Structure of PDB 8q14 Chain A Binding Site BS01

Receptor Information

>8q14 Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IJS
• InChI: InChI=1S/C21H19F3N6O4S/c1-3-6-29(2)9-17-26-16(10-35-17)20(31)8-14(25-11-20)19-27-18(28-34-19)13-5-4-12(21(22,23)24)7-15(13)30(32)33/h1,4-5,7,10,14,25,31H,6,8-9,11H2,2H3/t14-,20-/m1/s1
• InChIKey: COBDFCAWUNRFOD-JLTOFOAXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F
  CACTVS 3.385: CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O
• Formula: C21 H19 F3 N6 O4 S
• Name: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• PDB chain: 8q14 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q14 Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
• Resolution: 1.13 Å
• Binding residue (original residue number in PDB): D35 G37 Y79 G80 D81 S115 F116 F194 D219 G221 I300
• Binding residue (residue number reindexed from 1): D35 G37 Y79 G80 D81 S115 F116 F194 D219 G221 I300
• Annotation score: 1

External links

• PDB: RCSB:8q14, PDBe:8q14, PDBj:8q14
• PDBsum: 8q14
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)