Structure of PDB 4y39 Chain A Binding Site BS01

Receptor Information
>4y39 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 ID45M
InChIInChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)
InChIKeyQKAHAXIACNFPOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NNC2=NCCC2)Br
ACDLabs 12.01O=C(NNC1=NCCC1)c2ccc(Br)cc2
CACTVS 3.385Brc1ccc(cc1)C(=O)NNC2=NCCC2
FormulaC11 H12 Br N3 O
Name4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
ChEMBLCHEMBL1373440
DrugBank
ZINCZINC000004070898
PDB chain4y39 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y39 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D35 Y79 G80 D81 F194 D219 G221
Binding residue
(residue number reindexed from 1)		D35 Y79 G80 D81 F194 D219 G221
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:4y39, PDBe:4y39, PDBj:4y39
PDBsum4y39
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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