5S9O
 
 | | CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
|
|
5S9P
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
|
|
5S9Q
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
|
|
8YJY
 | |
7CC9
 | | Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA | | Descriptor: | ACETATE ION, DNA (5'-D(*GP*GP*CP*GP*GS*CP*CP*C)-3'), DNA (5'-D(*GP*GP*GP*CP*CP*GP*CP*C)-3'), ... | | Authors: | Yu, H, Zhao, G, Gan, J, Liu, G, Wu, G, He, X. | | Deposit date: | 2020-06-16 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.063 Å) | | Cite: | DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses.
Nucleic Acids Res., 48, 2020
|
|
7CCJ
 | | Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA | | Descriptor: | DNA (5'-D(*GP*GP*AP*TP*CP*AP*TP*C)-3'), HNHc domain-containing protein | | Authors: | Yu, H, Zhao, G, Gan, J, Liu, G, Wu, G, He, X. | | Deposit date: | 2020-06-17 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses.
Nucleic Acids Res., 48, 2020
|
|
5GZR
 | | Zika virus E protein complexed with a neutralizing antibody Z23-Fab | | Descriptor: | Z23 Fab heavy chain, Z23 Fab light chain, structural protein E, ... | | Authors: | Gao, G.G, Shi, Y, Peng, R, Liu, S. | | Deposit date: | 2016-10-01 | | Release date: | 2016-11-30 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (9.4 Å) | | Cite: | Molecular determinants of human neutralizing antibodies isolated from a patient infected with Zika virus
Sci Transl Med, 8, 2016
|
|
6O8I
 | | BTK In Complex With Inhibitor | | Descriptor: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Pokross, M, Tebben, A.J, Watterson, S.H. | | Deposit date: | 2019-03-11 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK).
J. Med. Chem., 62, 2019
|
|
8XAW
 | |
8XAY
 | |
8XAX
 | |
8XAU
 | | Cryo-EM structure of HerA | | Descriptor: | ATP-binding protein | | Authors: | Wang, Y, Deng, Z. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-05 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Molecular and structural basis of an ATPase-nuclease dual-enzyme anti-phage defense complex.
Cell Res., 34, 2024
|
|
8XAV
 | | Cryo-EM structure of an anti-phage defense complex | | Descriptor: | ATP-binding protein, DUF4297 | | Authors: | Wang, Y, Deng, Z. | | Deposit date: | 2023-12-05 | | Release date: | 2024-06-05 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Molecular and structural basis of an ATPase-nuclease dual-enzyme anti-phage defense complex.
Cell Res., 34, 2024
|
|
7CBQ
 | | Crystal structure of PDE4D catalytic domain in complex with Apremilast | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2020-06-13 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment.
Eur.J.Med.Chem., 211, 2021
|
|
7CBJ
 | | Crystal structure of PDE4D catalytic domain in complex with compound 36 | | Descriptor: | (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment.
Eur.J.Med.Chem., 211, 2021
|
|
7BZB
 | |
7BZC
 | | Crystal structure of plant sesterterpene synthase AtTPS18 complexed with farnesyl thiolodiphosphate (FSPP) | | Descriptor: | MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE, Terpenoid synthase 18 | | Authors: | Li, J.X, Wang, G.D, Zhang, P. | | Deposit date: | 2020-04-27 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Molecular Basis for Sesterterpene Diversity Produced by Plant Terpene Synthases.
Plant Commun., 1, 2020
|
|
8X43
 | | human KCNQ2-CaM-Ebio1-S1 complex in the presence of PIP2 | | Descriptor: | Calmodulin-1, N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Ma, D, Guo, J. | | Deposit date: | 2023-11-15 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A small-molecule activation mechanism that directly opens the KCNQ2 channel.
Nat.Chem.Biol., 20, 2024
|
|
8XGC
 | | Structure of yeast replisome associated with FACT and histone hexamer, Composite map | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division control protein 45, Chromosome segregation in meiosis protein 3, ... | | Authors: | Li, N, Gao, Y, Yu, D, Gao, N, Zhai, Y. | | Deposit date: | 2023-12-15 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Parental histone transfer caught at the replication fork.
Nature, 627, 2024
|
|
7CJM
 | | SARS CoV-2 PLpro in complex with GRL0617 | | Descriptor: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, ZINC ION | | Authors: | Fu, Z, Huang, H. | | Deposit date: | 2020-07-11 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery.
Nat Commun, 12, 2021
|
|
8EME
 | | EGFR(T790M/V948R) in complex with ZNL-0056 | | Descriptor: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-10-18 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality.
Acs Cent.Sci., 10, 2024
|
|
5JWC
 | | Structure of NDH2 from plasmodium falciparum in complex with RYL-552 | | Descriptor: | 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | | Authors: | Yu, Y. | | Deposit date: | 2016-05-12 | | Release date: | 2017-03-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
J. Med. Chem., 60, 2017
|
|
4NWK
 | | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | | Authors: | Muckelbauer, J.K, Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
|
|
7MF1
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 47D1 Fab heavy chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2021-04-08 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2.
Cell Rep, 35, 2021
|
|
4NWL
 | | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | | Authors: | Muckelbauer, J.K, Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
|
|
