Structure of PDB 8q0z Chain A Binding Site BS02

Receptor Information

>8q0z Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IKW
• InChI: InChI=1S/C20H21N5O2S/c1-3-9-25(2)11-17-22-16(12-28-17)20(26)10-15(21-13-20)19-23-18(24-27-19)14-7-5-4-6-8-14/h1,4-8,12,15,21,26H,9-11,13H2,2H3/t15-,20-/m1/s1
• InChIKey: YNJJQTQJDFKSCR-FOIQADDNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4)O
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4
• Formula: C20 H21 N5 O2 S
• Name: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
• PDB chain: 8q0z Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q0z Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.21 Å
• Binding residue (original residue number in PDB): D15 G80 T222 T223 Y226 P282 F291
• Binding residue (residue number reindexed from 1): D15 G80 T222 T223 Y226 P282 F291
• Annotation score: 1

External links

• PDB: RCSB:8q0z, PDBe:8q0z, PDBj:8q0z
• PDBsum: 8q0z
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)