5B5O
| Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2016-05-13 | Release date: | 2017-01-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach J. Med. Chem., 60, 2017
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3ZXH
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4JP4
| Mmp13 in complex with a reverse hydroxamate Zn-binder | Descriptor: | CALCIUM ION, Collagenase 3, N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide, ... | Authors: | Gerhardt, S, Hargreaves, D. | Deposit date: | 2013-03-19 | Release date: | 2014-03-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Hydantoin based inhibitors of MMP13--discovery of AZD6605. Bioorg.Med.Chem.Lett., 23, 2013
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5UWK
| Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a | Descriptor: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid, CALCIUM ION, Collagenase 3, ... | Authors: | Taylor, A.B, Cao, X, Hart, P.J. | Deposit date: | 2017-02-21 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors. J. Med. Chem., 60, 2017
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830C
| COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID | Descriptor: | 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, MMP-13, ... | Authors: | Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F. | Deposit date: | 1998-08-06 | Release date: | 1999-08-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors. Nat.Struct.Biol., 6, 1999
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5B5P
| Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide | Descriptor: | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2016-05-13 | Release date: | 2017-01-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach J. Med. Chem., 60, 2017
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3WV3
| Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2014-05-12 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site. Bioorg.Med.Chem., 22, 2014
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5UWM
| Matrix metalloproteinase-13 complexed with selective inhibitor compound (R)-17a | Descriptor: | (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Taylor, A.B, Cao, X, Hart, P.J. | Deposit date: | 2017-02-21 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors. J. Med. Chem., 60, 2017
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4L19
| Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1 | Descriptor: | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, CALCIUM ION, Collagenase 3, ... | Authors: | Minond, D, Spicer, T.P, Jiang, J, Taylor, A.B, Hart, P.J, Roush, W.R, Fields, G.B, Hodder, P.S. | Deposit date: | 2013-06-02 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Characterization of selective exosite-binding inhibitors of matrix metalloproteinase 13 that prevent articular cartilage degradation in vitro. J.Med.Chem., 57, 2014
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2YIG
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1XUC
| Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor | Descriptor: | CALCIUM ION, Collagenase 3, N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE, ... | Authors: | Engel, C.K, Wendt, K.U. | Deposit date: | 2004-10-26 | Release date: | 2005-10-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis for the highly selective inhibition of MMP-13 Chem.Biol., 12, 2005
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6HV2
| MMP-13 in complex with the peptide IMISF | Descriptor: | CALCIUM ION, Collagenase 3, GLYCEROL, ... | Authors: | Mittl, P, Riedl, R, Hohl, D. | Deposit date: | 2018-10-10 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.709 Å) | Cite: | Drug Design Inspired by Nature: Crystallographic Detection of an Auto-Tailored Protease Inhibitor Template. Angew.Chem.Int.Ed.Engl., 58, 2019
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2OW9
| Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor | Descriptor: | ACETOHYDROXAMIC ACID, BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE, CALCIUM ION, ... | Authors: | Pavlovsky, A.G. | Deposit date: | 2007-02-15 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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5BPA
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1XUD
| Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor | Descriptor: | CALCIUM ION, Collagenase 3, N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE, ... | Authors: | Engel, C.K, Wendt, K.U. | Deposit date: | 2004-10-26 | Release date: | 2005-10-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the highly selective inhibition of MMP-13. Chem.Biol., 12, 2005
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5BOT
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1XUR
| Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor | Descriptor: | CALCIUM ION, Collagenase 3, N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE, ... | Authors: | Engel, C.K, Wendt, K.U. | Deposit date: | 2004-10-26 | Release date: | 2005-10-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for the highly selective inhibition of MMP-13. Chem.Biol., 12, 2005
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3ELM
| Crystal Structure of MMP-13 Complexed with Inhibitor 24f | Descriptor: | (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid, CALCIUM ION, Collagenase 3, ... | Authors: | Kulathila, R, Monovich, L, Koehn, J. | Deposit date: | 2008-09-22 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of potent, selective, and orally active carboxylic acid based inhibitors of matrix metalloproteinase-13 J.Med.Chem., 52, 2009
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3O2X
| MMP-13 in complex with selective tetrazole core inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Collagenase 3, ... | Authors: | Kiefer, J.R, Barta, T.E, Becker, D.P, Mathis, K.J, Williams, J. | Deposit date: | 2010-07-22 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | MMP-13 in complex with selective tetrazole core inhibitor To be Published
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3KRY
| Crystal structure of MMP-13 in complex with SC-78080 | Descriptor: | 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Kiefer, J.R, Williams, J.M, Becker, D.P. | Deposit date: | 2009-11-19 | Release date: | 2010-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease J.Med.Chem., 53, 2010
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3I7G
| MMP-13 in complex with a non zinc-chelating inhibitor | Descriptor: | 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Farrow, N.A. | Deposit date: | 2009-07-08 | Release date: | 2009-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3KEK
| Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound | Descriptor: | CALCIUM ION, Collagenase 3, ZINC ION, ... | Authors: | Shieh, H.-S, Collins, B, Schnute, M.E. | Deposit date: | 2009-10-26 | Release date: | 2010-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg.Med.Chem.Lett., 20, 2009
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3WV1
| Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid | Descriptor: | 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2014-05-12 | Release date: | 2015-05-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach J.Med.Chem., 57, 2014
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2E2D
| Flexibility and variability of TIMP binding: X-ray structure of the complex between collagenase-3/MMP-13 and TIMP-2 | Descriptor: | CALCIUM ION, Matrix metallopeptidase 13, Metalloproteinase inhibitor 2, ... | Authors: | Maskos, K, Lang, R, Tschesche, H, Bode, W. | Deposit date: | 2006-11-11 | Release date: | 2007-03-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Flexibility and Variability of TIMP Binding: X-ray Structure of the Complex Between Collagenase-3/MMP-13 and TIMP-2 J.Mol.Biol., 366, 2007
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1ZTQ
| Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 | Descriptor: | CALCIUM ION, Collagenase 3, N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE, ... | Authors: | Wu, J, Rush III, T.S, Hotchandani, R, Du, X, Geck, M, Collins, E, Xu, Z.B, Skotnicki, J, Levin, J.I, Lovering, F. | Deposit date: | 2005-05-27 | Release date: | 2006-05-30 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of potent and selective MMP-13 inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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