Structure of PDB 5dr4 Chain A Binding Site BS01

Receptor Information
>5dr4 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 ID5GQ
InChIInChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1
InChIKeyZXHXLZFWEYQXTL-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CN2C[C@@H](O)CN=C2C=C1
CACTVS 3.385CC1=CN2C[CH](O)CN=C2C=C1
OpenEye OEToolkits 2.0.4CC1=CN2CC(CN=C2C=C1)O
FormulaC9 H12 N2 O
Name7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
ChEMBL
DrugBank
ZINCZINC000100441107
PDB chain5dr4 Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dr4 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D35 G37 Y79 D81 F116 L125 D219 G221
Binding residue
(residue number reindexed from 1)		D35 G37 Y79 D81 F116 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:5dr4, PDBe:5dr4, PDBj:5dr4
PDBsum5dr4
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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