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Structure paper

TitleFragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 8174-8187, Year 2011
Publish dateMay 27, 2015 (structure data deposition date)
AuthorsTaylor, S.J. / Abeywardane, A. / Liang, S. / Muegge, I. / Padyana, A.K. / Xiong, Z. / Hill-Drzewi, M. / Farmer, B. / Li, X. / Collins, B. ...Taylor, S.J. / Abeywardane, A. / Liang, S. / Muegge, I. / Padyana, A.K. / Xiong, Z. / Hill-Drzewi, M. / Farmer, B. / Li, X. / Collins, B. / Li, J.X. / Heim-Riether, A. / Proudfoot, J. / Zhang, Q. / Goldberg, D. / Zuvela-Jelaska, L. / Zaher, H. / Li, J. / Farrow, N.A.
External linksJ. Med. Chem. / PubMed:22017539
MethodsX-ray diffraction
Resolution1.79 - 2.03 Å
Structure data

PDB-5bot:
X-RAY Co-structure of MMP-13 with ethyl 5-carbamoyl-1H-indole-2-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-5boy:
X-RAY Co-structure of MMP-13 with ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-Carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-5bpa:
X-RAY Co-structure of MMP-13 with 4-[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}formamido)methyl]benzoate
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-4UM:
ethyl 5-carbamoyl-1H-indole-2-carboxylate

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-4UE:
ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate

ChemComp-4UF:
4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase inhibitor / Ridgefield / Protease / Hydrolase-Hydrolase inhibitor complex

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