Structure of PDB 6ktl Chain B Binding Site BS01

Receptor Information
>6ktl Chain B (length=366) Species: 1197861 (Paracoccus laeviglucosivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLAS
SFGFARGTADWREAVSDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEK
PMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRP
IHFRGMYDEDYMADPDLPWSWALTRKDGGLGALGDLGCHLVSVMVSLMGP
VARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVA
RGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQ
PGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERV
IHGMATSAQTGQPVNF
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 T83 N85 L87 H88 E105 K106 N134 H195
Binding residue
(residue number reindexed from 1)		G8 T9 G10 F11 M12 D39 M40 T77 N79 L81 H82 E99 K100 N128 H189
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

[Back to BioLiP]