Structure of PDB 8q13 Chain A Binding Site BS01

Receptor Information

>8q13 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IK5
• InChI: InChI=1S/C21H21F3N6O2S/c1-3-6-30(2)9-17-27-16(10-33-17)20(31)8-15(26-11-20)19-28-18(29-32-19)13-5-4-12(7-14(13)25)21(22,23)24/h1,4-5,7,10,15,26,31H,6,8-9,11,25H2,2H3/t15-,20-/m1/s1
• InChIKey: SGWUDBLAHJGXJU-FOIQADDNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4N)C(F)(F)F)O
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4N)C(F)(F)F)O
• Formula: C21 H21 F3 N6 O2 S
• Name: (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
• PDB chain: 8q13 Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q13 Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.26 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:8q13, PDBe:8q13, PDBj:8q13
• PDBsum: 8q13
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)