7P3Z
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9FQI
| E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQJ
| E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.563 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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9FQH
| E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2024-06-17 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.786 Å) | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design. J.Med.Chem., 67, 2024
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3M3Q
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3M3C
| Crystal Structure of Agrocybe aegerita lectin AAL complexed with p-Nitrophenyl TF disaccharide | Descriptor: | Anti-tumor lectin, P-NITROPHENOL, SULFATE ION, ... | Authors: | Feng, L, Li, D, Wang, D. | Deposit date: | 2010-03-09 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into the recognition mechanism between an antitumor galectin AAL and the Thomsen-Friedenreich antigen Faseb J., 24, 2010
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3M3O
| Crystal Structure of Agrocybe aegerita lectin AAL mutant R85A complexed with p-Nitrophenyl TF disaccharide | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-tumor lectin, P-NITROPHENOL, ... | Authors: | Feng, L, Li, D, Wang, D. | Deposit date: | 2010-03-09 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into the recognition mechanism between an antitumor galectin AAL and the Thomsen-Friedenreich antigen Faseb J., 24, 2010
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8XVJ
| Cryo-EM structure of ETAR bound with Macitentan | Descriptor: | 6-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-~{N}-(propylsulfamoyl)pyrimidin-4-amine, Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, anti-BRIL Fab Heavy chain, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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8XVK
| Cryo-EM structure of ETAR bound with Ambrisentan | Descriptor: | (2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid, Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, anti-BRIL Fab Heavy chain, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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8XVL
| Cryo-EM structure of ETAR bound with Zibotentan | Descriptor: | Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, anti-BRIL Fab Heavy chain, anti-BRIL Fab Light chain, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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8XVI
| Cryo-EM structure of ETAR bound with Endothelin1 | Descriptor: | Endoglucanase H,Endothelin-1 receptor, Endothelin-1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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8XVH
| Cryo-EM structure of ETBR bound with Endothelin1 | Descriptor: | Endothelin-1, Exo-alpha-sialidase,Endothelin receptor type B, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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8XVE
| Cryo-EM structure of ETBR bound with BQ3020 | Descriptor: | BQ3020, Exo-alpha-sialidase,Endothelin receptor type B, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | Deposit date: | 2024-01-15 | Release date: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis of antagonist selectivity in endothelin receptors. Cell Discov, 10, 2024
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4UMX
| IDH1 R132H in complex with cpd 1 | Descriptor: | 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, ... | Authors: | Mathieu, M, Marquette, J.P. | Deposit date: | 2014-05-22 | Release date: | 2014-11-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule. J.Biol.Chem., 290, 2015
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6JXT
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6JX0
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6AKS
| Cryo-EM structure of CVA10 mature virus | Descriptor: | SPHINGOSINE, VP1, VP2, ... | Authors: | Zhu, L, Sun, Y, Fan, J.Y, Zhu, B, Cao, L, Gao, Q, Zhang, Y.J, Liu, H.R, Rao, Z.H, Wang, X.X. | Deposit date: | 2018-09-03 | Release date: | 2019-01-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structures of Coxsackievirus A10 unveil the molecular mechanisms of receptor binding and viral uncoating. Nat Commun, 9, 2018
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6JWL
| Crystal structure of EGFR 696-1022 L858R in complex with AZD9291 | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | Authors: | Yun, C.H, Zhu, S.J, Yan, X.E. | Deposit date: | 2019-04-21 | Release date: | 2020-04-22 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.551 Å) | Cite: | Structural Basis of AZD9291 Selectivity for EGFR T790M. J.Med.Chem., 63, 2020
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4W6E
| Human Tankyrase 1 with small molecule inhibitor | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-20 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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3CTJ
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8ZPS
| Cryo-EM structure of prolactin-releasing peptide recognition with Gi | Descriptor: | 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, Guanine nucleotide-binding protein G(s) subunit alpha-1, ... | Authors: | Zhao, L, Li, Y, Yuan, Q, Xu, H.E. | Deposit date: | 2024-05-31 | Release date: | 2024-09-25 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Molecular mechanism of prolactin-releasing peptide recognition and signaling via its G protein-coupled receptor. Cell Discov, 10, 2024
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5ZXK
| Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophilin subfamily 3 member A1 | Authors: | Yang, Y.Y, Liu, W.D, Chen, C.C, Guo, R.T, Zhang, Y.H. | Deposit date: | 2018-05-21 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation. Immunity, 50, 2019
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7TB4
| Cryo-EM structure of the spike of SARS-CoV-2 Omicron variant of concern | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Surface glycoprotein | Authors: | Zhou, T, Tsybovsky, T, Kwong, P.D. | Deposit date: | 2021-12-21 | Release date: | 2022-01-12 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Antibodies with potent and broad neutralizing activity against antigenically diverse and highly transmissible SARS-CoV-2 variants. Biorxiv, 2021
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8HET
| Crystal structure of CTSL in complex with E64d | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HEI
| Crystal structure of CTSB in complex with E64d | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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