Structure of PDB 4b1r Chain A Binding Site BS01

Receptor Information
>4b1r 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]
SRLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRAL
LDALAVEILARHHDYSLPAAGESWQSFLRNNAMSFRRALLRYRDGAKVAL
GTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEH
TAALTLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQLTALLQIV
Ligand information
Ligand IDITC
InChIInChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1
InChIKeyGFSLIMZISCAANG-AXVXPIMKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C(=O)N)=C(O)C4N(C)C
OpenEye OEToolkits 1.6.1CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C(=O)N)O)N(C)C
CACTVS 3.352CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C(N)=O)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34
CACTVS 3.352CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34
OpenEye OEToolkits 1.6.1C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C(=O)N)O)N(C)C
FormulaC22 H23 Cl N2 O8
NameISO-7-CHLORTETRACYCLINE;
(4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000031391953
PDB chain4b1r Chain A Residue 1209 [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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PDB4b1r Tetracycline Repressor Class D Mutant H100A in Complex with Iso-7-Chlortetracycline
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H64 N82 F86 R104 P105 Q116 I134 S135 S138 H139
Binding residue
(residue number reindexed from 1)		H63 N81 F85 R103 P104 Q115 I133 S134 S137 H138
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:4b1r, PDBe:4b1r, PDBj:4b1r
PDBsum4b1r
PubMed
UniProtP0ACT4|TETR4_ECOLX Tetracycline repressor protein class D (Gene Name=tetR)

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