Structure of PDB 7lpq Chain B Binding Site BS01

Receptor Information
>7lpq Chain B (length=728) 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
CSMNACDGPNCLNYAIWNYVPDNVHEWGDNWNGEDLSLWSVDDKEQPSPS
VIDSGDFSPTLILDGSRAVAAFCRPYPVATVGIPERIDFDITSTKFKYAV
RVRADDIANEQVYTEIYLPFVHYAASLNASQLSLDVTIVASHGRVEIQGQ
TLRWWYPVPGTGEEVYTIEVQRNGGALR
Ligand information
Ligand IDYAJ
InChIInChI=1S/C16H21N3O4/c1-19-7-11(6-12(19)8-20)17-15(21)5-10-2-3-14-13(4-10)18-16(22)9-23-14/h2-4,11-12,20H,5-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1
InChIKeyGLBAXWCHBKFKRM-NEPJUHHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2
CACTVS 3.385CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2
OpenEye OEToolkits 2.0.7CN1CC(CC1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3
OpenEye OEToolkits 2.0.7CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3
FormulaC16 H21 N3 O4
Name~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000065381241
PDB chain7lpq Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lpq Structure and inhibition of Cryptococcus neoformans sterylglucosidase to develop antifungal agents.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		W198 E270 V430 H451 F452 Y453 W570 E587 L589
Binding residue
(residue number reindexed from 1)		W195 E267 V427 H448 F449 Y450 W567 E584 L586
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:7lpq, PDBe:7lpq, PDBj:7lpq
PDBsum7lpq
PubMed34620873
UniProtJ9W473

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