Structure of PDB 8q0z Chain A Binding Site BS01

Receptor Information

>8q0z Chain A (length=330) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

Ligand ID

IKW

InChI

InChI=1S/C20H21N5O2S/c1-3-9-25(2)11-17-22-16(12-28-17)20(26)10-15(21-13-20)19-23-18(24-27-19)14-7-5-4-6-8-14/h1,4-8,12,15,21,26H,9-11,13H2,2H3/t15-,20-/m1/s1

InChIKey

YNJJQTQJDFKSCR-FOIQADDNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4)O
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4

Formula

C20 H21 N5 O2 S

Name

(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

ChEMBL

DrugBank

ZINC

PDB chain

8q0z Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8q0z Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
Resolution	1.21 Å
Binding residue (original residue number in PDB)	D35 G37 Y79 G80 S83 F116 F194 D219 G221 T222 I300
Binding residue (residue number reindexed from 1)	D35 G37 Y79 G80 S83 F116 F194 D219 G221 T222 I300
Annotation score	1

External links

PDB	RCSB:8q0z, PDBe:8q0z, PDBj:8q0z
PDBsum	8q0z
PubMed
UniProt	P11838\|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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