Structure of PDB 4y4t Chain A Binding Site BS01

Receptor Information
>4y4t 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 ID46X
InChIInChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)
InChIKeyRQDSNKYYHIZWJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c(N2CCCC2)c1C#N
ACDLabs 12.01N#Cc2c(N1CCCC1)nnc2N
OpenEye OEToolkits 1.9.2C1CCN(C1)c2c(c(n[nH]2)N)C#N
FormulaC8 H11 N5
Name3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
ChEMBLCHEMBL2393369
DrugBank
ZINCZINC000003888452
PDB chain4y4t Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y4t A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.301 Å
Binding residue
(original residue number in PDB)		D35 Y79 G80 D81 F116 L125 D219 G221 T222
Binding residue
(residue number reindexed from 1)		D35 Y79 G80 D81 F116 L125 D219 G221 T222
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:4y4t, PDBe:4y4t, PDBj:4y4t
PDBsum4y4t
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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