Structure of PDB 9fvo Chain A Binding Site BS01

Receptor Information

>9fvo Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

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: 9fvo Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fvo The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D35 G37 I77 Y79 G80 D81 F194 D219 G221 T222 T223
• Binding residue (residue number reindexed from 1): D35 G37 I77 Y79 G80 D81 F194 D219 G221 T222 T223
• Annotation score: 1

External links

• PDB: RCSB:9fvo, PDBe:9fvo, PDBj:9fvo
• PDBsum: 9fvo
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)