3W1B
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2GEB
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1YC4
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![BU of 1yc4 by Molmil](/molmil-images/mine/1yc4) | Crystal structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles | Descriptor: | 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE, Heat shock protein HSP 90-alpha | Authors: | Kreusch, A, Han, S, Brinker, A, Zhou, V, Choi, H, He, Y, Lesley, S.A, Caldwell, J, Gu, X. | Deposit date: | 2004-12-21 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg.Med.Chem.Lett., 15, 2005
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1YC3
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![BU of 1yc3 by Molmil](/molmil-images/mine/1yc3) | Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles | Descriptor: | 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID, Heat shock protein HSP 90-alpha | Authors: | Kreusch, A, Han, S, Brinker, A, Zhou, V, Choi, H, He, Y, Lesley, S.A, Caldwell, J, Gu, X. | Deposit date: | 2004-12-21 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg.Med.Chem.Lett., 15, 2005
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1YC1
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![BU of 1yc1 by Molmil](/molmil-images/mine/1yc1) | Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles | Descriptor: | 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID, Heat shock protein HSP 90-alpha | Authors: | Kreusch, A, Han, S, Brinker, A, Zhou, V, Choi, H, He, Y, Lesley, S.A, Caldwell, J, Gu, X. | Deposit date: | 2004-12-21 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg.Med.Chem.Lett., 15, 2005
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5J9F
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![BU of 5j9f by Molmil](/molmil-images/mine/5j9f) | Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183) | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong, J, Deis, S.M, Dann III, C.E. | Deposit date: | 2016-04-09 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis. J.Med.Chem., 59, 2016
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5XBO
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![BU of 5xbo by Molmil](/molmil-images/mine/5xbo) | Lanthanoid tagging via an unnatural amino acid for protein structure characterization | Descriptor: | Polyubiquitin-B, TERBIUM(III) ION, UV excision repair protein RAD23 homolog A | Authors: | Jiang, W, Gu, X, Dong, X, Tang, C. | Deposit date: | 2017-03-21 | Release date: | 2017-05-31 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Lanthanoid tagging via an unnatural amino acid for protein structure characterization J. Biomol. NMR, 67, 2017
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5UBT
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![BU of 5ubt by Molmil](/molmil-images/mine/5ubt) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Sack, J.S. | Deposit date: | 2016-12-21 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5UBR
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![BU of 5ubr by Molmil](/molmil-images/mine/5ubr) | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Sack, J.S. | Deposit date: | 2016-12-21 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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8FBY
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5CL1
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![BU of 5cl1 by Molmil](/molmil-images/mine/5cl1) | Complex structure of Norrin with human Frizzled 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-4, Maltose-binding periplasmic protein,Norrin | Authors: | Wang, Z, Ke, J, Shen, G, Cheng, Z, Xu, H.E, Xu, W. | Deposit date: | 2015-07-16 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural basis of the Norrin-Frizzled 4 interaction. Cell Res., 25, 2015
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5CF8
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![BU of 5cf8 by Molmil](/molmil-images/mine/5cf8) | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | Descriptor: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. Acs Med.Chem.Lett., 6, 2015
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6LLC
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![BU of 6llc by Molmil](/molmil-images/mine/6llc) | Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma | Descriptor: | 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1, ... | Authors: | Ye, K, Li, H. | Deposit date: | 2019-12-23 | Release date: | 2020-11-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma. J Hematol Oncol, 13, 2020
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6LLB
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![BU of 6llb by Molmil](/molmil-images/mine/6llb) | Crystal structure of mpy-RNase J (mutant S247A), an archaeal RNase J from Methanolobus psychrophilus R15, in complex with 6 nt RNA | Descriptor: | MPY-RNase J, RNA (5'-R(P*AP*AP*AP*AP*AP*A)-3'), SULFATE ION, ... | Authors: | Li, D.F, Hou, Y.J, Guo, L. | Deposit date: | 2019-12-22 | Release date: | 2020-01-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A newly identified duplex RNA unwinding activity of archaeal RNase J depends on processive exoribonucleolysis coupled steric occlusion by its structural archaeal loops. Rna Biol., 17, 2020
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6LLX
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7WHK
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![BU of 7whk by Molmil](/molmil-images/mine/7whk) | The state 3 complex structure of Omicron spike with Bn03 (2-up RBD, 5 nanobodies) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bn03_nano1, Bn03_nano2, ... | Authors: | Zhan, W.Q, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2021-12-30 | Release date: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.01 Å) | Cite: | Broad neutralization of SARS-CoV-2 variants by an inhalable bispecific single-domain antibody. Cell, 185, 2022
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7WHI
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![BU of 7whi by Molmil](/molmil-images/mine/7whi) | The state 2 complex structure of Omicron spike with Bn03 (2-up RBD, 4 nanobodies) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bn03_nano1, Bn03_nano2, ... | Authors: | Zhan, W.Q, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2021-12-30 | Release date: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Broad neutralization of SARS-CoV-2 variants by an inhalable bispecific single-domain antibody. Cell, 185, 2022
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7WHJ
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![BU of 7whj by Molmil](/molmil-images/mine/7whj) | The state 1 complex structure of Omicron spike with Bn03 (1-up RBD, 3 nanobodies) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bn03_nano1, Bn03_nano2, ... | Authors: | Zhan, W.Q, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2021-12-30 | Release date: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Broad neutralization of SARS-CoV-2 variants by an inhalable bispecific single-domain antibody. Cell, 185, 2022
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7UYB
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![BU of 7uyb by Molmil](/molmil-images/mine/7uyb) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYC
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![BU of 7uyc by Molmil](/molmil-images/mine/7uyc) | Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYA
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![BU of 7uya by Molmil](/molmil-images/mine/7uya) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYD
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![BU of 7uyd by Molmil](/molmil-images/mine/7uyd) | Inhibitor bound VIM1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7ENQ
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![BU of 7enq by Molmil](/molmil-images/mine/7enq) | Crystal structure of human NAMPT in complex with compound NAT | Descriptor: | 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Wang, G, Wu, C, Liu, M, Yao, H, Li, C, Wang, L, Tang, Y. | Deposit date: | 2021-04-19 | Release date: | 2022-05-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.204966 Å) | Cite: | Discovery of small-molecule activators of nicotinamide phosphoribosyltransferase (NAMPT) and their preclinical neuroprotective activity. Cell Res., 32, 2022
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7UHY
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![BU of 7uhy by Molmil](/molmil-images/mine/7uhy) | Human GATOR2 complex | Descriptor: | GATOR complex protein MIOS, GATOR complex protein WDR24, GATOR complex protein WDR59, ... | Authors: | Rogala, K.B, Valenstein, M.L, Lalgudi, P.V. | Deposit date: | 2022-03-27 | Release date: | 2022-07-20 | Last modified: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Structure of the nutrient-sensing hub GATOR2. Nature, 607, 2022
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