Structure of PDB 6dux Chain B Binding Site BS01

Receptor Information
>6dux Chain B (length=431) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKFSVVIAGGGSTFTPGIVLMLLANQDRFPLRSLKFYDNDGARQETIAE
ACKVILKEQAPEIEFSYTTDPQAAFTDVDFVMAHIRVGKYPMREQDEKIP
LRHGVLGQETCGPGGIAYGMRSIGGVLELVDYMEKYSPNAWMLNYSNPAA
IVAEATRRLRPNAKILNICDMPIGIEGRMAQIVGLKDRKQMRVRYYGLNH
FGWWTSIEDLDGNDLMPKLREYVAKYGYVPPSNDTFAKAKDVQALDPQTM
PNTYLKYYLFPDYVVAHSNPERTRANEVMDHREKNVFSACRAIIAAGKST
AGDLEIDEHASYIVDLATAIAFNTQERMLLIVPNNGAIHNFDADAMVEIP
CLVGHNGPEPLTVGDIPHFQKGLMSQQVAVEKLVVDAWEQRSYHKLWQAI
TLSKTVPSASVAKAILDDLIAANKDYWPELH
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6dux Chain B Residue 501 [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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PDB6dux A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G12 S13 F15 D39 N40 R44 H84 I85 R86 V87 E109 Y118 N147
Binding residue
(residue number reindexed from 1)		G12 S13 F15 D39 N40 R44 H84 I85 R86 V87 E109 Y118 N147
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.122: maltose-6'-phosphate glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
GO:0050081 maltose-6'-phosphate glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005985 sucrose metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6dux, PDBe:6dux, PDBj:6dux
PDBsum6dux
PubMed36695589
UniProtQ9AGA6|AGLB_KLEPN 6-phospho-alpha-glucosidase (Gene Name=aglB)

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