Structure of PDB 5ost Chain A Binding Site BS02

Receptor Information
>5ost Chain A (length=762) Species: 858215 (Thermoanaerobacterium xylanolyticum LX-11) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGAGTIG
RTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYAGEPG
YLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIPYNYK
ETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGNFNKI
IKDKSKDSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVTT
GDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVPF
ALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKMI
DDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGERTNNMFGL
LECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEFK
VGSNGAMAVKKVQGMIPHDLGSSYALPWIKINAYDWQNPNIWKDLNSKYV
LLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIPD
QTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIAQ
QNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDHV
QKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYAL
ASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRASM
YMRPLSIWSMEV
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 chain5ost Chain A Residue 915 [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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PDB5ost Gluco-1 H-imidazole: A New Class of Azole-Type beta-Glucosidase Inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E441 Y445 D452 H507 Y523 T591 D593 E777 R786
Binding residue
(residue number reindexed from 1)		E402 Y406 D413 H468 Y484 T552 D554 E738 R747
Annotation score1
Binding affinityMOAD: Kd=27.3uM
PDBbind-CN: -logKd/Ki=4.56,Kd=27.3uM
Enzymatic activity
Enzyme Commision number 3.2.1.45: glucosylceramidase.
Gene Ontology
Molecular Function
GO:0004348 glucosylceramidase activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006680 glucosylceramide catabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ost, PDBe:5ost, PDBj:5ost
PDBsum5ost
PubMed29601200
UniProtF6BL85

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