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Chlorine in PDB 6dv4: Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand

Protein crystallography data

The structure of Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand, PDB code: 6dv4 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 / 1.14
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.755, 86.229, 46.181, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 19.6

Other elements in 6dv4:

The structure of Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand (pdb code 6dv4). 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-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand, PDB code: 6dv4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6dv4

Go back to Chlorine Binding Sites List in 6dv4
Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand


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-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:18.2
occ:1.00
N A:THR74 3.2 13.3 1.0
ND2 A:ASN88 3.3 13.0 1.0
CA A:GLY73 3.8 14.1 1.0
CB A:ASN88 3.8 12.1 1.0
OG1 A:THR74 3.8 17.8 1.0
CB A:THR74 3.9 16.2 1.0
C A:GLY73 4.0 12.5 1.0
CG A:ASN88 4.1 11.2 1.0
CA A:THR74 4.2 13.1 1.0
O A:HOH622 4.3 22.8 1.0
O A:ASN88 4.7 12.4 1.0
O A:THR74 4.8 13.5 1.0
CA A:ASN88 4.9 10.5 1.0
OD1 A:ASP30 5.0 31.9 0.4

Chlorine binding site 2 out of 2 in 6dv4

Go back to Chlorine Binding Sites List in 6dv4
Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand


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-04315A, A Tetrahydronaphthalene Carboxamide with (R)-Boc-Amine and (S)-Hydroxyl Functionalities As the P2 Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:19.3
occ:1.00
NE1 B:TRP6 3.2 13.2 1.0
O A:HOH629 3.3 15.7 1.0
CZ2 B:TRP6 3.8 13.5 1.0
CE2 B:TRP6 3.9 13.1 1.0
CG2 B:THR4 4.3 21.6 1.0
CD1 B:TRP6 4.4 13.0 1.0
O B:HOH1138 4.8 24.2 0.5
CB B:THR4 4.9 14.7 1.0

Reference:

A.K.Ghosh, R.D.Jadhav, H.Simpson, S.Kovela, H.Osswald, J.Agniswamy, Y.F.Wang, S.I.Hattori, I.T.Weber, H.Mitsuya. Design, Synthesis, and X-Ray Studies of Potent Hiv-1 Protease Inhibitors Incorporating Aminothiochromane and Aminotetrahydronaphthalene Carboxamide Derivatives As the P2 Ligands. Eur J Med Chem V. 160 171 2018.
ISSN: ISSN 1768-3254
PubMed: 30340140
DOI: 10.1016/J.EJMECH.2018.09.046
Page generated: Sat Jul 27 21:50:11 2024

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