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BioLiP

Structure of PDB 5oss Chain B Binding Site BS01

Receptor Information
>5oss Chain B (length=443) Species: 243274 (Thermotoga maritima MSB8) [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
NFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE
Ligand information
Ligand IDAEZ
InChIInChI=1S/C8H12N2O4/c11-1-3-4-5(10-2-9-4)7(13)8(14)6(3)12/h2-3,6-8,11-14H,1H2,(H,9,10)/t3-,6+,7-,8-/m0/s1
InChIKeyMTUBISADCTVQLI-FBXHKNTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)C(C(C(C2CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)c2nc[nH]c12
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc[nH]c12
FormulaC8 H12 N2 O4
Name(4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol
ChEMBL
DrugBank
ZINC
PDB chain5oss Chain B Residue 505 [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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PDB5oss Gluco-1 H-imidazole: A New Class of Azole-Type beta-Glucosidase Inhibitor.
Resolution1.7 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 Y293 E349 W396 E403 W404 F412
Annotation score1
Binding affinityMOAD: Kd=28.3uM
PDBbind-CN: -logKd/Ki=4.55,Kd=28.3uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5oss, PDBe:5oss, PDBj:5oss
PDBsum5oss
PubMed29601200
UniProtQ08638|BGLA_THEMA Beta-glucosidase A (Gene Name=bglA)

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