Structure of PDB 5ost Chain A Binding Site BS01

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5ost Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D575 D577 D579 I581 D583
Binding residue
(residue number reindexed from 1)		D536 D538 D540 I542 D544
Annotation score1
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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