Structure of PDB 2vkv Chain A Binding Site BS01

Receptor Information
>2vkv Chain A (length=200) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKVINSALELGNEVGIEGLTTRKLAQKLGVEQPTLYWHVKNKRALLDAL
AVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVHLGTRP
DEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEHTAAL
TDRPAAPDENLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQLTALL
Ligand information
Ligand IDTDC
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKeyCXCVEERYMJZMMM-DOCRCCHOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O
ACDLabs 10.04O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
FormulaC22 H22 N2 O7
Name5A,6-ANHYDROTETRACYCLINE
ChEMBLCHEMBL1214599
DrugBank
ZINCZINC000013736613
PDB chain2vkv Chain A Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vkv A Protein Functional Leap: How a Single Mutation Reverses the Function of the Transcription Regulator Tetr.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 P105 V113 Q116 S138
Binding residue
(residue number reindexed from 1)		H59 N77 F81 H95 P100 V108 Q111 S133
Annotation score1
Binding affinityMOAD: Ka=45000000M^-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:2vkv, PDBe:2vkv, PDBj:2vkv
PDBsum2vkv
PubMed18587152
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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