Structure of PDB 3bts Chain B Binding Site BS01

Receptor Information
>3bts Chain B (length=390) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPIRVGFVGLNAAKGWAIKTHYPAILQLSSQFQITALYSPKIETSIATI
QRLKLSNATAFPTLESFASSSTIDMIVIAIQVASHYEVVMPLLEFSKNNP
NLKYLFVEWALACSLDQAESIYKAAAERGVQTIISLQGRKSPYILRAKEL
ISQGYIGDINSIEIAGNGGWYGYERPVKSPKYIYEIGNGVDLVTTTFGHT
IDILQYMTSSYFSRINAMVFNNIPEQELIDERGNRLGQRVPKTVPDHLLF
QGTLLNGNVPVSCSFKGGKNLVIDIHGTKRDLKLEGDAAEISNLVLYYSD
AGKEIMEVYHLRNYNAIVGNIHRLYQSISDFHFNTKKIPELPSQFVMQGF
DFEGFPTLMDALILHRLIESVYKSNMMGSTLNVSNISHYS
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 chain3bts Chain B Residue 436 [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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PDB3bts NADP regulates the yeast GAL induction system.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G24 N26 W31 P55 A93 I94 Q95 V96 H99 E122 W123 Q151
Binding residue
(residue number reindexed from 1)		G10 N12 W17 P41 A79 I80 Q81 V82 H85 E108 W109 Q137
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0005515 protein binding
GO:0019210 kinase inhibitor activity
GO:0042802 identical protein binding
GO:0061629 RNA polymerase II-specific DNA-binding transcription factor binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0000431 regulation of transcription from RNA polymerase II promoter by galactose
GO:0000435 positive regulation of transcription from RNA polymerase II promoter by galactose
GO:0006012 galactose metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005667 transcription regulator complex
GO:0005737 cytoplasm
GO:0017053 transcription repressor complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3bts, PDBe:3bts, PDBj:3bts
PDBsum3bts
PubMed18292341
UniProtP04387|GAL80_YEAST Galactose/lactose metabolism regulatory protein GAL80 (Gene Name=GAL80)

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