Structure of PDB 2cet Chain A Binding Site BS01

Receptor Information
>2cet Chain A (length=435) 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
RAVKVFRETVKDGKIGIVFNNGYFEPASERAVRFMHQFNNYPLFLNPIYR
GDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKV
SFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV
SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGY
SKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE
Ligand information
Ligand IDPGI
InChIInChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2/p+1/t12-,13-,14+,15-/m1/s1
InChIKeyMLRMIFDEZCZOAE-APIJFGDWSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c[n+]3c([nH]2)C(C(C(C3CO)O)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CCc3ccccc3)c[n+]12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c[n+]3c([nH]2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]12
ACDLabs 10.04OCC2[n+]1cc(nc1C(O)C(O)C2O)CCc3ccccc3
FormulaC16 H21 N2 O4
Name(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
ChEMBL
DrugBank
ZINCZINC000103553232
PDB chain2cet Chain A Residue 1447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2cet Structural, Kinetic, and Thermodynamic Analysis of Glucoimidazole-Derived Glycosidase Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q20 H121 E166 Y295 E351 W398 E405 W406 F414
Binding residue
(residue number reindexed from 1)		Q18 H119 E164 Y288 E341 W388 E395 W396 F404
Annotation score1
Binding affinityMOAD: Kd=9.6nM
PDBbind-CN: -logKd/Ki=8.02,Kd=9.6nM
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 N286 Y288 E341
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cet, PDBe:2cet, PDBj:2cet
PDBsum2cet
PubMed17002288
UniProtQ08638|BGLA_THEMA Beta-glucosidase A (Gene Name=bglA)

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