2VCI
 
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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2VCJ
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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2JK6
 | | Structure of Trypanothione Reductase from Leishmania infantum | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TRYPANOTHIONE REDUCTASE | | Authors: | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | | Deposit date: | 2008-08-21 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular Basis of Antimony Treatment in Leishmaniasis.
J.Med.Chem., 52, 2009
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6XHM
 | | Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.406 Å) | | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
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2I03
 | | Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279) | | Descriptor: | 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Madar, D.J. | | Deposit date: | 2006-08-09 | | Release date: | 2006-12-12 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes.
J.Med.Chem., 49, 2006
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6XHO
 | | Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.446 Å) | | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
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8GV1
 | | Crystal structure of anti-FX IgG fab with FAST-Ig mutations | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Anti-factor X IgG fab heavy chain, ... | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.186 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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8GV2
 | | Crystal structure of anti-FX IgG fab without FAST-Ig mutations | | Descriptor: | 1,2-ETHANEDIOL, Anti-factor X IgG fab heavy chain, Anti-factor X IgG fab light chain | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.274 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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8GUZ
 | | Crystal structure of anti-FIXa IgG fab with FAST-Ig mutations | | Descriptor: | 1,2-ETHANEDIOL, Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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8GV0
 | | Crystal structure of anti-FIXa IgG fab without FAST-Ig mutations | | Descriptor: | Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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6RAV
 | | Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-04-08 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6XHL
 | | Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.471 Å) | | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
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8AQ5
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 | | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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8AQ7
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | | Descriptor: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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8GMC
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2023-03-24 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Med.Chem.Res., 2023
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8GMD
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol | | Descriptor: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol, AP2-associated protein kinase 1, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2023-03-24 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Med.Chem.Res., 2023
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8A3Q
 | | Human Plasma Kallekrein in complex with 14W | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein, ... | | Authors: | McEwan, P.A. | | Deposit date: | 2022-06-08 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema.
J.Med.Chem., 65, 2022
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1DMW
 | | CRYSTAL STRUCTURE OF DOUBLE TRUNCATED HUMAN PHENYLALANINE HYDROXYLASE WITH BOUND 7,8-DIHYDRO-L-BIOPTERIN | | Descriptor: | 7,8-DIHYDROBIOPTERIN, FE (III) ION, PHENYLALANINE HYDROXYLASE | | Authors: | Erlandsen, H, Stevens, R.C, Flatmark, T. | | Deposit date: | 1999-12-15 | | Release date: | 2000-03-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure and site-specific mutagenesis of pterin-bound human phenylalanine hydroxylase.
Biochemistry, 39, 2000
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8AV1
 | | Crystal structure of GSK3 beta (GSK3b) in complex with CD7. | | Descriptor: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ... | | Authors: | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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8AUZ
 | | Crystal structure of GSK3 beta (GSK3b) in complex with FL291. | | Descriptor: | 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, SULFATE ION | | Authors: | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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2HFP
 | | Crystal Structure of PPAR Gamma with N-sulfonyl-2-indole carboxamide ligands | | Descriptor: | 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE, Peroxisome proliferator-activated receptor gamma, SRC Peptide Fragment | | Authors: | Pokross, M.E, Evdokimov, A.G, Walter, R.L, Mekel, M.J, Hopkins, C.R. | | Deposit date: | 2006-06-25 | | Release date: | 2006-09-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of novel N-sulfonyl-2-indole carboxamides as potent PPAR-gamma binding agents with potential application to the treatment of osteoporosis.
Bioorg.Med.Chem.Lett., 16, 2006
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2ABJ
 | | Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate. | | Descriptor: | Branched-chain-amino-acid aminotransferase, cytosolic, N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE, ... | | Authors: | Ohren, J.F, Moreland, D.W, Rubin, J.R, Hu, H.L, McConnell, P.C, Mistry, A, Mueller, W.T, Scholten, J.D, Hasemann, C.H. | | Deposit date: | 2005-07-15 | | Release date: | 2006-06-27 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 16, 2006
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2ATI
 | | Glycogen Phosphorylase Inhibitors | | Descriptor: | Glycogen phosphorylase, liver form, N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA, ... | | Authors: | Klabunde, T, Wendt, K.U, Kadereit, D, Brachvogel, V, Burger, H.J, Herling, A.W, Oikonomakos, N.G, Schmoll, D, Sarubbi, E, von Roedern, E, Schoenafinger, K, Defossa, E. | | Deposit date: | 2005-08-25 | | Release date: | 2006-08-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Acyl ureas as human liver glycogen phosphorylase inhibitors for the treatment of type 2 diabetes.
J.Med.Chem., 48, 2005
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3PP1
 | | Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP | | Descriptor: | 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2010-11-23 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Bioorg.Med.Chem.Lett., 21, 2011
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6NVI
 | | FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide | | Descriptor: | Fibroblast growth factor receptor 4, N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide, SULFATE ION | | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | | Deposit date: | 2019-02-05 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
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