Structure of PDB 1oif Chain A Binding Site BS01

Receptor Information
>1oif Chain A (length=444) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGD
VACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYN
RIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFE
NFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHA
RAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFL
NPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKF
DPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITEN
GAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLD
NFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLED
Ligand information
Ligand IDIFM
InChIInChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyQPYJXFZUIJOGNX-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1CNC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
ACDLabs 10.04OC1C(CO)CNCC1O
CACTVS 3.341OC[C@H]1CNC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1C(C(C(CN1)O)O)CO
FormulaC6 H13 N O3
Name5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
Afegostat;
isofagomine;
(3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
ChEMBLCHEMBL206468
DrugBankDB04545
ZINCZINC000003813668
PDB chain1oif Chain A Residue 1447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oif Iminosugar Glycosidase Inhibitors: Structural and Thermodynamic Dissection of the Binding of Isofagomine and 1-Deoxynojirimycin to Beta-Glucosidases
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Q20 E166 Y295 E351 W398 E405 W406 F414
Binding residue
(residue number reindexed from 1)		Q18 E164 Y293 E349 W396 E403 W404 F412
Annotation score1
Binding affinityMOAD: Ka=51450000M^-1
PDBbind-CN: -logKd/Ki=7.72,Kd=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) R77 H121 E166 V169 N293 Y295 E351
Catalytic site (residue number reindexed from 1) R75 H119 E164 V167 N291 Y293 E349
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:0030245 cellulose catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1oif, PDBe:1oif, PDBj:1oif
PDBsum1oif
PubMed14624580
UniProtQ08638|BGLA_THEMA Beta-glucosidase A (Gene Name=bglA)

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