Structure of PDB 5t8h Chain A Binding Site BS01

Receptor Information

>5t8h Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMVGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPINIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: 478
• InChI: InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
• InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
• SMILES:
  CACTVS 3.370: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
  ACDLabs 12.01: O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
  OpenEye OEToolkits 1.7.0: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
  OpenEye OEToolkits 1.7.0: CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
  CACTVS 3.370: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
• Formula: C25 H35 N3 O6 S
• Name: {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
  Amprenavir
• ChEMBL: CHEMBL116
• DrugBank: DB00701
• ZINC: ZINC000003809192
• PDB chain: 5t8h Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5t8h Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 I32 G48 G49 I50 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 I32 G48 G49 I50 I84
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5t8h, PDBe:5t8h, PDBj:5t8h
• PDBsum: 5t8h
• PubMed: 28195728
• UniProt: Q7SSI0