Structure of PDB 6qwi Chain A Binding Site BS01

Receptor Information
>6qwi Chain A (length=448) Species: 1406 (Paenibacillus polymyxa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTIFQFPQDFMWGTATAAYQIEGAYQEDGRGLSIWDTFAHTPGKVFNGDN
GNVACDSYHRYEEDIRLMKELGIRTYRFSVSWPRIFPNGDGEVNQKGLDY
YHRVVDLLNDNGIEPFCTLYHWDLPQALQDAGGWGNRRTIQAFVQFAETM
FREFHGKIQHWLTFNEPWCIAFLSNMLGVHAPGLTNLQTAIDVGHHLLVA
HGLSVRRFRELGTSGQIGIAPNVSWAVPYSTSEEDKAACARTISLHSDWF
LQPIYQGSYPQFLVDWFAEQGATVPIQDGDMDIIGEPIDMIGINYYSMSV
NRFNPEAGFLQSEEINMGLPVTDIGWPVESRGLYEVLHYLQKYGNIDIYI
TENGACINDEVVNGKVQDDRRISYMQQHLVQVHRAIHDGLHVKGYMAWSL
LDNFEWAEGYSMRFGIIHVDFRTQVRTPKESYYWYRKVVGNNWLETRR
Ligand information
Ligand IDJJW
InChIInChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1
InChIKeyNXQXJVDZMOHAEW-BBWFWOEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O
CACTVS 3.385CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
CACTVS 3.385CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2
OpenEye OEToolkits 2.0.7CCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O
FormulaC17 H24 N4 O4
Name(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain6qwi Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qwi Structural basis of the inhibition of GH1 beta-glucosidases by multivalent pyrrolidine iminosugars.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		Q20 H121 W122 E166 L173 W326 E352 W398 E405 W406
Binding residue
(residue number reindexed from 1)		Q20 H121 W122 E166 L173 W326 E352 W398 E405 W406
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.29,Ki=51uM
Enzymatic activity
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
GO:0030245 cellulose catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qwi, PDBe:6qwi, PDBj:6qwi
PDBsum6qwi
PubMed31226649
UniProtP22073|BGLA_PAEPO Beta-glucosidase A (Gene Name=bglA)

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