Chlorine in PDB 3vfb: Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031, PDB code: 3vfb was solved by X.X.Yu, Y.F.Wang, Y.C.E.Chang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.255, 86.386, 46.068, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 21.6

The structure of Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031 (pdb code 3vfb). 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 Protease Mutant N88D with Novel P1'-Ligands Grl-02031, PDB code: 3vfb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031


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 Protease Mutant N88D with Novel P1'-Ligands Grl-02031 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:18.5 occ:1.00 O B:HOH606 3.2 14.4 1.0 NE1 A:TRP6 3.3 13.8 1.0 O1 A:GOL205 3.3 23.9 0.5 C1 A:GOL205 3.5 22.4 0.5 CZ2 A:TRP6 3.9 13.9 1.0 CE2 A:TRP6 3.9 12.9 1.0 CG2 A:THR4 4.2 19.7 1.0 CD1 A:TRP6 4.4 13.5 1.0 C2 A:GOL205 4.5 26.6 0.5 CB A:THR4 4.8 14.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant N88D with Novel P1'-Ligands Grl-02031


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 Protease Mutant N88D with Novel P1'-Ligands Grl-02031 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:22.1 occ:0.75 N B:GLY48 3.3 15.0 1.0 CA B:ILE47 3.6 11.6 1.0 CB B:ILE47 3.8 12.1 1.0 C3 A:031201 3.9 15.8 1.0 C40 A:031201 3.9 21.9 1.0 O B:GLY48 3.9 15.2 1.0 C B:ILE47 4.0 11.4 1.0 O B:HOH672 4.1 42.6 1.0 CG2 B:ILE47 4.1 14.2 1.0 CA B:GLY48 4.3 14.4 1.0 O B:MET46 4.5 14.6 1.0 C B:GLY48 4.6 13.2 1.0 C4 A:031201 4.7 14.6 1.0 C2 A:031201 4.9 16.1 1.0 N B:ILE47 4.9 11.9 1.0 CE2 B:PHE53 4.9 16.8 1.0 O39 A:031201 4.9 17.3 1.0

Y.C.Chang, X.Yu, Y.Zhang, Y.Tie, Y.F.Wang, S.Yashchuk, A.K.Ghosh, R.W.Harrison, I.T.Weber. Potent Antiviral Hiv-1 Protease Inhibitor Grl-02031 Adapts to the Structures of Drug Resistant Mutants with Its P1'-Pyrrolidinone Ring. J.Med.Chem. V. 55 3387 2012.
ISSN: ISSN 0022-2623
PubMed: 22401672
DOI: 10.1021/JM300072D