Structure of PDB 4y3l Chain A Binding Site BS01

Receptor Information
>4y3l 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 IDTP5
InChIInChI=1S/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)
InChIKeyJKCKRNYECSTMLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccsc1)/N
ACDLabs 10.04[N@H]=C(N)c1ccsc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccsc1)N
CACTVS 3.341NC(=N)c1cscc1
FormulaC5 H6 N2 S
NameTHIOPHENE-3-CARBOXIMIDAMIDE
ChEMBL
DrugBank
ZINCZINC000000161834
PDB chain4y3l Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y3l A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		D81 S83 S115 F116
Binding residue
(residue number reindexed from 1)		D81 S83 S115 F116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 Y79 D219 T222
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 Y79 D219 T222
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:4y3l, PDBe:4y3l, PDBj:4y3l
PDBsum4y3l
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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