Structure of PDB 6t13 Chain C Binding Site BS01

Receptor Information
>6t13 Chain C (length=497) 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
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ
Ligand information
Ligand IDM7H
InChIInChI=1S/C21H24N4O2/c1-14(26)25-10-8-16(9-11-25)20-12-18-21(24(20)2)22-13-19(23-18)15-4-6-17(27-3)7-5-15/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyHEAGFUMRBLFGAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n3)c4ccc(cc4)OC
FormulaC21 H24 N4 O2
Name1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone
ChEMBL
DrugBank
ZINC
PDB chain6t13 Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t13 Novel beta-Glucocerebrosidase Activators That Bind to a New Pocket at a Dimer Interface and Induce Dimerization.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S345 W348 E349
Binding residue
(residue number reindexed from 1)		S345 W348 E349
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
3.2.1.-
3.2.1.45: glucosylceramidase.
3.2.1.46: galactosylceramidase.
Gene Ontology
Molecular Function
GO:0004348 glucosylceramidase activity
Biological Process
GO:0006665 sphingolipid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6t13, PDBe:6t13, PDBj:6t13
PDBsum6t13
PubMed33238058
UniProtP04062|GBA1_HUMAN Lysosomal acid glucosylceramidase (Gene Name=GBA1)

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