Structure of PDB 7myp Chain A Binding Site BS01

Receptor Information

>7myp Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPIVTIKIGGQLREALLDTGADDTVLEDIDLPGRWKPKLIVGI
GGFVKVRQYEQVPIEIAGHKVVGTVLIGPTPSNIIGRNLMTQLGATLNF

Ligand information

• Ligand ID: G04
• InChI: InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1
• InChIKey: YOBNNQXGIZIFRK-ZXOGEQNHSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCC(OC)C23)Cc4ccccc4
  CACTVS 3.370: CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
  OpenEye OEToolkits 1.7.0: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC
  OpenEye OEToolkits 1.7.0: CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.370: CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
• Formula: C29 H40 N2 O9 S
• Name: (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
• ChEMBL: CHEMBL3577576
• ZINC: ZINC000098208913
• PDB chain: 7myp Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7myp Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 .
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): D25 A28 D30 V48 P81 S82 I84
• Binding residue (residue number reindexed from 1): D25 A28 D30 V48 P81 S82 I84
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7myp, PDBe:7myp, PDBj:7myp
• PDBsum: 7myp
• PubMed: 34111669
• UniProt: I7BFC3