5ED6
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![BU of 5ed6 by Molmil](/molmil-images/mine/5ed6) | crystal structure of human Hint1 H114A mutant complexing with ATP | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1 | Authors: | Wang, J, Fang, P, Guo, M. | Deposit date: | 2015-10-20 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells. Nat Commun, 10, 2019
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6C14
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![BU of 6c14 by Molmil](/molmil-images/mine/6c14) | |
6K7P
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![BU of 6k7p by Molmil](/molmil-images/mine/6k7p) | Crystal structure of human AFF4-THD domain | Descriptor: | AF4/FMR2 family member 4 | Authors: | Tang, D, Xue, Y, Li, S, Cheng, W, Duan, J, Wang, J, Qi, S. | Deposit date: | 2019-06-08 | Release date: | 2020-03-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and functional insight into the effect of AFF4 dimerization on activation of HIV-1 proviral transcription. Cell Discov, 6, 2020
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7LDG
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![BU of 7ldg by Molmil](/molmil-images/mine/7ldg) | Crystal structure of the MEILB2-BRCA2 complex | Descriptor: | Breast cancer type 2 susceptibility protein, Heat shock factor 2-binding protein | Authors: | Nandakumar, J, Pendlebury, D.F. | Deposit date: | 2021-01-13 | Release date: | 2021-08-11 | Last modified: | 2021-08-25 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Structure of a meiosis-specific complex central to BRCA2 localization at recombination sites. Nat.Struct.Mol.Biol., 28, 2021
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5GH9
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![BU of 5gh9 by Molmil](/molmil-images/mine/5gh9) | Crystal structure of CBP Bromodomain with H3K56ac peptide | Descriptor: | CREB-binding protein, Histone H3 | Authors: | Xu, L. | Deposit date: | 2016-06-19 | Release date: | 2017-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.451 Å) | Cite: | Structural insight into CBP bromodomain-mediated recognition of acetylated histone H3K56ac FEBS J., 2017
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8ECG
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![BU of 8ecg by Molmil](/molmil-images/mine/8ecg) | Complex of HMG1 with pitavastatin | Descriptor: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1, GLYCEROL, Pitavastatin | Authors: | Haywood, J, Bond, C.S. | Deposit date: | 2022-09-01 | Release date: | 2022-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | A fungal tolerance trait and selective inhibitors proffer HMG-CoA reductase as a herbicide mode-of-action. Nat Commun, 13, 2022
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3H2L
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![BU of 3h2l by Molmil](/molmil-images/mine/3h2l) | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | Descriptor: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | Authors: | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 19, 2009
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7X08
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![BU of 7x08 by Molmil](/molmil-images/mine/7x08) | S protein of SARS-CoV-2 in complex with 2G1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | Authors: | Guo, Y.Y, Zhang, Y.Y, Zhou, Q. | Deposit date: | 2022-02-21 | Release date: | 2022-03-09 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Broad ultra-potent neutralization of SARS-CoV-2 variants by monoclonal antibodies specific to the tip of RBD. Cell Discov, 8, 2022
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7K88
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![BU of 7k88 by Molmil](/molmil-images/mine/7k88) | Crystal structure of bovine RPE65 in complex with hexaethylene glycol monooctyl ether | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, FE (II) ION, Retinoid isomerohydrolase, ... | Authors: | Kiser, P.D. | Deposit date: | 2020-09-26 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy. J.Med.Chem., 64, 2021
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7K89
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7K8G
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![BU of 7k8g by Molmil](/molmil-images/mine/7k8g) | Crystal structure of bovine RPE65 in complex with 4-fluoro-MB-004 and palmitate | Descriptor: | (1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, FE (II) ION, PALMITIC ACID, ... | Authors: | Kiser, P.D. | Deposit date: | 2020-09-27 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy. J.Med.Chem., 64, 2021
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1R9H
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![BU of 1r9h by Molmil](/molmil-images/mine/1r9h) | |
7K99
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![BU of 7k99 by Molmil](/molmil-images/mine/7k99) | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor 19 | Descriptor: | (hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol, GLYCEROL, SULFATE ION, ... | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2020-09-28 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay. Bioorg.Med.Chem., 28, 2020
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7MWH
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![BU of 7mwh by Molmil](/molmil-images/mine/7mwh) | Crystal structure of BAZ2A with DNA | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, DNA (5'-D(*CP*GP*GP*AP*AP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*TP*TP*CP*CP*G)-3'), ... | Authors: | Liu, K, Dong, A, Li, Y, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-17 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Crystal structure of the BAZ2B TAM domain. Heliyon, 8, 2022
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4AGW
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![BU of 4agw by Molmil](/molmil-images/mine/4agw) | Discovery of a small molecule type II inhibitor of wild-type and gatekeeper mutants of BCR-ABL, PDGFRalpha, Kit, and Src kinases | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide, GLYCEROL, ... | Authors: | Weisberg, E, Choi, H.G, Seeliger, M, Gray, N, Griffin, J.D. | Deposit date: | 2012-02-01 | Release date: | 2012-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Small-Molecule Type II Inhibitor of Wild-Type and Gatekeeper Mutants of Bcr-Abl, Pdgfralpha, Kit, and Src Kinases: Novel Type II Inhibitor of Gatekeeper Mutants. Blood, 115, 2010
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7MK7
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![BU of 7mk7 by Molmil](/molmil-images/mine/7mk7) | Augmentor domain of augmentor-beta | Descriptor: | ALK and LTK ligand 1,Maltodextrin-binding protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Krimmer, S.G, Reshetnyak, A.V, Puleo, D.E, Schlessinger, J. | Deposit date: | 2021-04-21 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.42815185 Å) | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase. Nature, 600, 2021
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7K9A
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![BU of 7k9a by Molmil](/molmil-images/mine/7k9a) | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide, ... | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2020-09-29 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay. Bioorg.Med.Chem., 28, 2020
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2EW6
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![BU of 2ew6 by Molmil](/molmil-images/mine/2ew6) | Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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6N33
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![BU of 6n33 by Molmil](/molmil-images/mine/6n33) | Crystal structure of fms kinase domain with a small molecular inhibitor, PLX5622 | Descriptor: | 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor | Authors: | Zhang, Y. | Deposit date: | 2018-11-14 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Sustained microglial depletion with CSF1R inhibitor impairs parenchymal plaque development in an Alzheimer's disease model. Nat Commun, 10, 2019
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6JBT
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![BU of 6jbt by Molmil](/molmil-images/mine/6jbt) | Complex structure of toripalimab-Fab and PD-1 | 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, Heavy chain, ... | Authors: | Guo, L, Tan, S, Chai, Y, Qi, J, Gao, G.F, Yan, J. | Deposit date: | 2019-01-26 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Glycosylation-independent binding of monoclonal antibody toripalimab to FG loop of PD-1 for tumor immune checkpoint therapy. Mabs, 11, 2019
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2EW7
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![BU of 2ew7 by Molmil](/molmil-images/mine/2ew7) | Crystal Structure of Helicobacter Pylori peptide deformylase | Descriptor: | COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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7L0E
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![BU of 7l0e by Molmil](/molmil-images/mine/7l0e) | |
2EW5
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![BU of 2ew5 by Molmil](/molmil-images/mine/2ew5) | Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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6JKK
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![BU of 6jkk by Molmil](/molmil-images/mine/6jkk) | Crystal structure of BubR1 kinase domain | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Mitotic checkpoint control protein kinase BUB1 | Authors: | Lin, L, Ye, S, Huang, Y, Liu, X, Zhang, R, Yao, X. | Deposit date: | 2019-03-01 | Release date: | 2019-06-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | BubR1 phosphorylates CENP-E as a switch enabling the transition from lateral association to end-on capture of spindle microtubules. Cell Res., 29, 2019
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5WMD
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![BU of 5wmd by Molmil](/molmil-images/mine/5wmd) | N-terminal bromodomain of BRD4 in complex with OTX-015 | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide, Bromodomain-containing protein 4 | Authors: | Zhang, Y. | Deposit date: | 2017-07-28 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor. Cancer Discov, 8, 2018
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