3IG6
 
 | | Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex | | Descriptor: | 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid, PHOSPHATE ION, Urokinase-type plasminogen activator | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-10-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA)
Bioorg.Med.Chem.Lett., 19, 2009
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7KID
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 72 | | Descriptor: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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7KIC
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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7KIB
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Palte, R.L, Hayes, R.P. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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3HHU
 | | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-05-17 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
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7VD4
 | | Crystal structure of BPTF-BRD with ligand TP248 bound | | Descriptor: | 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B. | | Deposit date: | 2021-09-06 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85659146 Å) | | Cite: | Discovery of a highly potent CECR2 bromodomain inhibitor with 7H-pyrrolo[2,3-d] pyrimidine scaffold.
Bioorg.Chem., 123, 2022
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7MJR
 | | Vip4Da2 toxin structure | | Descriptor: | CALCIUM ION, SULFATE ION, Vip4Da1 protein | | Authors: | Rydel, T.J, Duda, D, Zheng, M, Henry, A. | | Deposit date: | 2021-04-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structural and functional insights into the first Bacillus thuringiensis vegetative insecticidal protein of the Vpb4 fold, active against western corn rootworm.
Plos One, 16, 2021
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7DEO
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Spike protein S1, ... | | Authors: | Fu, D, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-04 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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7DET
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv | | Authors: | Wang, Y, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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8T5M
 | | SOS2 crystal structure with fragment bound (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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7DEU
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv | | Authors: | Zhang, Z, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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6BRR
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8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8UH0
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8UC9
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6OCU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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7CJF
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody heavy chain, ... | | Authors: | Guo, Y, Li, X, Zhang, G, Fu, D, Schweizer, L, Zhang, H, Rao, Z. | | Deposit date: | 2020-07-10 | | Release date: | 2020-11-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | A SARS-CoV-2 neutralizing antibody with extensive Spike binding coverage and modified for optimal therapeutic outcomes.
Nat Commun, 12, 2021
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7FAI
 | | CARM1 bound with compound 9 | | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Authors: | Cao, D.Y, Li, J, Xiong, B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09749269 Å) | | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.
J.Med.Chem., 64, 2021
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7FAJ
 | | CARM1 bound with compound 43 | | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Authors: | Cao, D.Y, Li, J, Xiong, B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2450726 Å) | | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.
J.Med.Chem., 64, 2021
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7NA2
 | | HDM2 in complex with compound 56 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7NA1
 | | HDM2 in complex with compound 2 | | Descriptor: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7NA3
 | | HDM2 in complex with compound 62 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7NA4
 | | HDM2 in complex with compound 63 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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