Structure of PDB 2v00 Chain A Binding Site BS01

Receptor Information
>2v00 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 IDV15
InChIInChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
InChIKeyCNBSPUGFNQVSJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C=C(N=C(N)N1)CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC2=CC(=O)NC(=N2)N
CACTVS 3.341NC1=NC(=CC(=O)N1)CCc2ccccc2
FormulaC12 H13 N3 O
Name2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
ChEMBLCHEMBL235821
DrugBank
ZINC
PDB chain2v00 Chain A Residue 1336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2v00 Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D33 D35 Y79 D81 F116 D219 G221
Binding residue
(residue number reindexed from 1)		D33 D35 Y79 D81 F116 D219 G221
Annotation score1
Binding affinityMOAD: Kd=0.22mM
PDBbind-CN: -logKd/Ki=3.66,Kd=0.22mM
BindingDB: Kd=220000nM
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:2v00, PDBe:2v00, PDBj:2v00
PDBsum2v00
PubMed17985861
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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