Structure of PDB 8q4b Chain A Binding Site BS01

Receptor Information

>8q4b Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: JCI
• InChI: InChI=1S/C19H18N6O4S/c1-3-24(2)9-16-21-15(10-30-16)19(26)8-13(20-11-19)18-22-17(23-29-18)12-6-4-5-7-14(12)25(27)28/h1,4-7,10,13,20,26H,8-9,11H2,2H3/t13-,19-/m1/s1
• InChIKey: MEVOALTZQOOEHC-BFUOFWGJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N(=O)=O)O)C#C
  CACTVS 3.385: CN(Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C
  OpenEye OEToolkits 2.0.7: CN(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N(=O)=O)O)C#C
  CACTVS 3.385: CN(Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C
• Formula: C19 H18 N6 O4 S
• Name: (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• PDB chain: 8q4b Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q4b Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.28 Å
• Binding residue (original residue number in PDB): D35 G37 Y79 G80 F116 D119 F194 D219 G221
• Binding residue (residue number reindexed from 1): D35 G37 Y79 G80 F116 D119 F194 D219 G221
• Annotation score: 1

External links

• PDB: RCSB:8q4b, PDBe:8q4b, PDBj:8q4b
• PDBsum: 8q4b
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)