Structure of PDB 2tct Chain A Binding Site BS01

Receptor Information
>2tct 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 IDCTC
InChIInChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
InChIKeyCYDMQBQPVICBEU-XRNKAMNCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O
ACDLabs 10.04Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C(=O)N
OpenEye OEToolkits 1.5.0CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O
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)ccc(Cl)c4[C@@]3(C)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)ccc(Cl)c4[C]3(C)O
FormulaC22 H23 Cl N2 O8
Name7-CHLOROTETRACYCLINE
ChEMBLCHEMBL404520
DrugBankDB09093
ZINCZINC000019701769
PDB chain2tct Chain A Residue 222 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2tct The complex formed between Tet repressor and tetracycline-Mg2+ reveals mechanism of antibiotic resistance.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 R104 P105 V113 Q116 I134 S138
Binding residue
(residue number reindexed from 1)		H63 N81 F85 H99 R103 P104 V112 Q115 I133 S137
Annotation score1
Binding affinityMOAD: Ka~10000000M^-1
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:2tct, PDBe:2tct, PDBj:2tct
PDBsum2tct
PubMed7707374
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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