Structure of PDB 4do6 Chain B Binding Site BS02

Receptor Information
>4do6 Chain B (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDNGLLQTPPMGWLAWERFRCNINCDEDPKNCISEQLFMEMADRMAQDGW
RDMGYTYLNIDDCWIGGRDASGRLMPDPKRFPHGIPFLADYVHSLGLKLG
IYADMGNFTCMGYPGTTLDKVVQDAQTFAEWKVDMLKLDGCFSTPEERAQ
GYPKMAAALNATGRPIAFSCSWPAYEGGLPPRVQYSLLADICNLWRNYDD
IQDSWWSVLSILNWFVEHQDILQPVAGPGHWNDPDMLLIGNFGLSLEQSR
AQMALWTVLAAPLLMSTDLRTISAQNMDILQNPLMIKINQDPLGIQGRRI
HKEKSLIEVYMRPLSNKASALVFFSCRTDMPYRYHSSLGQLNFTGSVIYE
AQDVYSGDIISGLRDETNFTVIINPSGVVMWYLYPIKNLEMSQQHHHHHH
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain4do6 Chain B Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4do6 Pharmacological chaperones for human alpha-N-acetylgalactosaminidase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R344 T345 D346
Binding residue
(residue number reindexed from 1)		R327 T328 D329
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D156 D217
Catalytic site (residue number reindexed from 1) D139 D200
Enzyme Commision number 3.2.1.49: alpha-N-acetylgalactosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004557 alpha-galactosidase activity
GO:0008456 alpha-N-acetylgalactosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042803 protein homodimerization activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006629 lipid metabolic process
GO:0009311 oligosaccharide metabolic process
GO:0016052 carbohydrate catabolic process
GO:0016139 glycoside catabolic process
GO:0019377 glycolipid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4do6, PDBe:4do6, PDBj:4do6
PDBsum4do6
PubMed23045655
UniProtP17050|NAGAB_HUMAN Alpha-N-acetylgalactosaminidase (Gene Name=NAGA)

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