Structure of PDB 5sas Chain A Binding Site BS03

Receptor Information
>5sas 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 IDZSS
InChIInChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1
InChIKeyLMPMLIXDHLWEBJ-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](SC(N)=N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\S[C@H](C)c1ccc(cc1)Cl
ACDLabs 12.01Clc1ccc(cc1)C(C)SC(=N)N
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Cl)SC(=N)N
CACTVS 3.385C[C@@H](SC(N)=N)c1ccc(Cl)cc1
FormulaC9 H11 Cl N2 S
Name(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate
ChEMBL
DrugBank
ZINCZINC000073658678
PDB chain5sas Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sas Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		D33 D81 F116 D119 I122 G221
Binding residue
(residue number reindexed from 1)		D33 D81 F116 D119 I122 G221
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.23.22: endothiapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5sas, PDBe:5sas, PDBj:5sas
PDBsum5sas
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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