Structure of PDB 8q10 Chain A Binding Site BS01

Receptor Information

>8q10 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IJY
• InChI: InChI=1S/C17H15F3N4O3S/c18-17(19,20)10-3-1-9(2-4-10)14-23-15(27-24-14)11-5-16(26,8-21-11)12-7-28-13(6-25)22-12/h1-4,7,11,21,25-26H,5-6,8H2/t11-,16-/m1/s1
• InChIKey: CNTLIYFLZNNGNX-BDJLRTHQSA-N
• SMILES:
  CACTVS 3.385: OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1cc(ccc1c2nc(on2)[C@H]3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1cc(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C(F)(F)F
  CACTVS 3.385: OCc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
• Formula: C17 H15 F3 N4 O3 S
• Name: (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• PDB chain: 8q10 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q10 Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.27 Å
• Binding residue (original residue number in PDB): D35 G37 Y79 G80 D81 S83 S115 F116 F194 D219 G221 T222
• Binding residue (residue number reindexed from 1): D35 G37 Y79 G80 D81 S83 S115 F116 F194 D219 G221 T222
• Annotation score: 1

External links

• PDB: RCSB:8q10, PDBe:8q10, PDBj:8q10
• PDBsum: 8q10
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)