5H31
 
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5H33
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4J7B
 | | Crystal structure of polo-like kinase 1 | | Descriptor: | 205 kDa microtubule-associated protein, Polo-like kinase | | Authors: | Xu, J, Shen, C, Quan, J, Wang, T. | | Deposit date: | 2013-02-13 | | Release date: | 2013-07-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the inhibition of Polo-like kinase 1
Nat.Struct.Mol.Biol., 20, 2013
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3C7Q
 | | Structure of VEGFR2 kinase domain in complex with BIBF1120 | | Descriptor: | SULFATE ION, Vascular endothelial growth factor receptor 2, methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate | | Authors: | Hilberg, F, Roth, G.J, Krssak, M, Kautschitsch, S, Sommergruber, W, Tontsch-Grunt, U, Garin-Chesa, P, Bader, G, Zoephel, A, Quant, J, Heckel, A, Rettig, W.J. | | Deposit date: | 2008-02-08 | | Release date: | 2008-12-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | BIBF 1120: triple angiokinase inhibitor with sustained receptor blockade and good antitumor efficacy.
Cancer Res., 68, 2008
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6F7I
 | | human MALT1(329-728) IN COMPLEX WITH MLT-747 | | Descriptor: | 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Renatus, M, Renatus, M. | | Deposit date: | 2017-12-09 | | Release date: | 2019-01-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
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6H4A
 | | Human MALT1(329-728) in complex with MLT-748 | | Descriptor: | 1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M, Renatus, M. | | Deposit date: | 2018-07-20 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
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4ZBW
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4RS6
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6YN9
 | | MALT1(329-728) in complex with a sulfonamide containing compound | | Descriptor: | 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M. | | Deposit date: | 2020-04-11 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.558 Å) | | Cite: | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity
Advanced Therapeutics, 3, 2020
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6YN8
 | | Human MALT1(334-719) in complex with a tetrazole containing compound | | Descriptor: | 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M. | | Deposit date: | 2020-04-11 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.052 Å) | | Cite: | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity
Advanced Therapeutics, 3, 2020
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8QW7
 | | Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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8QVU
 | | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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8QU8
 | | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Fischer, G, Peter, D, Arce-Solano, S. | | Deposit date: | 2023-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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8QW6
 | | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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8QUG
 | | KRAS-G12C in Complex with Compound 1 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Kratochvil, B. | | Deposit date: | 2023-10-16 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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6RJ3
 | | Crystal structure of PHGDH in complex with compound 15 | | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6RJ6
 | | Crystal structure of PHGDH in complex with BI-4924 | | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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5JOG
 | | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3 | | Descriptor: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION | | Authors: | Renatus, M, Wiesmann, C. | | Deposit date: | 2016-05-02 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
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5JOH
 | | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ... | | Authors: | Renatus, M, Wiesmann, C. | | Deposit date: | 2016-05-02 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
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6RJ5
 | | Crystal structure of PHGDH in complex with compound 39 | | Descriptor: | 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6RIH
 | | Crystal structure of PHGDH in complex with compound 9 | | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-24 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6RJ2
 | | Crystal structure of PHGDH in complex with compound 40 | | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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7AK0
 | | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | | Descriptor: | 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.316 Å) | | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
J.Med.Chem., 63, 2020
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7AK1
 | | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | | Descriptor: | 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
J.Med.Chem., 63, 2020
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6CWA
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