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Structure paper

TitleTarget Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Journal, issue, pagesFront Pharmacol, Vol. 8, Page 681-681, Year 2017
Publish dateJan 24, 2017 (structure data deposition date)
AuthorsMugumbate, G. / Mendes, V. / Blaszczyk, M. / Sabbah, M. / Papadatos, G. / Lelievre, J. / Ballell, L. / Barros, D. / Abell, C. / Blundell, T.L. / Overington, J.P.
External linksFront Pharmacol / PubMed:29018348
MethodsX-ray diffraction
Resolution1.564 - 2.28 Å
Structure data

PDB-5mxv:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1107112A at 1.63A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.626 Å

PDB-5myl:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1570606A at 1.72A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.724 Å

PDB-5mym:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK2032710A at 2.28A resolution
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-5myn:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK445886A at 1.56A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.564 Å

PDB-5myr:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK735816A at 1.83A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.828 Å

PDB-5mys:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK920684A at 1.59A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.587 Å

PDB-5myt:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5myw:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound SB-435634 at 1.77A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-K3T:
3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide

ChemComp-HOH:
WATER / Water

ChemComp-Q2N:
2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide

ChemComp-HYV:
[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-ZUF:
~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine

ChemComp-UDY:
6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine

ChemComp-YP6:
2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide

ChemComp-ZQC:
4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

ChemComp-WCU:
~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine

Source
  • mycobacterium tuberculosis h37rv (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSCRIPTION / EthR / Mycobacterium tuberculosis / represor / repressor

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