Chlorine in PDB 5ult: Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group)

The structure of Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group), PDB code: 5ult 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)	50.00 / 1.53
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.336, 86.776, 45.252, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 23.5

The structure of Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group) (pdb code 5ult). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group), PDB code: 5ult:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.9 occ:0.75 N A:THR74 3.2 21.8 1.0 ND2 A:ASN88 3.2 21.6 1.0 CA A:GLY73 3.8 23.6 1.0 OG1 A:THR74 3.8 27.6 1.0 CB A:THR74 3.8 25.2 1.0 CB A:ASN88 3.9 20.0 1.0 C A:GLY73 4.0 22.3 1.0 CG A:ASN88 4.1 20.6 1.0 CA A:THR74 4.1 22.6 1.0 O A:HOH628 4.4 32.5 1.0 O A:THR74 4.7 24.1 1.0 O A:ASN88 4.8 23.2 1.0 CA A:ASN88 4.9 19.6 1.0 C A:THR74 4.9 22.2 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Wild Type Protease with Grl-100-13A (A Crown-Like Oxotricyclic Core As the P2-Ligand with the Sulfonamide Isostere As the P2' Group) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:33.6 occ:1.00 O B:HOH365 3.0 35.7 0.5 NE1 B:TRP6 3.3 22.7 1.0 O A:HOH619 3.3 25.4 1.0 CZ2 B:TRP6 3.9 25.1 1.0 CE2 B:TRP6 3.9 23.6 1.0 CG2 B:THR4 4.4 30.9 1.0 CD1 B:TRP6 4.4 21.6 1.0 CB B:THR4 4.9 25.9 1.0 O A:HOH611 5.0 25.3 1.0

A.K.Ghosh, K.V.Rao, P.R.Nyalapatla, H.L.Osswald, C.D.Martyr, M.Aoki, H.Hayashi, J.Agniswamy, Y.F.Wang, H.Bulut, D.Das, I.T.Weber, H.Mitsuya. Design and Development of Highly Potent Hiv-1 Protease Inhibitors with A Crown-Like Oxotricyclic Core As the P2-Ligand to Combat Multidrug-Resistant Hiv Variants. J. Med. Chem. V. 60 4267 2017.
ISSN: ISSN 1520-4804
PubMed: 28418652
DOI: 10.1021/ACS.JMEDCHEM.7B00172