Structure of PDB 9fal Chain A Binding Site BS02

Receptor Information
>9fal Chain A (length=498) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRME
LSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPA
QNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLP
EEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQ
PGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLG
FTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPE
AAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQ
SVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDS
PIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALM
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQH
Ligand information
Ligand IDBAQ
InChIInChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
InChIKeyHNJBEVLQSNELDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1CCCN1
ACDLabs 12.01O=C1NCCC1
OpenEye OEToolkits 1.7.6C1CC(=O)NC1
FormulaC4 H7 N O
Namepyrrolidin-2-one
ChEMBLCHEMBL276849
DrugBank
ZINCZINC000014684428
PDB chain9fal Chain A Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9fal Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		A477 N481 A485
Binding residue
(residue number reindexed from 1)		A438 N442 A446
Annotation score1
External links
PDB RCSB:9fal, PDBe:9fal, PDBj:9fal
PDBsum9fal
PubMed38932616
UniProtP04062|GBA1_HUMAN Lysosomal acid glucosylceramidase (Gene Name=GBA1)

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