Structure of PDB 5dr8 Chain A Binding Site BS01

Receptor Information
>5dr8 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 ID5G1
InChIInChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
InChIKeyKPPNLSKVTKSSTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NNC(=O)c1ccccc1Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)NN)Cl
ACDLabs 12.01c1(ccccc1Cl)C(=O)NN
FormulaC7 H7 Cl N2 O
Name2-chlorobenzohydrazide
ChEMBLCHEMBL3237995
DrugBank
ZINCZINC000000152501
PDB chain5dr8 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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PDB5dr8 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)		D35 G37 G80 F194 D219
Binding residue
(residue number reindexed from 1)		D35 G37 G80 F194 D219
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:5dr8, PDBe:5dr8, PDBj:5dr8
PDBsum5dr8
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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