Structure of PDB 5dq2 Chain A Binding Site BS01

Receptor Information
>5dq2 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 ID5HO
InChIInChI=1S/C11H12ClN3O2/c12-8-3-4-9(13-7-8)14-10(16)11(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14,16)
InChIKeyLBTQVDWFWLGFOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(NC(=O)C(=O)N2CCCC2)nc1
OpenEye OEToolkits 1.9.2c1cc(ncc1Cl)NC(=O)C(=O)N2CCCC2
ACDLabs 12.01c1(ccc(nc1)NC(C(N2CCCC2)=O)=O)Cl
FormulaC11 H12 Cl N3 O2
NameN-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000009302927
PDB chain5dq2 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dq2 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.514 Å
Binding residue
(original residue number in PDB)		G80 D81 L125 G221 T222 Y226
Binding residue
(residue number reindexed from 1)		G80 D81 L125 G221 T222 Y226
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:5dq2, PDBe:5dq2, PDBj:5dq2
PDBsum5dq2
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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