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Structure paper

TitleDiscovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 97, Page 129541-129541, Year 2023
Publish dateJul 24, 2023 (structure data deposition date)
AuthorsNishikawa-Shimono, R. / Kuwabara, M. / Fujisaki, S. / Matsuda, D. / Endo, M. / Kamitani, M. / Futamura, A. / Nomura, Y. / Yamaguchi-Sasaki, T. / Yabuuchi, T. ...Nishikawa-Shimono, R. / Kuwabara, M. / Fujisaki, S. / Matsuda, D. / Endo, M. / Kamitani, M. / Futamura, A. / Nomura, Y. / Yamaguchi-Sasaki, T. / Yabuuchi, T. / Yamaguchi, C. / Tanaka-Yamamoto, N. / Satake, S. / Abe-Sato, K. / Funayama, K. / Sakata, M. / Takahashi, S. / Hirano, K. / Fukunaga, T. / Uozumi, Y. / Kato, S. / Tamura, Y. / Nakamori, T. / Mima, M. / Mishima-Tsumagari, C. / Nozawa, D. / Imai, Y. / Asami, T.
External linksBioorg. Med. Chem. Lett. / PubMed:37952596
MethodsX-ray diffraction
Resolution1.52 - 2 Å
Structure data

PDB-8k5v:
Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8k5w:
Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8k5x:
Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8k5y:
Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-VOC:
6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone

ChemComp-2HP:
DIHYDROGENPHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-VOO:
2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

ChemComp-VOZ:
(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone

ChemComp-CL:
Unknown entry

ChemComp-VP6:
(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone

Source
  • homo sapiens (human)
KeywordsHYDROLASE / MMP-9 / 92 kDa gelatinase / 92 kDa type IV collagenase / Gelatinase B

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