Structure of PDB 5og7 Chain A Binding Site BS01

Receptor Information
>5og7 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 IDFLK
InChIInChI=1S/C6H11ClN4O/c7-2-1-5(12)10-11-6-8-3-4-9-6/h1-4H2,(H,10,12)(H2,8,9,11)/p+1
InChIKeyKIPZHINDKFZDKZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C[NH+]=C(N1)NNC(=O)CCCl
CACTVS 3.385ClCCC(=O)NNC1=[NH+]CCN1
FormulaC6 H12 Cl N4 O
Name3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide
ChEMBL
DrugBank
ZINC
PDB chain5og7 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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PDB5og7 Endothiapepsin in complex with hydrazide fragment
Resolution1.823 Å
Binding residue
(original residue number in PDB)		D35 Y79 G80 D81 L125 D219 G221
Binding residue
(residue number reindexed from 1)		D35 Y79 G80 D81 L125 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:5og7, PDBe:5og7, PDBj:5og7
PDBsum5og7
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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