Structure of PDB 4ac0 Chain A Binding Site BS01

Receptor Information
>4ac0 Chain A (length=197) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLDKSKVINSALELLNEVGIEGLTTRKLAQKLGVEQPTLYWHVKNKRAL
LDALAIEMLDRHHTHFCPLEGESWQDFLRNNAKSFRCALLSHRDGAKVHL
GTRPTEKQYETLENQLAFLCQQGFSLENALYALSAVGHFTLGCVLEDQEH
QVAKEERESMPPLLRQAIELFDHQGAEPAFLFGLELIICGLEKQLKC
Ligand information
Ligand IDMIY
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChIKeyDYKFCLLONBREIL-KVUCHLLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341CN(C)[CH]1[CH]2C[CH]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)N(C)C
ACDLabs 10.04O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(c(ccc3O)N(C)C)C4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)N(C)C
FormulaC23 H27 N3 O7
Name(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE;
MINOCYCLINE
ChEMBLCHEMBL1434
DrugBankDB01017
ZINCZINC000014879992
PDB chain4ac0 Chain A Residue 1204 [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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PDB4ac0 Tetr(B) in Complex with Minocycline and Magnesium
Resolution2.45 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 H100 L113 Q116
Binding residue
(residue number reindexed from 1)		H63 N81 F85 H99 L112 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ac0, PDBe:4ac0, PDBj:4ac0
PDBsum4ac0
PubMed
UniProtP04483|TETR2_ECOLX Tetracycline repressor protein class B from transposon Tn10 (Gene Name=tetR)

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