Structure of PDB 2j7b Chain B Binding Site BS01

Receptor Information
>2j7b Chain B (length=442) 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
DPDAAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENG
AAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDN
FEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE
Ligand information
Ligand IDNTZ
InChIInChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyUCJXQRFJERKPOZ-SQOUGZDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn12
ACDLabs 10.04n1nnn2c1C(O)C(O)C(O)C2CO
OpenEye OEToolkits 1.5.0C(C1C(C(C(c2n1nnn2)O)O)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12
FormulaC6 H10 N4 O4
NameNOJIRIMYCINE TETRAZOLE
ChEMBL
DrugBankDB02471
ZINCZINC000017193216
PDB chain2j7b 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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PDB2j7b Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Q20 H121 N165 E166 Y295 E351 W398 E405 W406 F414
Binding residue
(residue number reindexed from 1)		Q18 H119 N163 E164 Y293 E348 W395 E402 W403 F411
Annotation score1
Binding affinityMOAD: Kd=240nM
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 E348
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:2j7b, PDBe:2j7b, PDBj:2j7b
PDBsum2j7b
PubMed17279749
UniProtQ08638|BGLA_THEMA Beta-glucosidase A (Gene Name=bglA)

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