Structure of PDB 3q5p Chain A Binding Site BS02

Receptor Information
>3q5p Chain A (length=276) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLI
HLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSAL
EQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGLGPENVLNAS
YSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQIS
SITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDV
YELIIPIHYSPKKQEEYRVEMKIRIL
Ligand information
Ligand IDTAC
InChIInChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChIKeyOFVLGDICTFRJMM-WESIUVDSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
ACDLabs 10.04O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N
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)cccc4[C@@]3(C)O
OpenEye OEToolkits 1.5.0C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)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)cccc4[C]3(C)O
FormulaC22 H24 N2 O8
NameTETRACYCLINE
ChEMBLCHEMBL1440
DrugBankDB00759
ZINCZINC000084441937
PDB chain3q5p Chain A Residue 7101 [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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PDB3q5p Structural contributions to multidrug recognition in the multidrug resistance (MDR) gene regulator, BmrR.
Resolution2.942 Å
Binding residue
(original residue number in PDB)		P144 V147 N149 Y152 I182 Y187 F224 Y229 Y268
Binding residue
(residue number reindexed from 1)		P143 V146 N148 Y151 I181 Y186 F223 Y228 Y267
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3q5p, PDBe:3q5p, PDBj:3q5p
PDBsum3q5p
PubMed21690368
UniProtP39075|BMRR_BACSU Multidrug-efflux transporter 1 regulator (Gene Name=bmrR)

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