Chlorine in PDB 4hdb: Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519, PDB code: 4hdb was solved by H.Zhang, Y.-F.Wang, C.H.Shen, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.49
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.723, 86.243, 45.898, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 21.4

The structure of Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519 (pdb code 4hdb). 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 Mutants D30N Complexed with Inhibitor Grl-0519, PDB code: 4hdb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519


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 Mutants D30N Complexed with Inhibitor Grl-0519 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:13.1 occ:0.75 O A:HOH1074 2.8 31.9 0.6 N A:THR74 3.3 13.3 1.0 O A:HOH1080 3.3 26.1 0.5 ND2 A:ASN88 3.3 13.1 1.0 CB A:ASN88 3.8 11.4 1.0 CA A:GLY73 3.8 12.6 1.0 OG1 A:THR74 3.9 15.3 1.0 CB A:THR74 3.9 13.1 1.0 CG A:ASN88 4.1 11.6 1.0 C A:GLY73 4.1 12.1 1.0 CA A:THR74 4.2 12.6 1.0 O A:HOH1027 4.3 21.6 1.0 O A:ASN88 4.7 14.8 1.0 O A:THR74 4.8 14.4 1.0 CA A:ASN88 4.9 11.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Protease Mutants D30N Complexed with Inhibitor Grl-0519


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 Mutants D30N Complexed with Inhibitor Grl-0519 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:23.4 occ:1.00 NE1 B:TRP106 3.2 15.0 1.0 O A:HOH1022 3.3 16.3 1.0 O B:HOH370 3.3 26.4 0.6 CZ2 B:TRP106 3.9 14.6 1.0 CE2 B:TRP106 3.9 15.4 1.0 CG2 B:THR104 4.3 19.5 1.0 CD1 B:TRP106 4.4 14.1 1.0 CB B:THR104 4.9 14.8 1.0 O B:HOH369 4.9 20.1 0.4

H.Zhang, Y.F.Wang, C.H.Shen, J.Agniswamy, K.V.Rao, C.X.Xu, A.K.Ghosh, R.W.Harrison, I.T.Weber. Novel P2 Tris-Tetrahydrofuran Group in Antiviral Compound 1 (Grl-0519) Fills the S2 Binding Pocket of Selected Mutants of Hiv-1 Protease. J.Med.Chem. V. 56 1074 2013.
ISSN: ISSN 0022-2623
PubMed: 23298236
DOI: 10.1021/JM301519Z