Structure of PDB 4y5g Chain A Binding Site BS01

Receptor Information
>4y5g 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 ID47U
InChIInChI=1S/C13H16N4O/c1-9-11(10(2)17(3)16-9)8-13(18)15-12-6-4-5-7-14-12/h4-7H,8H2,1-3H3,(H,14,15,18)
InChIKeyOGOQOFZVILXVSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2
CACTVS 3.385Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C
ACDLabs 12.01O=C(Nc1ncccc1)Cc2c(n(nc2C)C)C
FormulaC13 H16 N4 O
NameN-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain4y5g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y5g A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		Y79 G80 D81 L125 G221 T222
Binding residue
(residue number reindexed from 1)		Y79 G80 D81 L125 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:4y5g, PDBe:4y5g, PDBj:4y5g
PDBsum4y5g
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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