6J6M
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![BU of 6j6m by Molmil](/molmil-images/mine/6j6m) | Co-crystal structure of BTK kinase domain with Zanubrutinib | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | Authors: | Zhou, X, Hong, Y. | Deposit date: | 2019-01-15 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 62, 2019
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2V59
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2V58
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![BU of 2v58 by Molmil](/molmil-images/mine/2v58) | CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | Descriptor: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | Authors: | Mochalkin, I, Miller, J.R. | Deposit date: | 2008-10-02 | Release date: | 2009-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.USA, 106, 2009
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3GAD
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![BU of 3gad by Molmil](/molmil-images/mine/3gad) | Structure of apomif | Descriptor: | ACETIC ACID, Macrophage migration inhibitory factor-like protein, SULFATE ION | Authors: | Zhou, Y.-F, Su, X.-D, Shao, D, Wang, H. | Deposit date: | 2009-02-17 | Release date: | 2009-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and functional comparison of MIF ortholog from Plasmodium yoelii with MIF from its rodent host Mol.Immunol., 47, 2010
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2V5A
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3GAC
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![BU of 3gac by Molmil](/molmil-images/mine/3gac) | Structure of mif with HPP | Descriptor: | 3-(4-HYDROXY-PHENYL)PYRUVIC ACID, ACETIC ACID, Macrophage migration inhibitory factor-like protein, ... | Authors: | Zhou, Y.-F, Su, X.-D, Shao, D, Wang, H. | Deposit date: | 2009-02-17 | Release date: | 2009-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and functional comparison of MIF ortholog from Plasmodium yoelii with MIF from its rodent host Mol.Immunol., 47, 2010
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8FHS
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![BU of 8fhs by Molmil](/molmil-images/mine/8fhs) | Human L-type voltage-gated calcium channel Cav1.2 in the presence of amiodarone and sofosbuvir at 3.3 Angstrom resolution | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2022-12-15 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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6VJT
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6XZ9
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![BU of 6xz9 by Molmil](/molmil-images/mine/6xz9) | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | Descriptor: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | Deposit date: | 2020-02-03 | Release date: | 2020-06-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem., 63, 2020
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3NKS
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![BU of 3nks by Molmil](/molmil-images/mine/3nks) | Structure of human protoporphyrinogen IX oxidase | Descriptor: | 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Shen, Y. | Deposit date: | 2010-06-21 | Release date: | 2011-04-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural insight into human variegate porphyria disease Faseb J., 25, 2011
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5GS4
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![BU of 5gs4 by Molmil](/molmil-images/mine/5gs4) | Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | Descriptor: | ARG-IAS-ILE-LEU-DNP-ARG-LEU-LEU-GLN, ESTRADIOL, Estrogen receptor, ... | Authors: | Xie, M, Wang, T, Li, Z.-G. | Deposit date: | 2016-08-13 | Release date: | 2017-08-30 | Last modified: | 2018-07-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Inhibition of ER alpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides J. Med. Chem., 60, 2017
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6XZ8
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![BU of 6xz8 by Molmil](/molmil-images/mine/6xz8) | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | Descriptor: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | Deposit date: | 2020-02-03 | Release date: | 2020-06-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem., 63, 2020
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8DD5
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![BU of 8dd5 by Molmil](/molmil-images/mine/8dd5) | Crystal structure of KAT6A in complex with inhibitor CTx-648 (PF-9363) | Descriptor: | 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide, Histone acetyltransferase KAT6A, ZINC ION | Authors: | Greasley, S.E, Johnson, E, Brodsky, O. | Deposit date: | 2022-06-17 | Release date: | 2023-07-05 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Targeting KAT6A/KAT6B dependencies in breast cancer with a novel selective, orally bioavailable KAT6 inhibitor, CTx-648/PF-9363 To Be Published
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5GTR
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6O2Y
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![BU of 6o2y by Molmil](/molmil-images/mine/6o2y) | Crystal structure of IDH1 R132H mutant in complex with compound 24 | Descriptor: | 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile, BETA-MERCAPTOETHANOL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-02-25 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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7YG3
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![BU of 7yg3 by Molmil](/molmil-images/mine/7yg3) | Crystal structure of HLA-B*13:01 | Descriptor: | ARG-GLN-ASP-ILE-LEU-ASP-LEU-TRP-ILE, Beta-2-microglobulin, MHC class I antigen | Authors: | Wang, H.S, Ouyang, S.Y. | Deposit date: | 2022-07-11 | Release date: | 2023-07-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and structural characteristics of HLA-B*13:01-mediated specific T cells reaction in dapsone-induced drug hypersensitivity. J.Biomed.Sci., 29, 2022
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4WQ6
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![BU of 4wq6 by Molmil](/molmil-images/mine/4wq6) | The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Li, D, Wang, W. | Deposit date: | 2014-10-21 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility. Bioorg.Med.Chem.Lett., 25, 2015
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6ORO
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![BU of 6oro by Molmil](/molmil-images/mine/6oro) | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab874NHP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab874NHP antibody Fab heavy chain, ... | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | Deposit date: | 2019-04-30 | Release date: | 2019-06-12 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques. Nature, 570, 2019
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6ORN
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![BU of 6orn by Molmil](/molmil-images/mine/6orn) | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch bNAb 10-1074 | Descriptor: | 10-1074 antibody Fab heavy chain, 10-1074 antibody Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | Deposit date: | 2019-04-30 | Release date: | 2019-06-12 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.05 Å) | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques. Nature, 570, 2019
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7MY3
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6ORQ
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![BU of 6orq by Molmil](/molmil-images/mine/6orq) | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab275MUR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab275MUR antibody Fab heavy chain, ... | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | Deposit date: | 2019-04-30 | Release date: | 2019-06-12 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques. Nature, 570, 2019
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6ORP
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![BU of 6orp by Molmil](/molmil-images/mine/6orp) | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab897NHP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab897NHP antibody Fab heavy chain, ... | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | Deposit date: | 2019-04-30 | Release date: | 2019-06-12 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques. Nature, 570, 2019
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6P3P
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![BU of 6p3p by Molmil](/molmil-images/mine/6p3p) | Crystal structure of Mcl-1 in complex with compound 65 | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate | Authors: | Toms, A.V, Follows, B. | Deposit date: | 2019-05-24 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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7MY2
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6LJ9
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![BU of 6lj9 by Molmil](/molmil-images/mine/6lj9) | |