4U3Y
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4U41
| MAP4K4 Bound to inhibitor compound 1 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
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4U45
| MAP4K4 in complex with inhibitor (compound 25) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2014-09-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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6CZS
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6CZK
| Crystal structure of wild-type human pro-cathepsin H | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Pro-cathepsin H, ... | Authors: | Huang, X, Hao, Y. | Deposit date: | 2018-04-09 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Crystal structures of human procathepsin H. PLoS ONE, 13, 2018
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8W89
| Cryo-EM structure of the PEA-bound TAAR1-Gs complex | Descriptor: | 2-PHENYLETHYLAMINE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Liu, H, Zheng, Y, Wang, Y, Wang, Y, He, X, Xu, P, Huang, S, Yuan, Q, Zhang, X, Wang, S, Xu, H.E, Xu, F. | Deposit date: | 2023-09-01 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Recognition of methamphetamine and other amines by trace amine receptor TAAR1. Nature, 624, 2023
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6EW6
| Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-11-03 | Release date: | 2018-10-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol., 13, 2018
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6EW8
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6EW7
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5K4J
| Crystal Structure of CDK2 in complex with compound 22 | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Cyclin-dependent kinase 2 | Authors: | Yin, J, Wang, W. | Deposit date: | 2016-05-20 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem., 59, 2016
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5K4I
| Crystal Structure of ERK2 in complex with compound 22 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Yin, J, Wang, W. | Deposit date: | 2016-05-20 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem., 59, 2016
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5KHM
| The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | Descriptor: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Patel, J. | Deposit date: | 2016-06-15 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153). J.Med.Chem., 59, 2016
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5KJK
| SMYD2 in complex with AZ370 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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5KJL
| SMYD2 in complex with AZ378 | Descriptor: | N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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5KJN
| SMYD2 in complex with AZ506 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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5KJM
| SMYD2 in complex with AZ931 | Descriptor: | 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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6JJB
| BRD4 in complex with ZZM1 | Descriptor: | 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | Deposit date: | 2019-02-25 | Release date: | 2020-01-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.508 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
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8PEE
| ABCB1 L335C mutant (mABCB1) in the inward facing state bound to AAC | Descriptor: | (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1, ... | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | Deposit date: | 2023-06-13 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein. Elife, 12, 2024
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6JJ3
| BRD4 in complex with 138A | Descriptor: | 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | Deposit date: | 2019-02-25 | Release date: | 2020-01-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
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4Y73
| Crystal structure of IRAK4 kinase domain with inhibitor | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Lesburg, C.A. | Deposit date: | 2015-02-13 | Release date: | 2015-05-20 | Last modified: | 2015-07-15 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4. Acs Med.Chem.Lett., 6, 2015
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6MVL
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8H56
| Crystal structure of Rep' of porcine circovirus type 2 | Descriptor: | Isoform Rep' of Replication-associated protein | Authors: | Guan, S.Y, Song, Y.F. | Deposit date: | 2022-10-12 | Release date: | 2023-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of the dimerized of porcine circovirus type II replication-related protein Rep'. Proteins, 91, 2023
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5EZY
| Crystal structure of T2R-TTL-taccalonolide AJ complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, Y, Yu, Y, Chen, Q, Yang, J. | Deposit date: | 2015-11-27 | Release date: | 2017-01-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Mechanism of microtubule stabilization by taccalonolide AJ Nat Commun, 8, 2017
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5WYS
| luciferase with inhibitor 3i | Descriptor: | 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid, Luciferin 4-monooxygenase | Authors: | Gu, L, Su, J, Wang, F. | Deposit date: | 2017-01-15 | Release date: | 2017-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.999 Å) | Cite: | Inhibiting Firefly Bioluminescence by Chalcones Anal. Chem., 89, 2017
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3DD4
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