Structure of PDB 4y3t Chain A Binding Site BS02

Receptor Information
>4y3t 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 ID46H
InChIInChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m0/s1
InChIKeyOSZRYTYCKGZYLB-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C([C@H]1CCCNC1)N2CCCCC2
OpenEye OEToolkits 1.9.2C1CCN(CC1)C(=O)C2CCCNC2
OpenEye OEToolkits 1.9.2C1CCN(CC1)C(=O)[C@H]2CCCNC2
CACTVS 3.385O=C([CH]1CCCNC1)N2CCCCC2
ACDLabs 12.01O=C(N1CCCCC1)C2CCCNC2
FormulaC11 H20 N2 O
Name(3S)-piperidin-3-yl(piperidin-1-yl)methanone
ChEMBL
DrugBank
ZINCZINC000004287438
PDB chain4y3t Chain A Residue 417 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y3t A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		D81 I304
Binding residue
(residue number reindexed from 1)		D81 I304
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:4y3t, PDBe:4y3t, PDBj:4y3t
PDBsum4y3t
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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