Structure of PDB 5npf Chain A Binding Site BS01

Receptor Information
>5npf Chain A (length=763) Species: 29329 (Thermoanaerobacterium xylanolyticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGA
GTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYA
GEPGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIP
YNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGN
FNKIIKDKSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVT
TGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVP
FALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKM
IDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGERTNNMFG
LLECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEF
KVGSNGAMAVKKVQGMIPHDLGSSYALPWIKINAYDWQNPNIWKDLNSKY
VLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIP
DQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIA
QQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDH
VQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYA
LASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRAS
MYMRPLSIWSMEV
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 chain5npf Chain A Residue 914 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5npf 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		D575 D577 D579 I581 D583
Binding residue
(residue number reindexed from 1)		D537 D539 D541 I543 D545
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:5npf, PDBe:5npf, PDBj:5npf
PDBsum5npf
PubMed28776021
UniProtF6BL85

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