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Structure of PDB 4y3w Chain A Binding Site BS01

Receptor Information
>4y3w 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 ID46Q
InChIInChI=1S/C9H20N2O/c1-3-9(2,8-10)11-4-6-12-7-5-11/h3-8,10H2,1-2H3/t9-/m1/s1
InChIKeyRNGALZNABGSEIF-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C](C)(CN)N1CCOCC1
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC[C@](C)(CN)N1CCOCC1
OpenEye OEToolkits 1.9.2CCC(C)(CN)N1CCOCC1
ACDLabs 12.01O1CCN(C(CN)(C)CC)CC1
FormulaC9 H20 N2 O
Name(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
ChEMBL
DrugBank
ZINCZINC000019413947
PDB chain4y3w 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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PDB4y3w A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		A16 S115 D119
Binding residue
(residue number reindexed from 1)		A16 S115 D119
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:4y3w, PDBe:4y3w, PDBj:4y3w
PDBsum4y3w
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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