Structure of PDB 5mym Chain B Binding Site BS01

Receptor Information
>5mym Chain B (length=200) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFY
FPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETF
GSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPR
TLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDHYV
InChIInChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
InChIKeyQREVWNVSFCZWGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5
FormulaC24 H29 N5 O S
Name[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
ChEMBLCHEMBL2097992
DrugBank
ZINC
PDB chain5mym Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mym Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G106 F110 F114 G124 Q125 R128 W138 T149 N176 N179 E180 L183 F184 W207
Binding residue
(residue number reindexed from 1)		G92 F96 F100 G110 Q111 R114 W124 T135 N162 N165 E166 L169 F170 W193
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
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:0005515 protein binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5mym, PDBe:5mym, PDBj:5mym
PDBsum5mym
PubMed29018348
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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