8QZE
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![BU of 8qze by Molmil](/molmil-images/mine/8qze) | Heme-domain BM3 variant 21B3_F87V-A328F | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | Deposit date: | 2023-10-27 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3) Mol Catal, 557, 2024
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8K5R
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![BU of 8k5r by Molmil](/molmil-images/mine/8k5r) | CDK9/cyclin T1 in complex with KB-0742 | Descriptor: | (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine, Cyclin-T1, Cyclin-dependent kinase 9 | Authors: | Zhou, M, Li, H, Gao, H, Trotter, B.W, Freeman, D. | Deposit date: | 2023-07-24 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.751 Å) | Cite: | Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers. J.Med.Chem., 66, 2023
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7T13
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1B2B
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6NES
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![BU of 6nes by Molmil](/molmil-images/mine/6nes) | FAD-dependent monooxygenase TropB from T. stipitatus | Descriptor: | CHLORIDE ION, FAD-dependent monooxygenase tropB, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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5NK4
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![BU of 5nk4 by Molmil](/molmil-images/mine/5nk4) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2c | Descriptor: | 1,2-ETHANEDIOL, 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide, Ephrin type-A receptor 2 | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | Deposit date: | 2017-03-31 | Release date: | 2017-06-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors. ChemMedChem, 12, 2017
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8QCQ
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![BU of 8qcq by Molmil](/molmil-images/mine/8qcq) | B. subtilis ApdA-stalled ribosomal complex | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Morici, M, Wilson, D.N. | Deposit date: | 2023-08-28 | Release date: | 2024-03-20 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | RAPP-containing arrest peptides induce translational stalling by short circuiting the ribosomal peptidyltransferase activity. Nat Commun, 15, 2024
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7T2S
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![BU of 7t2s by Molmil](/molmil-images/mine/7t2s) | Structure of E. coli upec-117 Cap18 3'-5' exonuclease | Descriptor: | 3'-5' exonuclease, ACETATE ION | Authors: | Liang, Q, Richey, S.T, Ye, Q, Lau, R.K, Corbett, K.D. | Deposit date: | 2021-12-06 | Release date: | 2022-07-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure and activity of a bacterial defense-associated 3'-5' exonuclease. Protein Sci., 31, 2022
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1B6P
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![BU of 1b6p by Molmil](/molmil-images/mine/1b6p) | HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 | Descriptor: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE, RETROPEPSIN, SULFATE ION | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 1999-01-17 | Release date: | 2000-01-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease. Biochemistry, 38, 1999
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5NKB
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![BU of 5nkb by Molmil](/molmil-images/mine/5nkb) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4a | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | Deposit date: | 2017-03-31 | Release date: | 2017-06-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors. ChemMedChem, 12, 2017
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6HCV
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![BU of 6hcv by Molmil](/molmil-images/mine/6hcv) | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | Deposit date: | 2018-08-16 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc.Natl.Acad.Sci.USA, 116, 2019
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7P99
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![BU of 7p99 by Molmil](/molmil-images/mine/7p99) | Structure of human USPL1 in complex with SUMO2 | Descriptor: | SUMO-specific isopeptidase USPL1, Small ubiquitin-related modifier, ZINC ION | Authors: | Reverter, D, Ying, L. | Deposit date: | 2021-07-26 | Release date: | 2022-03-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the SUMO protease activity of the atypical ubiquitin-specific protease USPL1. Nat Commun, 13, 2022
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5W8K
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![BU of 5w8k by Molmil](/molmil-images/mine/5w8k) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | Authors: | Lukacs, C.M, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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8G2V
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![BU of 8g2v by Molmil](/molmil-images/mine/8g2v) | Cryo-EM structure of recombinant human LECT2 amyloid fibril core | Descriptor: | Leukocyte cell-derived chemotaxin-2 | Authors: | Richards, L.S, Flores, M.D, Zink, S, Schibrowsky, N.A, Sawaya, M.R, Rodriguez, J.A. | Deposit date: | 2023-02-06 | Release date: | 2023-08-16 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.715 Å) | Cite: | Cryo-EM structure of a human LECT2 amyloid fibril reveals a network of polar ladders at its core. Structure, 31, 2023
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6XJK
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![BU of 6xjk by Molmil](/molmil-images/mine/6xjk) | JAK2 JH2 in complex with JAK067 | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-06-24 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.023508 Å) | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms. J Chem Theory Comput, 16, 2020
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7LO0
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![BU of 7lo0 by Molmil](/molmil-images/mine/7lo0) | Structure of human ASF1a in complex with a TLK2 peptide | Descriptor: | Histone chaperone ASF1A, Serine/threonine-protein kinase tousled-like 2 | Authors: | Simon, B, Calderwood, D, Turk, B.E, Boggon, T.J. | Deposit date: | 2021-02-08 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Tousled-like kinase 2 targets ASF1 histone chaperones through client mimicry. Nat Commun, 13, 2022
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6XZ3
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![BU of 6xz3 by Molmil](/molmil-images/mine/6xz3) | Crystal structure of TLNRD1 4-helix bundle | Descriptor: | 1,2-ETHANEDIOL, Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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8SV7
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6XKX
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![BU of 6xkx by Molmil](/molmil-images/mine/6xkx) | R. capsulatus CIII2CIV tripartite super-complex, conformation A (SC-1A) | Descriptor: | COPPER (II) ION, Cbb3-type cytochrome c oxidase subunit CcoP,Cytochrome c-type cyt cy, Cytochrome b, ... | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | Deposit date: | 2020-06-27 | Release date: | 2020-12-30 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (6.1 Å) | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes. Nat Commun, 12, 2021
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4ZS9
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![BU of 4zs9 by Molmil](/molmil-images/mine/4zs9) | Raffinose and panose binding protein from Bifidobacterium animalis subsp. lactis Bl-04, bound with raffinose | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Sugar binding protein of ABC transporter system, ... | Authors: | Fredslund, F, Ejby, M, Andersen, J.M, Slotboom, D.J, Abou Hachem, M. | Deposit date: | 2015-05-13 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | An ATP Binding Cassette Transporter Mediates the Uptake of alpha-(1,6)-Linked Dietary Oligosaccharides in Bifidobacterium and Correlates with Competitive Growth on These Substrates. J. Biol. Chem., 291, 2016
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8RI9
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![BU of 8ri9 by Molmil](/molmil-images/mine/8ri9) | Late alpha-Synuclein fibril structure from liquid-liquid phase separations. | Descriptor: | Alpha-synuclein | Authors: | De Simone, A, Barritt, J.D, Chen, S, Cascella, R, Cecchi, C, Bigi, A, Jarvis, J.A, Chiti, F, Dobson, C.M, Fusco, G. | Deposit date: | 2023-12-18 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure-Toxicity Relationship in Intermediate Fibrils from alpha-Synuclein Condensates. J.Am.Chem.Soc., 146, 2024
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6Q7T
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![BU of 6q7t by Molmil](/molmil-images/mine/6q7t) | ERK2 mini-fragment binding | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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8VM2
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![BU of 8vm2 by Molmil](/molmil-images/mine/8vm2) | Crystal Structure of NRAS Q61K bound to GTP | Descriptor: | GTPase NRas, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Gebregiworgis, T, Chan, J.Y.L, Kuntz, D.A, Prive, G.G, Marshall, C.B, Ikura, M. | Deposit date: | 2024-01-12 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Crystal structure of NRAS Q61K with a ligand-induced pocket near switch II. Eur J Cell Biol, 103, 2024
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6XUF
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![BU of 6xuf by Molmil](/molmil-images/mine/6xuf) | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21 | Descriptor: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | Authors: | Marsh, M.E, Scott, D.E, Hyvonen, M.E. | Deposit date: | 2020-01-19 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.241 Å) | Cite: | Optimising crystallographic systems for structure-guided drug discovery To be published
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5NOM
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![BU of 5nom by Molmil](/molmil-images/mine/5nom) | The structure of the G. violaceus guanidine II riboswitch P1 stem-loop with guanidine | Descriptor: | GUANIDINE, RNA (5'-R(*GP*GP*UP*GP*GP*GP*GP*AP*CP*GP*AP*CP*CP*CP*CP*AP*(CBV)P*C)-3'), SODIUM ION, ... | Authors: | Huang, L, Wang, J, Lilley, D.M.J. | Deposit date: | 2017-04-12 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The Structure of the Guanidine-II Riboswitch. Cell Chem Biol, 24, 2017
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