Structure of PDB 3v2u Chain D Binding Site BS02

Receptor Information
>3v2u Chain D (length=514) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTNVPIFSSPRSFEQKHLAVVDAFFQTYHVKPDFIARSPGRVNLIGEHID
YCDFSVLPLAIDVDMLCAVKILDEKNPSITLTNADPKFAQRKFDLPLDGS
YMAIDPSVSEWSNYFKCGLHVAHSYLKKIAPERFNNTPLVGAQIFCQSDI
PTGGGLSSAFTCAAALATIRANMGKNFDISKKDLTRITAVAEHYVGVNNG
GMDQATSVYGEEDHALYVEFRPKLKATPFKFPQLKNHEISFVIANTLVKS
NKFETAPTNYNLRVIEVTVAANALATRYSVALPSHKDNSNSERGNLRDFM
DAYYARYENQAQPWNGDIGTGIERLLKMLQLVEESFSRKKSGFTVHEAST
ALNCSREEFTRDYLTTFPVRFQVLKLYQRAKHVYSESLRVLKALKMMTSA
TFHTDEDFFTDFGRLMNESQASCDKLYECSCIETNQICSIALANGSFGSR
LTGAGWGGCTIHLVPSGANGNVEQVRKALIEKFYNVRYPDLTDEELKDAI
IVSKPALGTCLYEQ
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3v2u Chain D Residue 523 [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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PDB3v2u The Gal3p transducer of the GAL regulon interacts with the Gal80p repressor in its ligand-induced closed conformation.
Resolution2.105 Å
Binding residue
(original residue number in PDB)		R47 M71 N89 F94 W117 Y120 T158 G159 G161 L162 S163 F166 K258 A460
Binding residue
(residue number reindexed from 1)		R41 M65 N83 F88 W111 Y114 T152 G153 G155 L156 S157 F160 K252 A454
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004335 galactokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0000435 positive regulation of transcription from RNA polymerase II promoter by galactose
GO:0006012 galactose metabolic process
GO:0044281 small molecule metabolic process
GO:0045185 maintenance of protein location
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005667 transcription regulator complex
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3v2u, PDBe:3v2u, PDBj:3v2u
PDBsum3v2u
PubMed22302941
UniProtP13045|GAL3_YEAST Protein GAL3 (Gene Name=GAL3)

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