Structure of PDB 4aux Chain A Binding Site BS01

Receptor Information
>4aux Chain A (length=207) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRAL
LDALAVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVHL
GTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEH
TAALTDRPAAPDENLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQL
TALLQIV
Ligand information
Ligand IDXTC
InChIInChI=1S/C21H21N3O9/c1-23(2)14-9-6-8-5-7-3-4-10(24(32)33)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-4,8-9,14,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t8-,9-,14-,21-/m0/s1
InChIKeyIEJWCNPEOOQYLP-CROFIWJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]
CACTVS 3.385CN(C)[CH]1[CH]2C[CH]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2c(O)c3C(=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC1Cc3cc2)C(=O)N
CACTVS 3.385CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CN(C)C1C2CC3Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]
FormulaC21 H21 N3 O9
Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
9-NITROTETRACYCLINE
ChEMBL
DrugBank
ZINCZINC000013736631
PDB chain4aux 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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PDB4aux Structure of the Tet Repressor-Tetracycline Complex and Regulation of Antibiotic Resistance.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 R104 Q116
Binding residue
(residue number reindexed from 1)		H63 N81 F85 H99 R103 Q115
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:4aux, PDBe:4aux, PDBj:4aux
PDBsum4aux
PubMed
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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