Structure of PDB 5con Chain A Binding Site BS01

Receptor Information

>5con Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLNTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 52W
• InChI: InChI=1S/C29H40N2O9S/c1-19(2)16-31(41(35,36)22-11-9-21(37-3)10-12-22)17-24(32)23(15-20-7-5-4-6-8-20)30-29(34)40-26-13-14-38-28-27(26)25(33)18-39-28/h4-12,19,23-28,32-33H,13-18H2,1-3H3,(H,30,34)/t23-,24+,25-,26-,27-,28-/m0/s1
• InChIKey: BCSIHXKFONPDJO-QWGZUQTQSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCO[CH]4OC[CH](O)[CH]34
  ACDLabs 12.01: N(CC(C)C)(S(c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(OC4C3C(COC3OCC4)O)=O)O
  OpenEye OEToolkits 1.9.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OC[C@H](O)[C@@H]34
• Formula: C29 H40 N2 O9 S
• Name: (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate;
  GRL-015
• ZINC: ZINC000143724708
• PDB chain: 5con Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5con C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): N25 G27 A28 D29 D30 V32 G48 I50
• Binding residue (residue number reindexed from 1): N25 G27 A28 D29 D30 V32 G48 I50
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N25 T26 G27
• Catalytic site (residue number reindexed from 1): N25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5con, PDBe:5con, PDBj:5con
• PDBsum: 5con
• PubMed: 26581995
• UniProt: G0X8E8