Structure of PDB 5dq4 Chain A Binding Site BS01

Receptor Information
>5dq4 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 ID5HQ
InChIInChI=1S/C10H10N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H,6,11H2
InChIKeyWEPDEUMTQHBFOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c1occc1)ncc(CN)cc2
CACTVS 3.385NCc1ccc(nc1)c2occc2
OpenEye OEToolkits 1.9.2c1cc(oc1)c2ccc(cn2)CN
FormulaC10 H10 N2 O
Name1-[6-(furan-2-yl)pyridin-3-yl]methanamine
ChEMBL
DrugBank
ZINCZINC000012370509
PDB chain5dq4 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dq4 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		D33 D81 S115 F116 D119 G221
Binding residue
(residue number reindexed from 1)		D33 D81 S115 F116 D119 G221
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:5dq4, PDBe:5dq4, PDBj:5dq4
PDBsum5dq4
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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