7DH5
 
 | | Dog beta3 adrenergic receptor bound to mirabegron in complex with a miniGs heterotrimer | | Descriptor: | 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide, Beta-3 adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Shihoya, W, Yamashita, K, Nureki, O. | | Deposit date: | 2020-11-12 | | Release date: | 2021-08-04 | | Last modified: | 2021-08-18 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Cryo-EM structure of the beta 3-adrenergic receptor reveals the molecular basis of subtype selectivity.
Mol.Cell, 81, 2021
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7DBM
 | | HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V:DNA:dGTP ternary complex | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2020-10-21 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Biochemical and Structural Properties of Entecavir-Resistant Hepatitis B Virus Polymerase with L180M/M204V Mutations.
J.Virol., 95, 2021
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6LN4
 | | Estrogen-related receptor beta(ERR2) in complex with PGC1a-2a | | Descriptor: | 10-mer from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Steroid hormone receptor ERR2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2019-12-28 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural Insights into the Specificity of Ligand Binding and Coactivator Assembly by Estrogen-Related Receptor beta.
J.Mol.Biol., 432, 2020
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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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6LNL
 | | ASFV core shell protein p15 | | Descriptor: | 60 kDa polyprotein | | Authors: | Guo, F, Shi, Y, Peng, G. | | Deposit date: | 2019-12-30 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9286 Å) | | Cite: | The structural basis of African swine fever virus core shell protein p15 binding to DNA.
Faseb J., 35, 2021
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6M2U
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6LSB
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5MAH
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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7DPQ
 | | HIV-1 Protease D30N mutant | | Descriptor: | Protease | | Authors: | Bihani, S.C, Hosur, M.V. | | Deposit date: | 2020-12-21 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease.
J.Biomol.Struct.Dyn., 2021
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7DOZ
 | | HIV-1 Protease D30N mutant in complex with Nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, Protease | | Authors: | Bihani, S.C, Hosur, M.V. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease.
J.Biomol.Struct.Dyn., 2021
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5MAF
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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7DDC
 | | Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine | | Descriptor: | 3C-like proteinase, Tafenoquine | | Authors: | Chen, Y, Wang, Y.C, Yang, C.S, Hung, M.C. | | Deposit date: | 2020-10-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.175 Å) | | Cite: | Tafenoquine and its derivatives as inhibitors for the severe acute respiratory syndrome coronavirus 2.
J.Biol.Chem., 298, 2022
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6LW2
 | | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2020-02-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis.
J.Med.Chem., 63, 2020
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6EVV
 | | X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of potassium ions. | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Russo Krauss, I, Sica, F. | | Deposit date: | 2017-11-02 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Several structural motifs cooperate in determining the highly effective anti-thrombin activity of NU172 aptamer.
Nucleic Acids Res., 46, 2018
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6LS6
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7XI7
 | | Human dihydrofolate reductase complexed with P39 | | Descriptor: | 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | | Authors: | Vanichtanankul, J, Saeyang, T, Kamchonwongpaisan, S, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2022-04-12 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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5N49
 | | BRPF2 in complex with Compound 7 | | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | | Deposit date: | 2017-02-10 | | Release date: | 2017-05-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
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5N6C
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with NAD and L-Tartrate | | Descriptor: | D-3-phosphoglycerate dehydrogenase, L(+)-TARTARIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Unterlass, J.E, Basle, A, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights into the enzymatic activity and potential substrate promiscuity of human 3-phosphoglycerate dehydrogenase (PHGDH).
Oncotarget, 8, 2017
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6G4Q
 | | Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2 | | Descriptor: | 1,2-ETHANEDIOL, Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial, ... | | Authors: | Bailey, H.J, Shrestha, L, Rembeza, E, Sorrell, F.J, Newman, J, Strain-Damerell, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2018-03-28 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2
To Be Published
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5MAI
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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6GN7
 | | X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of sodium ions. | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Russo Krauss, I, Sica, F. | | Deposit date: | 2018-05-30 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Several structural motifs cooperate in determining the highly effective anti-thrombin activity of NU172 aptamer.
Nucleic Acids Res., 46, 2018
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7WOK
 | | Crystal structure of HSA soaked with cisplatin for one week | | Descriptor: | Albumin, Cisplatin, PHOSPHATE ION | | Authors: | Chen, S.L, Yuan, C, Jiang, L.G, Luo, Z.P, Huang, M.D. | | Deposit date: | 2022-01-21 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystallographic analysis of interaction between cisplatin and human serum albumin: Effect of fatty acid.
Int.J.Biol.Macromol., 216, 2022
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7WOJ
 | | Crystal structure of HSA-Myr complex soaked with cisplatin for one week | | Descriptor: | Albumin, Cisplatin, MYRISTIC ACID | | Authors: | Chen, S.L, Yuan, C, Jiang, L.G, Luo, Z.P, Huang, M.D. | | Deposit date: | 2022-01-21 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Crystallographic analysis of interaction between cisplatin and human serum albumin: Effect of fatty acid.
Int.J.Biol.Macromol., 216, 2022
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5MMD
 | | TMB-1. Structural insights into TMB-1 and the role of residue 119 and 228 in substrate and inhibitor binding | | Descriptor: | CHLORIDE ION, Metallo-beta-lactamase 1, ZINC ION | | Authors: | Skagseth, S, Christopeit, T, Akhter, S, Bayer, A, Samuelsen, O, Leiros, H.-K.S. | | Deposit date: | 2016-12-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Insights into TMB-1 and the Role of Residues 119 and 228 in Substrate and Inhibitor Binding.
Antimicrob. Agents Chemother., 61, 2017
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5MAG
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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