Structure of PDB 8q0x Chain A Binding Site BS01

Receptor Information

>8q0x Chain A (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: IL4
• InChI: InChI=1S/C21H24F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h4-7,11,15,25,30H,3,8-10,12H2,1-2H3/t15-,20-/m1/s1
• InChIKey: GATZKCQZHKVASP-FOIQADDNSA-N
• SMILES:
  CACTVS 3.385: CCCN(C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CCCN(C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O
  OpenEye OEToolkits 2.0.7: CCCN(C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O
  CACTVS 3.385: CCCN(C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
• Formula: C21 H24 F3 N5 O2 S
• Name: (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• PDB chain: 8q0x Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q0x 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 D219 G221 T222
• Binding residue (residue number reindexed from 1): D35 G37 Y79 G80 D81 S83 S115 F116 D219 G221 T222
• Annotation score: 1

External links

• PDB: RCSB:8q0x, PDBe:8q0x, PDBj:8q0x
• PDBsum: 8q0x
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)