Structure of PDB 5zz6 Chain C Binding Site BS01

Receptor Information
>5zz6 Chain C (length=201) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPKPVSKRLVSYYMCLERLLDEGVEVVSSEELARRLDLKASQIRKDLSY
FGEFGKGYNVEHLYDAIGEILGVKKEWKLVVVGAGNIGRAVANYTVMKEK
GFRIIGIFDSDPSKIGKEAAPGLTVSDVSELEKFVEEHGVEIGVIAVPAE
HAQEIAERLEKAGIKGILNFAPVKIKVSVPVENIDITASLRVLTFEIVRR
N
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5zz6 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zz6 Structural Analysis of Redox-sensing Transcriptional Repressor Rex from Thermotoga maritima
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G91 N92 I93 D115 S116 K120 V153 P154 H157
Binding residue
(residue number reindexed from 1)		G85 N86 I87 D109 S110 K114 V147 P148 H151
Annotation score4
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:5zz6, PDBe:5zz6, PDBj:5zz6
PDBsum5zz6
PubMed30185822
UniProtQ9WY16|REX1_THEMA Redox-sensing transcriptional repressor Rex 1 (Gene Name=rex1)

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