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Chlorine in PDB 5bs4: Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)

Enzymatic activity of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)

All present enzymatic activity of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative):
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative), PDB code: 5bs4 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 / 1.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.924, 85.987, 46.138, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 21

Other elements in 5bs4:

The structure of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) 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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) (pdb code 5bs4). 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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative), PDB code: 5bs4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5bs4

Go back to Chlorine Binding Sites List in 5bs4
Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)


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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:16.4
occ:0.75
 O A:HOH1064 3.1 31.6 1.0
N A:THR74 3.2 15.3 1.0
ND2 A:ASN88 3.3 15.8 1.0
OG1 A:THR74 3.8 19.4 1.0
CA A:GLY73 3.8 15.3 1.0
CB A:ASN88 3.8 13.9 1.0
CB A:THR74 3.8 16.9 1.0
C A:GLY73 4.0 14.7 1.0
CG A:ASN88 4.0 14.8 1.0
CA A:THR74 4.1 14.9 1.0
O A:HOH1031 4.3 24.5 1.0
O A:ASN88 4.7 15.1 1.0
O A:HOH1002 4.8 26.1 0.5
O A:THR74 4.8 16.1 1.0
CA A:ASN88 4.9 13.8 1.0

Chlorine binding site 2 out of 2 in 5bs4

Go back to Chlorine Binding Sites List in 5bs4
Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)


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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl101

b:17.6
occ:0.75
 O B:HOH267 3.1 32.3 1.0
O A:HOH1033 3.2 17.4 1.0
NE1 B:TRP6 3.3 15.6 1.0
CZ2 B:TRP6 3.9 15.8 1.0
CE2 B:TRP6 3.9 15.5 1.0
CG2 B:THR4 4.4 22.4 1.0
CD1 B:TRP6 4.5 16.7 1.0
CB B:THR4 4.9 17.6 1.0

Reference:

A.K.Ghosh, C.D.Martyr, H.L.Osswald, V.R.Sheri, L.A.Kassekert, S.Chen, J.Agniswamy, Y.F.Wang, H.Hayashi, M.Aoki, I.T.Weber, H.Mitsuya. Design of Hiv-1 Protease Inhibitors with Amino-Bis-Tetrahydrofuran Derivatives As P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-Ray Studies. J.Med.Chem. V. 58 6994 2015.
ISSN: ISSN 0022-2623
PubMed: 26306007
DOI: 10.1021/ACS.JMEDCHEM.5B00900
Page generated: Sat Dec 12 11:32:50 2020

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