8BOC
 
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 19 | | Descriptor: | Ephrin type-A receptor 2, ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2022-11-15 | | Release date: | 2023-11-29 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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7APM
 | | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-10-18 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7APL
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6PHF
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7PG5
 | | Crystal Structure of PI3Kalpha | | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.20029068 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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7PG6
 | | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49943733 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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7ATM
 | | Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) | | Descriptor: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.582 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATO
 | | Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) | | Descriptor: | (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU0
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7) | | Descriptor: | Peptidoglycan D,D-transpeptidase FtsI, methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATX
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4) | | Descriptor: | 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-01 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU8
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13) | | Descriptor: | 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU9
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14) | | Descriptor: | GLYCEROL, N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7ATW
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3) | | Descriptor: | 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-01 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AUB
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15) | | Descriptor: | 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.907 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AUH
 | | Structure of P. aeruginosa PBP3 in complex with vaborbactam | | Descriptor: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, Vaborbactam | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-03 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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7AU1
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) | | Descriptor: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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6B4D
 | | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | | Deposit date: | 2017-09-26 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.196 Å) | | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors.
ACS Med Chem Lett, 8, 2017
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6YQH
 | | GH146 beta-L-arabinofuranosidase bound to covalent inhibitor | | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Acetyl-CoA carboxylase, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-04-17 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6Y4L
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6HQY
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051 | | Descriptor: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, GLYCEROL, Histone deacetylase, ... | | Authors: | Marek, M, Shaik, T.B, Romier, C. | | Deposit date: | 2018-09-25 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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1EDN
 | | HUMAN ENDOTHELIN-1 | | Descriptor: | ENDOTHELIN-1 | | Authors: | Wallace, B.A, Janes, R.W. | | Deposit date: | 1994-09-19 | | Release date: | 1995-10-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | The crystal structure of human endothelin.
Nat.Struct.Biol., 1, 1994
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6HTH
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5 | | Descriptor: | 4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-04 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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6HU3
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor | | Descriptor: | 1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-05 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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6HSF
 | | Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051 | | Descriptor: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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6HSH
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with Quisinostat | | Descriptor: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.545 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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