Structure of PDB 6t13 Chain A Binding Site BS01

Receptor Information
>6t13 Chain A (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 D 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)		P245 F246 Q284 Y313 L314 S345 N396
Binding residue
(residue number reindexed from 1)		P245 F246 Q284 Y313 L314 S345 N396
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
View graph for
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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