Structure of PDB 7lpp Chain A Binding Site BS01

Receptor Information
>7lpp Chain A (length=732) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPEVSPVTGNPVSPHYIHSSTLHFQDVNGRSLVLRGVNLSGSAKHPNNQP
SHIREGFWETAEAGKGDFINKPLNLDDGSADLHLARLKAWGYNLLRYVFT
WESLEHAGPKEYDYAYMDYIIAVLRKCKEWGFRVFMDPHQDVWSRFTGGS
GAPLWTLYACGIDPYHLTATAAAYLHCEWPSAESPKPQDFPAMIWGTNYT
HLANQTIWTFFFAGKTYAPKCIIDGKNIQDFLQDHFIDAVGELAKRIAEE
AGDLLDECVIGWDSINEPGEGLIGCKDLAVIPAEQQLKKGPSPTPIEGMR
LGMGEAQDVQAWNFGPMGPYRGSRQTIDPKGVKLWLSKEDDVKRGSGKWG
WTRGKEWALGTCIWAHHGVWEIATSTLLRPDYFSTLPTNPGHQVDFVDDF
WALHWLAYSSRIRLHHPESIHFIQAPVLRQPPKLPESFLKGRACSSPHFY
DGLTLMTKHWNWFNADAIGVIRKKYWSIVQAVRIGEGPIRKMIQGELAVL
KQDTIDILGNYPTLVGEIGIPYDMDDKKAYGYVDGGRGEGDYSSQQKAMD
CSMNACDGPNCLNYAIWNYVPDNVHEWGDNWNGEDLSLWSVDDKEPSPSV
IDSGDFSPTLILDGSRAVAAFCRPYPVATVGIPERIDFDITSTKFKYAVR
VRADDIANEQVYTEIYLPFVHYAASLNASYSSFAQLSLDVTIVASHGRVE
IQGQTLRWWYPVPGTGEEVYTIEVQRNGGALR
Ligand information
Ligand IDYAG
InChIInChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3
InChIKeyFXCZNKJONOHACS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O
FormulaC17 H22 N2 O3 S
Name4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol
ChEMBL
DrugBank
ZINCZINC000067713411
PDB chain7lpp Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lpp Structure and inhibition of Cryptococcus neoformans sterylglucosidase to develop antifungal agents.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		W198 E270 V430 L431 F452 Y453 G455 W570 E587
Binding residue
(residue number reindexed from 1)		W195 E267 V427 L428 F449 Y450 G452 W567 E584
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0050295 steryl-beta-glucosidase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0016042 lipid catabolic process
GO:1901136 carbohydrate derivative catabolic process
GO:1904462 ergosteryl 3-beta-D-glucoside catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7lpp, PDBe:7lpp, PDBj:7lpp
PDBsum7lpp
PubMed34620873
UniProtJ9W473

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