Structure of PDB 6ktl Chain A Binding Site BS01

Receptor Information
>6ktl Chain A (length=367) Species: 1197861 (Paracoccus laeviglucosivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLA
SSFGFARGTADWREAVSDPAVDVVSITTPNGLHREMAEAALAAGKHVWLE
KPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGR
PIHFRGMYDEDYMADPDLPWSWALTRKDGGLGALGDLGCHLVSVMVSLMG
PVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRV
ARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPA
QPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIER
VIHGMATSAQTGQPVNF
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 chain6ktl Chain A Residue 502 [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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PDB6ktl Single amino acid mutation altered substrate specificity for L-glucose and inositol inscyllo-inositol dehydrogenase isolated fromParacoccus laeviglucosivorans.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G14 T15 G16 F17 M18 D45 M46 K50 T82 T83 N85 H88 E105 K106 N134 H195
Binding residue
(residue number reindexed from 1)		G9 T10 G11 F12 M13 D40 M41 K45 T77 T78 N80 H83 E100 K101 N129 H190
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6ktl, PDBe:6ktl, PDBj:6ktl
PDBsum6ktl
PubMed31842701
UniProtK7ZP76

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