3BAP
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7PC2
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![BU of 7pc2 by Molmil](/molmil-images/mine/7pc2) | HIV-1 Env (BG505 SOSIP.664) in complex with the IgA bNAb 7-269 and the antibody 3BNC117. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3BNC IgG Fab heavy chain, ... | Authors: | Fernandez, I, Bontems, F, Pehau-Arnaudet, G, Rey, F. | Deposit date: | 2021-08-03 | Release date: | 2022-02-23 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Epitope convergence of broadly HIV-1 neutralizing IgA and IgG antibody lineages in a viremic controller. J.Exp.Med., 219, 2022
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1G7G
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![BU of 1g7g by Molmil](/molmil-images/mine/1g7g) | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 | Descriptor: | 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | Deposit date: | 2000-11-10 | Release date: | 2001-06-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action. Biochemistry, 40, 2001
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1FTP
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5KK0
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![BU of 5kk0 by Molmil](/molmil-images/mine/5kk0) | Synechocystis ACO mutant - T136A | Descriptor: | Apocarotenoid-15,15'-oxygenase, CHLORIDE ION, FE (II) ION | Authors: | Sui, X, Kiser, P.D, Palczewski, K. | Deposit date: | 2016-06-20 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Utilization of Dioxygen by Carotenoid Cleavage Oxygenases. J.Biol.Chem., 290, 2015
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3C0N
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![BU of 3c0n by Molmil](/molmil-images/mine/3c0n) | Crystal structure of the proaerolysin mutant Y221G at 2.2 A | Descriptor: | Aerolysin | Authors: | Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G. | Deposit date: | 2008-01-21 | Release date: | 2008-02-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism. Nat.Chem.Biol., 9, 2013
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5JD9
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![BU of 5jd9 by Molmil](/molmil-images/mine/5jd9) | Bacillus cereus CotH kinase | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Spore coat protein H | Authors: | Tomchick, D.R, Tagliabracci, V.S, Sreelatha, A. | Deposit date: | 2016-04-15 | Release date: | 2016-05-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Phosphorylation of spore coat proteins by a family of atypical protein kinases. Proc.Natl.Acad.Sci.USA, 113, 2016
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7OG5
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5JLZ
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![BU of 5jlz by Molmil](/molmil-images/mine/5jlz) | Crystal structure of HLA-DRB1*04:01 in complex with modified alpha-enolase peptide 26-40 with citrulline at the position 32 | Descriptor: | Alpha-enolase, HLA class II histocompatibility antigen, DR alpha chain, ... | Authors: | Dubnovitsky, A, Kozhukh, G, Sandalova, T, Achour, A. | Deposit date: | 2016-04-28 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Functional and Structural Characterization of a Novel HLA-DRB1*04:01-Restricted alpha-Enolase T Cell Epitope in Rheumatoid Arthritis. Front Immunol, 7, 2016
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7OGG
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![BU of 7ogg by Molmil](/molmil-images/mine/7ogg) | Nse5/6 complex | Descriptor: | DNA repair protein KRE29,DNA repair protein KRE29,DNA repair protein KRE29, Non-structural maintenance of chromosome element 5,Non-structural maintenance of chromosome element 5,Non-structural maintenance of chromosome element 5 | Authors: | Basquin, J, Taschner, M, Gruber, S. | Deposit date: | 2021-05-06 | Release date: | 2021-07-07 | Last modified: | 2021-08-11 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Nse5/6 inhibits the Smc5/6 ATPase and modulates DNA substrate binding. Embo J., 40, 2021
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2E9O
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![BU of 2e9o by Molmil](/molmil-images/mine/2e9o) | Structure of h-CHK1 complexed with AA582939 | Descriptor: | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-26 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors. Bioorg.Med.Chem., 15, 2007
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4AMI
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![BU of 4ami by Molmil](/molmil-images/mine/4ami) | Turkey beta1 adrenergic receptor with stabilising mutations and bound biased agonist bucindolol | Descriptor: | 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile, BETA-1 ADRENERGIC RECEPTOR, HEGA-10 | Authors: | Warne, T, Edwards, P.C, Leslie, A.G, Tate, C.G. | Deposit date: | 2012-03-11 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal Structures of a Stabilized Beta1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol Structure, 20, 2012
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2E9V
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![BU of 2e9v by Molmil](/molmil-images/mine/2e9v) | Structure of h-CHK1 complexed with A859017 | Descriptor: | 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-27 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors To be Published
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5JH6
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![BU of 5jh6 by Molmil](/molmil-images/mine/5jh6) | Crystal structure of TL10-92 bound to TAK1-TAB1 | Descriptor: | 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate, Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Authors: | Gurbani, D, Westover, K.D. | Deposit date: | 2016-04-20 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.365 Å) | Cite: | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
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5EDS
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![BU of 5eds by Molmil](/molmil-images/mine/5eds) | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2015-10-21 | Release date: | 2015-12-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors. J.Med.Chem., 59, 2016
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5J1F
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5JD7
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![BU of 5jd7 by Molmil](/molmil-images/mine/5jd7) | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP | Descriptor: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1 | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | Deposit date: | 2016-04-15 | Release date: | 2017-08-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Structural Basis of Analog Specificity in PKG I and II. ACS Chem. Biol., 12, 2017
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7OAJ
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![BU of 7oaj by Molmil](/molmil-images/mine/7oaj) | Crystal structure of pseudokinase CASK in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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7OAI
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![BU of 7oai by Molmil](/molmil-images/mine/7oai) | Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 | Descriptor: | 1,2-ETHANEDIOL, 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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7OAK
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![BU of 7oak by Molmil](/molmil-images/mine/7oak) | Crystal structure of pseudokinase CASK in complex with compound 26 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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7OAL
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![BU of 7oal by Molmil](/molmil-images/mine/7oal) | Crystal structure of pseudokinase CASK in complex with compound 25 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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5J8U
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![BU of 5j8u by Molmil](/molmil-images/mine/5j8u) | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-08 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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3BEL
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![BU of 3bel by Molmil](/molmil-images/mine/3bel) | X-ray structure of EGFR in complex with oxime inhibitor | Descriptor: | 4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime, Epidermal growth factor receptor, PHOSPHATE ION | Authors: | Abad, M.C, Xu, G, Neeper, M.P, Struble, G.T, Gaul, M.D, Connolly, P.J. | Deposit date: | 2007-11-19 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases. Bioorg.Med.Chem.Lett., 18, 2008
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5KWW
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![BU of 5kww by Molmil](/molmil-images/mine/5kww) | Crystal Structure of Inhibitor JNJ-53718678 In Complex with Prefusion RSV F Glycoprotein | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one, ... | Authors: | McLellan, J.S, Battles, M.B, Arnoult, E, Roymans, D, Langedijk, J.P. | Deposit date: | 2016-07-19 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Therapeutic efficacy of a respiratory syncytial virus fusion inhibitor. Nat Commun, 8, 2017
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6IRI
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