Structure of PDB 4y4w Chain A Binding Site BS02

Receptor Information
>4y4w 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 ID46W
InChIInChI=1S/C7H15N3/c1-6-2-4-10(5-3-6)7(8)9/h6H,2-5H2,1H3,(H3,8,9)
InChIKeyNIWNTTFADJMCIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[N@H]=C(N)N1CCC(C)CC1
CACTVS 3.385CC1CCN(CC1)C(N)=N
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCC(CC1)C
OpenEye OEToolkits 1.9.2CC1CCN(CC1)C(=N)N
FormulaC7 H15 N3
Name4-methylpiperidine-1-carboximidamide
ChEMBL
DrugBank
ZINCZINC000004219215
PDB chain4y4w Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y4w A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.451 Å
Binding residue
(original residue number in PDB)		D33 Y79 G80 D81 G221
Binding residue
(residue number reindexed from 1)		D33 Y79 G80 D81 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:4y4w, PDBe:4y4w, PDBj:4y4w
PDBsum4y4w
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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