7QFF
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![BU of 7qff by Molmil](/molmil-images/mine/7qff) | Peptide VACKSSQP in complex with human cathepsin V C25A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACE-VAL-ALA-CYS-LYS, CHLORIDE ION, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-06 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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7QHJ
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![BU of 7qhj by Molmil](/molmil-images/mine/7qhj) | Peptide GAKSAA in complex with human cathepsin V C25A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-13 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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6QYL
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![BU of 6qyl by Molmil](/molmil-images/mine/6qyl) | Structure of MBP-Mcl-1 in complex with compound 8a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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7QFH
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![BU of 7qfh by Molmil](/molmil-images/mine/7qfh) | Peptide AYFKKVL in complex with human cathepsin V C25A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, AMINO GROUP, CHLORIDE ION, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-06 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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7QHK
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![BU of 7qhk by Molmil](/molmil-images/mine/7qhk) | Peptide QLRQQE in complex with human cathepsin V C25A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-13 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol, 6, 2023
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7QKD
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![BU of 7qkd by Molmil](/molmil-images/mine/7qkd) | Crystal structure of human Cathepsin L in complex with covalently bound MG132 | Descriptor: | ACETATE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 2024
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4TLB
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![BU of 4tlb by Molmil](/molmil-images/mine/4tlb) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock. Science, 349, 2015
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7QNS
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![BU of 7qns by Molmil](/molmil-images/mine/7qns) | Peptide VYEKKP in complex with human cathepsin V C25S mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-22 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Peptide VYEKKP in complex with human cathepsin V C25S mutant To Be Published
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7QO2
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![BU of 7qo2 by Molmil](/molmil-images/mine/7qo2) | Peptide GAKSAA in complex with human cathepsin V C25A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | Deposit date: | 2021-12-23 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Peptide GAKSAA in complex with human cathepsin V C25A mutant To Be Published
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7QU6
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![BU of 7qu6 by Molmil](/molmil-images/mine/7qu6) | Crystal structure of the N-terminal domain of Siglec-8 | Descriptor: | Sialic acid-binding Ig-like lectin 8 | Authors: | Lenza, M.P, Atxabal, U, Nycholat, C.M, Oyenarte, I, Paulson, J.C, Franconetti, A, Quintana, J.I, Unione, L, Delgado, S, Jimenez-Barbero, J, Ereno-Orbea, J. | Deposit date: | 2022-01-17 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody. Jacs Au, 3, 2023
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1S1X
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![BU of 1s1x by Molmil](/molmil-images/mine/1s1x) | Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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1AXC
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![BU of 1axc by Molmil](/molmil-images/mine/1axc) | HUMAN PCNA | Descriptor: | P21/WAF1, PCNA | Authors: | Gulbis, J.M, Kuriyan, J. | Deposit date: | 1997-10-14 | Release date: | 1998-01-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of the C-terminal region of p21(WAF1/CIP1) complexed with human PCNA. Cell(Cambridge,Mass.), 87, 1996
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6O1V
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![BU of 6o1v by Molmil](/molmil-images/mine/6o1v) | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | Authors: | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | Deposit date: | 2019-02-21 | Release date: | 2019-06-26 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural identification of a hotspot on CFTR for potentiation. Science, 364, 2019
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6U60
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![BU of 6u60 by Molmil](/molmil-images/mine/6u60) | Crystal structure of prephenate dehydrogenase tyrA from Bacillus anthracis in complex with NAD and L-tyrosine | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION, Prephenate dehydrogenase, ... | Authors: | Shabalin, I.G, Hou, J, Kutner, J, Grimshaw, S, Christendat, D, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-08-28 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and biochemical analysis of Bacillus anthracis prephenate dehydrogenase reveals an unusual mode of inhibition by tyrosine via the ACT domain. Febs J., 287, 2020
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4TL9
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![BU of 4tl9 by Molmil](/molmil-images/mine/4tl9) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.822 Å) | Cite: | Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock. Science, 349, 2015
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8SBB
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![BU of 8sbb by Molmil](/molmil-images/mine/8sbb) | Cryo-EM structure of FtAlkB | Descriptor: | Alkane 1-monooxygenase, DODECANE, FE (III) ION, ... | Authors: | Zhang, J, Feng, L. | Deposit date: | 2023-04-03 | Release date: | 2023-04-26 | Method: | ELECTRON MICROSCOPY (3.59 Å) | Cite: | Structure and mechanism of the alkane-oxidizing enzyme AlkB. Nat Commun, 14, 2023
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7MKK
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![BU of 7mkk by Molmil](/molmil-images/mine/7mkk) | |
7V12
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![BU of 7v12 by Molmil](/molmil-images/mine/7v12) | Factor XIa in Complex with Compound 2f | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V0Z
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![BU of 7v0z by Molmil](/molmil-images/mine/7v0z) | Factor XIa in Complex with Compound 2a | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V10
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![BU of 7v10 by Molmil](/molmil-images/mine/7v10) | Factor XIa in Complex with Compound 2d | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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4S35
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![BU of 4s35 by Molmil](/molmil-images/mine/4s35) | AMPPCP and TMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Biswas, A, Jeyakanthan, J, Sekar, K, Kuramitsu, S, Yokoyama, S. | Deposit date: | 2015-01-26 | Release date: | 2016-01-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate. Febs J., 284, 2017
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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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6NE8
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![BU of 6ne8 by Molmil](/molmil-images/mine/6ne8) | |
7V3L
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![BU of 7v3l by Molmil](/molmil-images/mine/7v3l) | MERS S ectodomain trimer in complex with neutralizing antibody 6516 | Descriptor: | Spike glycoprotein, antibody H, antibody L | Authors: | Wang, X, Zhao, J, Wang, Z, Wang, Y, Zeng, J. | Deposit date: | 2021-08-10 | Release date: | 2022-08-17 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | MERS S ectodomain trimer in complex with neutralizing antibody 6516 to be published
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6UKJ
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![BU of 6ukj by Molmil](/molmil-images/mine/6ukj) | Single-Particle Cryo-EM Structure of Plasmodium falciparum Chloroquine Resistance Transporter (PfCRT) 7G8 Isoform | Descriptor: | CHOLESTEROL HEMISUCCINATE, Chloroquine resistance transporter, Fab Heavy Chain, ... | Authors: | Kim, J, Tan, Y.Z, Wicht, K.J, Erramilli, S.K, Dhingra, S.K, Okombo, J, Vendome, J, Hagenah, L.M, Giacometti, S.I, Warren, A.L, Nosol, K, Roepe, P.D, Potter, C.S, Carragher, B, Kossiakoff, A.A, Quick, M, Fidock, D.A, Mancia, F. | Deposit date: | 2019-10-05 | Release date: | 2019-12-04 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure and drug resistance of the Plasmodium falciparum transporter PfCRT. Nature, 576, 2019
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