Structure of PDB 4m3b Chain A Binding Site BS01

Receptor Information
>4m3b Chain A (length=185) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLT
LLDRVVNQADMALQTLAEDRENMWRTGINVFFETFGSHKAVTRAGQAARA
TSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMN
ERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID2B2
InChIInChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
InChIKeySVHPYKNJXNVSQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
ACDLabs 12.01FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2
FormulaC14 H13 F3 N2 O S
Name4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
ChEMBLCHEMBL3286507
DrugBank
ZINCZINC000098208121
PDB chain4m3b Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4m3b Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
Resolution2.001 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 W138 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M73 W74 G77 I78 F81 W109 Y119 T120 N147 N150 E151 W178
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.40uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4m3b, PDBe:4m3b, PDBj:4m3b
PDBsum4m3b
PubMed24818704
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

[Back to BioLiP]