Structure of PDB 2o7o Chain A Binding Site BS01

Receptor Information
>2o7o Chain A (length=207) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRAL
LDALAVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVHL
GTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEH
TAALTDRPAAPDENLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQL
TALLQIV
Ligand information
Ligand IDDXT
InChIInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKeyJBIWCJUYHHGXTC-AKNGSSGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
ACDLabs 10.04O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(c4cccc(O)c34)C)C(=O)N
OpenEye OEToolkits 1.5.0CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@H]13)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O
CACTVS 3.341C[CH]1[CH]2[CH](O)[CH]3[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
FormulaC22 H24 N2 O8
Name(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE;
DOXYTETRACYCLINE;
DOXYCYCLINE
ChEMBLCHEMBL1433
DrugBankDB00254
ZINCZINC000016052277
PDB chain2o7o Chain A Residue 222 [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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PDB2o7o Protonation Patterns in Tetracycline:Tet Repressor Recognition: Simulations and Experiments
Resolution1.89 Å
Binding residue
(original residue number in PDB)		H64 S67 N82 F86 H100 R104 P105 V113 Q116 S138
Binding residue
(residue number reindexed from 1)		H63 S66 N81 F85 H99 R103 P104 V112 Q115 S137
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2o7o, PDBe:2o7o, PDBj:2o7o
PDBsum2o7o
PubMed17361981
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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