Structure of PDB 6gwf Chain A Binding Site BS02

Receptor Information
>6gwf Chain A (length=535) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMASMEIFGKTFREGRFVLKEKNFTVEFAVEKIHLGWKISGRVK
GSPGRLEVLRTKAPEKVLVNNWQSWGPCRVVDAFSFKPPEIDPNWRYTAS
VVPDVLERNLQSDYFVAEEGKVYGFLSSKIAHPFFAVEDGELVAYLEYFD
VEFDDFVPLEPLVVLEDPNTPLLLEKYAELVGMENNARVPKHTPTGWCSW
YHYFLDLTWEETLKNLKLAKNFPFEVFQIDDAYEKDIGDWLVTRGDFPSV
EEMAKVIAENGFIPGIWTAPFSVSETSDVFNEHPDWVVKENGEPKMAYRN
WNKKIYALDLSKDEVLNWLFDLFSSLRKMGYRYFKIDFLFAGAVPGERKK
NITPIQAFRKGIETIRKAVGEDSFILGCGSPLLPAVGCVDGMRIGPATAP
FWGEHIEDNGAPAARWALRNAITRYFMHDRFWLNDPDCLILREEKTDLTQ
KEKELYSYTCGVLDNMIIESDDLSLVRDHGKKVLKETLELLGGRPRVQNI
MSEDLRYEIVSSGTLSGNVKIVVDLNSREYHLEKE
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain6gwf Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gwf Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D419 D454
Binding residue
(residue number reindexed from 1)		D429 D464
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.22: alpha-galactosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004557 alpha-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016139 glycoside catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gwf, PDBe:6gwf, PDBj:6gwf
PDBsum6gwf
PubMed30104598
UniProtG4FEF4|AGAL_THEMA Alpha-galactosidase (Gene Name=galA)

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