Structure of PDB 2vt3 Chain B Binding Site BS01

Receptor Information
>2vt3 Chain B (length=208) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPQATAKRLPLYYRFLKNLHASGKQRVSSAELSDAVKVDSATIRRDFSY
FGALGKKGYGYNVDYLLSFFRKTLDQDEMTDVILIGVGNLGTAFLHYNFT
KNNNTKISMAFDINESKIGTEVGGVPVYNLDDLEQHVKDESVAILTVPAV
AAQSITDRLVALGIKGILNFTPARLNVPEHIRIHHIDLAVELQSLVYFLK
HYSVLEEI
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 chain2vt3 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vt3 Structure and functional properties of the Bacillus subtilis transcriptional repressor Rex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G92 V93 G94 N95 D118 I119 K123 P154
Binding residue
(residue number reindexed from 1)		G86 V87 G88 N89 D112 I113 K117 P148
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.15,Kd=0.07mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0051775 response to redox state
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vt3, PDBe:2vt3, PDBj:2vt3
PDBsum2vt3
PubMed18485070
UniProtO05521|REX_BACSU Redox-sensing transcriptional repressor Rex (Gene Name=rex)

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