1.0 CA X:ALA67 3.8 19.8 1.0 CB X:THR12 4.0 22.6 1.0 C X:VAL11 4.0 15.6 1.0 OG1 X:THR12 4.0 28.2 1.0 CG1 X:VAL11 4.1 19.0 1.0 CA X:THR12 4.1 18.7 1.0 O X:THR12 4.4 23.5 1.0 N X:ALA67 4.7 17.2 1.0 C X:THR12 4.8 17.4 1.0 C X:ALA67 4.9 20.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N)


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 (D25N) within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl102 b:37.5 occ:0.50 O X:HOH300 3.1 36.5 0.5 N X:ARG8 3.4 15.8 1.0 CB X:GLN7 3.6 24.5 1.0 O X:HOH240 3.8 36.3 1.0 CG X:ARG8 3.8 18.9 1.0 CA X:GLN7 3.9 18.6 1.0 O X:HOH237 4.0 31.6 1.0 CB X:ARG8 4.1 16.8 1.0 C X:GLN7 4.1 15.9 1.0 CD X:ARG8 4.3 20.8 1.0 CA X:ARG8 4.4 15.0 1.0 OE1 X:GLN7 4.7 69.0 1.0 NE X:ARG8 4.8 23.9 1.0 CG X:GLN7 4.9 29.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N)


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 (D25N) within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl103 b:18.4 occ:1.00 N X:GLY17 3.4 16.4 1.0 NE2 X:GLN18 3.5 20.5 1.0 CA X:GLY16 3.7 16.5 1.0 O X:ILE15 4.0 15.7 1.0 C X:GLY16 4.0 16.3 1.0 CG X:GLN18 4.3 16.9 1.0 CD X:GLN18 4.3 16.5 1.0 CA X:GLY17 4.4 17.5 1.0 N X:GLY16 4.5 15.5 1.0 C X:ILE15 4.6 14.3 1.0 N X:GLN18 4.7 15.9 1.0 C X:GLY17 4.9 17.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 (D25N)


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 (D25N) within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl104 b:23.2 occ:1.00 O X:HOH292 3.1 29.1 1.0 ND2 X:ASN88 3.2 13.0 1.0 N X:THR74 3.2 13.1 1.0 O X:HOH205 3.5 28.6 0.5 CA X:GLY73 3.7 14.6 1.0 CB X:ASN88 3.8 13.0 1.0 OG1 X:THR74 3.9 17.5 1.0 CB X:THR74 3.9 14.1 1.0 C X:GLY73 4.0 13.7 1.0 CG X:ASN88 4.0 12.5 1.0 CA X:THR74 4.1 12.6 1.0 O X:ASN88 4.2 16.7 1.0 C X:ASN88 4.5 12.9 1.0 CD2 X:LEU89 4.5 15.0 1.0 O X:HOH244 4.5 20.1 1.0 CA X:ASN88 4.6 12.5 1.0 O X:THR74 4.7 13.3 1.0 O X:HOH210 4.9 36.4 0.5 CG X:GLN92 5.0 17.9 1.0 C X:THR74 5.0 12.1 1.0

J.Agniswamy, D.W.Kneller, R.Brothers, Y.F.Wang, R.W.Harrison, I.T.Weber. Highly Drug-Resistant Hiv-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega V. 4 8707 2019.
ISSN: ESSN 2470-1343
PubMed: 31172041
DOI: 10.1021/ACSOMEGA.9B00683