8QLR
| Human MST3 (STK24) kinase in complex with inhibitor MR24 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLT
| Human MST3 (STK24) kinase in complex with inhibitor MR30 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLS
| Human MST3 (STK24) kinase in complex with inhibitor MR26 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLQ
| Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3. J.Med.Chem., 67, 2024
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3O9V
| Crystal Structure of Human DPP4 Bound to TAK-986 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | Authors: | Yano, J.K, Aertgeerts, K. | Deposit date: | 2010-08-04 | Release date: | 2011-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor. J.Med.Chem., 53, 2011
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6I10
| CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one, ACETATE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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6HB5
| Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-cytidine | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Tyrosine--tRNA ligase, ... | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2018-08-09 | Release date: | 2019-04-17 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases. Eur.J.Med.Chem., 173, 2019
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6I14
| CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 9 | Descriptor: | 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, Fascin | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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6I12
| CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 5 | Descriptor: | 2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, Fascin | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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7SLY
| Vanin-1 complexed with Compound 27 | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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7SLV
| Vanin-1 complexed with Compound 3 | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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7SLX
| Vanin-1 complexed with Compound 11 | Descriptor: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | Authors: | Vajdos, F.F. | Deposit date: | 2021-10-25 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1. J.Med.Chem., 65, 2022
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2RG3
| Covalent complex structure of elastase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Leukocyte elastase | Authors: | Huang, W, Yamamoto, Y. | Deposit date: | 2007-10-02 | Release date: | 2008-07-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray snapshot of the mechanism of inactivation of human neutrophil elastase by 1,2,5-thiadiazolidin-3-one 1,1-dioxide derivatives. J.Med.Chem., 51, 2008
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6P0P
| Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | Descriptor: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | Authors: | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | Deposit date: | 2019-05-17 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase. J.Med.Chem., 63, 2020
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6S7U
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6P5W
| Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide | Descriptor: | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide, Lysozyme,DCN1-like protein 1 chimera | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | Deposit date: | 2019-05-31 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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8PRX
| Crystal structure of human cathepsin L after reaction with the bound ketoamide inhibitor 13b | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | Deposit date: | 2023-07-12 | Release date: | 2023-08-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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6S7S
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6P5V
| Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | Deposit date: | 2019-05-31 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.398 Å) | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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6S88
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-08 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7Z
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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1OIY
| Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-26 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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1OI9
| Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-10 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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1OIU
| Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-26 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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6PPA
| Crystal structure of the unliganded bromodomain of human BRD7 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | Authors: | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | Deposit date: | 2019-07-05 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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