Structure of PDB 8q0y Chain A Binding Site BS01

Receptor Information

>8q0y Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IJ9
• InChI: InChI=1S/C20H20BrN5O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-4-6-14(21)7-5-13/h1,4-7,11,15,22,27H,8-10,12H2,2H3/t15-,20-/m1/s1
• InChIKey: JXDHMKNOEOYBOX-FOIQADDNSA-N
• SMILES:
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(Br)cc4
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)Br)O
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)Br)O
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(Br)cc4
• Formula: C20 H20 Br N5 O2 S
• Name: (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
• PDB chain: 8q0y Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q0y Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.23 Å
• Binding residue (original residue number in PDB): D35 G37 Y79 G80 D81 S83 S115 F116 F194 D219 G221 T222 I300
• Binding residue (residue number reindexed from 1): D35 G37 Y79 G80 D81 S83 S115 F116 F194 D219 G221 T222 I300
• Annotation score: 1

External links

• PDB: RCSB:8q0y, PDBe:8q0y, PDBj:8q0y
• PDBsum: 8q0y
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)