Structure of PDB 5yaq Chain D Binding Site BS01

Receptor Information
>5yaq Chain D (length=362) Species: 1197861 (Paracoccus laeviglucosivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLAS
SFGFARGTADWREAVSDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEK
PMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRP
IHFRGMYDEDYMADWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARV
YAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYR
CRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFA
AFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGM
ATSAQTGQPVNF
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 chain5yaq Chain D Residue 401 [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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PDB5yaq Structural basis of L-glucose oxidation by scyllo-inositol dehydrogenase: Implications for a novel enzyme subfamily classification
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G16 F17 M18 D45 T82 T83 P84 N85 L87 H88 E105 K106 N134 W177 R178 H195
Binding residue
(residue number reindexed from 1)		G10 F11 M12 D39 T76 T77 P78 N79 L81 H82 E99 K100 N128 W167 R168 H185
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5yaq, PDBe:5yaq, PDBj:5yaq
PDBsum5yaq
PubMed29799855
UniProtK7ZP76

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