Chlorine in PDB 4kb9: Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A

All present enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A:
3.4.23.16;

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A, PDB code: 4kb9 was solved by Y.-F.Wang, 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 / 1.29
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.477, 86.300, 46.045, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 18

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A (pdb code 4kb9). 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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A, PDB code: 4kb9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A


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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:19.2 occ:1.00 O B:HOH614 3.2 14.8 1.0 NE1 A:TRP6 3.3 13.6 1.0 CZ2 A:TRP6 3.9 12.7 1.0 CE2 A:TRP6 4.0 13.1 1.0 CG2 A:THR4 4.3 21.2 1.0 CD1 A:TRP6 4.5 13.0 1.0 CB A:THR4 4.9 13.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A


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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:16.8 occ:1.00 O B:HOH700 2.8 28.7 0.5 O B:HOH697 3.0 29.8 0.6 N B:THR74 3.2 11.0 1.0 ND2 B:ASN88 3.3 12.0 1.0 CH3 B:ACT503 3.5 34.5 0.5 CA B:GLY73 3.8 11.8 1.0 CB B:ASN88 3.8 10.6 1.0 OG1 B:THR74 3.8 15.4 1.0 CB B:THR74 3.9 13.2 1.0 C B:GLY73 4.0 10.6 1.0 CG B:ASN88 4.0 11.8 1.0 CA B:THR74 4.1 10.9 1.0 O B:HOH699 4.2 31.5 0.5 O B:HOH619 4.3 19.5 1.0 C B:ACT503 4.5 29.9 0.5 O B:ASN88 4.6 11.9 1.0 O B:THR74 4.8 11.2 1.0 CA B:ASN88 4.9 10.1 1.0 C B:THR74 5.0 11.0 1.0

A.K.Ghosh, G.L.Parham, C.D.Martyr, P.R.Nyalapatla, H.L.Osswald, J.Agniswamy, Y.F.Wang, M.Amano, I.T.Weber, H.Mitsuya. Highly Potent Hiv-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-Ray Studies. J.Med.Chem. V. 56 6792 2013.
ISSN: ISSN 0022-2623
PubMed: 23947685
DOI: 10.1021/JM400768F