Structure of PDB 2j7c Chain B Binding Site BS01

Receptor Information
>2j7c Chain B (length=443) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTG
DVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFY
NRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLF
ENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAH
ARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLF
LNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVK
FDPDAAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITEN
GAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLD
NFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE
Ligand information
Ligand IDIDE
InChIInChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
InChIKeyADKWVGPRAQKVKB-YIYPIFLZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cn3c(n2)C(C(C(C3CO)O)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CNc3ccccc3)cn12
ACDLabs 10.04OC2c1nc(cn1C(C(O)C2O)CO)CNc3ccccc3
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12
FormulaC15 H19 N3 O4
Name(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
ChEMBL
DrugBankDB04712
ZINCZINC000012504476
PDB chain2j7c Chain B Residue 1446 [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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PDB2j7c Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Q20 H121 E166 N222 Y295 E351 W398 E405 W406 F414
Binding residue
(residue number reindexed from 1)		Q19 H120 E165 N221 Y294 E349 W396 E403 W404 F412
Annotation score1
Binding affinityMOAD: Ki=10.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) R77 H121 E166 V169 N293 Y295 E351
Catalytic site (residue number reindexed from 1) R76 H120 E165 V168 N292 Y294 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2j7c, PDBe:2j7c, PDBj:2j7c
PDBsum2j7c
PubMed17279749
UniProtQ08638|BGLA_THEMA Beta-glucosidase A (Gene Name=bglA)

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