4R5B
 
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4R5X
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8K5W
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | 2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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1Y8Y
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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1Y91
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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8K5V
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | 6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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8K5Y
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (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, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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8K5X
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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4R59
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4R5T
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1BIW
 | | DESIGN AND SYNTHESIS OF CONFORMATIONALLY-CONSTRAINED MMP INHIBITORS | | Descriptor: | CALCIUM ION, N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE, PROTEIN (STROMELYSIN-1 COMPLEX), ... | | Authors: | Natchus, M.G, Cheng, M, Wahl, C.T, Pikul, S, Almstead, N.G, Bradley, R.S, Taiwo, Y.O, Mieling, G.E, Dunaway, C.M, Snider, C.E, McIver, J.M, Barnett, B.L, McPhail, S.J, Anastasio, M.B, De, B. | | Deposit date: | 1998-06-19 | | Release date: | 1999-07-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and synthesis of conformationally-constrained MMP inhibitors.
Bioorg.Med.Chem.Lett., 8, 1998
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4QP1
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4QP9
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4QP6
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1BZS
 | | CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909 | | Descriptor: | 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Schreuder, H, Brachvogel, V, Loenze, P. | | Deposit date: | 1998-11-04 | | Release date: | 2000-05-31 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis.
J.Med.Chem., 42, 1999
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8II1
 | | Crystal structure of V30M-TTR in complex with BID | | Descriptor: | Benziodarone, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-24 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.907 Å) | | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis.
Bioorg.Med.Chem., 90, 2023
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8II3
 | | Crystal structure of V30M-TTR in complex with 6-hydroxy BID | | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-24 | | Release date: | 2023-06-28 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis.
Bioorg.Med.Chem., 90, 2023
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8II4
 | | Crystal structure of V30M-TTR in complex with 6-hydroxy BBM | | Descriptor: | Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-24 | | Release date: | 2023-06-28 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis.
Bioorg.Med.Chem., 90, 2023
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8II2
 | | Crystal structure of V30M-TTR in complex with BBM | | Descriptor: | CALCIUM ION, Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-24 | | Release date: | 2023-06-28 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis.
Bioorg.Med.Chem., 90, 2023
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1MWA
 | | 2C/H-2KBM3/DEV8 ALLOGENEIC COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2C T CELL RECEPTOR ALPHA CHAIN, ... | | Authors: | Luz, J.G, Huang, M.D, Garcia, K.C, Rudolph, M.G, Teyton, L, Wilson, I.A. | | Deposit date: | 2002-09-27 | | Release date: | 2002-11-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility
complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially
increasing V(beta) Interactions.
J.EXP.MED., 195, 2002
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4EJN
 | | Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-BUTANOL, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, ... | | Authors: | Eathiraj, S. | | Deposit date: | 2012-04-06 | | Release date: | 2012-05-23 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors.
J.Med.Chem., 55, 2012
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8AEB
 | | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | | Authors: | Hanoulle, X, Charton, J, Deprez, B. | | Deposit date: | 2022-07-12 | | Release date: | 2023-03-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Eur.J.Med.Chem., 250, 2023
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1BQO
 | | DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS | | Descriptor: | 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1, ... | | Authors: | Pikul, S, Dunham, K.L.M, Almstead, N.G, De, B, Natchus, M.G, Anastasio, M.V, Mcphail, S.J, Snider, C.E, Taiwo, Y.O, Rydel, T.J, Dunaway, C.M, Gu, F, Mieling, G.E. | | Deposit date: | 1998-08-17 | | Release date: | 1999-08-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent, achiral matrix metalloproteinase inhibitors.
J.Med.Chem., 41, 1998
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4QP7
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4QP4
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