Structure of PDB 8q12 Chain A Binding Site BS02

Receptor Information

>8q12 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

IKN

InChI

InChI=1S/C20H22N6O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-6-4-5-7-14(13)21/h1,4-7,11,15,22,27H,8-10,12,21H2,2H3/t15-,20-/m1/s1

InChIKey

KFCHSFALIDSDNT-FOIQADDNSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4N
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N)O
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N)O
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4N

Formula

C20 H22 N6 O2 S

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

8q12 Chain A Residue 413 [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	8q12 Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
Resolution	1.17 Å
Binding residue (original residue number in PDB)	G80 D81 T222
Binding residue (residue number reindexed from 1)	G80 D81 T222
Annotation score	1

External links

PDB	RCSB:8q12, PDBe:8q12, PDBj:8q12
PDBsum	8q12
PubMed
UniProt	P11838\|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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