Structure of PDB 2trt Chain A Binding Site BS01

Receptor Information
>2trt Chain A (length=198) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRAL
LDALAVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVHL
GTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEH
TAALNLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQLTALLQIV
Ligand information
Ligand IDTAC
InChIInChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChIKeyOFVLGDICTFRJMM-WESIUVDSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
ACDLabs 10.04O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N
CACTVS 3.341CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O
OpenEye OEToolkits 1.5.0C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
CACTVS 3.341CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O
FormulaC22 H24 N2 O8
NameTETRACYCLINE
ChEMBLCHEMBL1440
DrugBankDB00759
ZINCZINC000084441937
PDB chain2trt 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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PDB2trt Structure of the Tet repressor-tetracycline complex and regulation of antibiotic resistance.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 R104 V113 Q116 I134 S138
Binding residue
(residue number reindexed from 1)		H63 N81 F85 H99 R103 V112 Q115 I133 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:2trt, PDBe:2trt, PDBj:2trt
PDBsum2trt
PubMed8153629
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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