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Structure paper

TitleTargeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 7349-7369, Year 2015
Publish dateJan 24, 2015 (structure data deposition date)
AuthorsBockman, M.R. / Kalinda, A.S. / Petrelli, R. / De la Mora-Rey, T. / Tiwari, D. / Liu, F. / Dawadi, S. / Nandakumar, M. / Rhee, K.Y. / Schnappinger, D. ...Bockman, M.R. / Kalinda, A.S. / Petrelli, R. / De la Mora-Rey, T. / Tiwari, D. / Liu, F. / Dawadi, S. / Nandakumar, M. / Rhee, K.Y. / Schnappinger, D. / Finzel, B.C. / Aldrich, C.C.
External linksJ. Med. Chem. / PubMed:26299766
MethodsX-ray diffraction
Resolution1.45000836498 - 2.30014472832 Å
Structure data

PDB-4xtv:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)
Method: X-RAY DIFFRACTION / Resolution: 1.45000836498 Å

PDB-4xtw:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH
Method: X-RAY DIFFRACTION / Resolution: 2.30014472832 Å

PDB-4xtx:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH
Method: X-RAY DIFFRACTION / Resolution: 2.30010327849 Å

PDB-4xty:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 2'OH
Method: X-RAY DIFFRACTION / Resolution: 1.80002665982 Å

PDB-4xtz:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 69 that has a fluorine in place of the ribose 2'OH
Method: X-RAY DIFFRACTION / Resolution: 1.90000672805 Å

PDB-4xu0:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 73 that has a 2'-methyl on the ribose
Method: X-RAY DIFFRACTION / Resolution: 1.60000175048 Å

PDB-4xu1:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 82 that incorporates a morpholine in place of the ribose
Method: X-RAY DIFFRACTION / Resolution: 1.70001332019 Å

PDB-4xu2:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy ribose
Method: X-RAY DIFFRACTION / Resolution: 1.85002844216 Å

PDB-4xu3:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose
Method: X-RAY DIFFRACTION / Resolution: 2.24267703977 Å

Chemicals

ChemComp-44K:
N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

ChemComp-HOH:
WATER

ChemComp-44M:
2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-590:
9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine

ChemComp-44L:
2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

ChemComp-594:
9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine

ChemComp-44N:
2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine

ChemComp-44O:
[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-44Q:
3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

ChemComp-44R:
N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

ChemComp-CL:
Unknown entry

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsLIGASE/LIGASE INHIBITOR / biotin-protein ligase / bisubstrate inhibitor / LIGASE-LIGASE INHIBITOR COMPLEX

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