6OQQ
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![BU of 6oqq by Molmil](/molmil-images/mine/6oqq) | Legionella pneumophila SidJ/Saccharomyces cerevisiae calmodulin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, CALCIUM ION, ... | Authors: | Tomchick, D.R, Tagliabracci, V.S, Black, M, Osinski, A. | Deposit date: | 2019-04-28 | Release date: | 2019-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Bacterial pseudokinase catalyzes protein polyglutamylation to inhibit the SidE-family ubiquitin ligases. Science, 364, 2019
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3D5V
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7WOF
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![BU of 7wof by Molmil](/molmil-images/mine/7wof) | SARS-CoV-2 3CLpro | Descriptor: | (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-21 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WOH
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![BU of 7woh by Molmil](/molmil-images/mine/7woh) | SARS-CoV-2 3CLpro | Descriptor: | (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-21 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO3
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![BU of 7wo3 by Molmil](/molmil-images/mine/7wo3) | SARS-CoV-2 3CLpro | Descriptor: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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6F11
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![BU of 6f11 by Molmil](/molmil-images/mine/6f11) | GLIC mutant D86A | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-21 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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6F0V
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![BU of 6f0v by Molmil](/molmil-images/mine/6f0v) | GLIC mutant E82Q | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-20 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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3FC1
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![BU of 3fc1 by Molmil](/molmil-images/mine/3fc1) | Crystal structure of p38 kinase bound to pyrimido-pyridazinone inhibitor | Descriptor: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, CHLORIDE ION, Mitogen-activated protein kinase 14 | Authors: | Jacobs, M.D, Bellon, S. | Deposit date: | 2008-11-20 | Release date: | 2008-12-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase. J.Med.Chem., 48, 2005
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6F0I
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![BU of 6f0i by Molmil](/molmil-images/mine/6f0i) | GLIC mutant E26A | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-20 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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3D5X
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![BU of 3d5x by Molmil](/molmil-images/mine/3d5x) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with wortmannin. | Descriptor: | (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE, Polo-like kinase 1 | Authors: | Elling, R.A, Fucini, R.V, Romanowski, M.J. | Deposit date: | 2008-05-17 | Release date: | 2008-08-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands. Acta Crystallogr.,Sect.D, 64, 2008
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6H7Z
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![BU of 6h7z by Molmil](/molmil-images/mine/6h7z) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-65-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-07-31 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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3G83
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1RE2
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![BU of 1re2 by Molmil](/molmil-images/mine/1re2) | HUMAN LYSOZYME LABELLED WITH TWO 2',3'-EPOXYPROPYL BETA-GLYCOSIDE OF N-ACETYLLACTOSAMINE | Descriptor: | GLYCEROL, PROTEIN (LYSOZYME), beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Muraki, M, Harata, K, Sugita, N, Sato, K. | Deposit date: | 1998-11-05 | Release date: | 1999-05-05 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dual affinity labeling of the active site of human lysozyme with an N-acetyllactosamine derivative: first ligand assisted recognition of the second ligand. Biochemistry, 38, 1999
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7AOT
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![BU of 7aot by Molmil](/molmil-images/mine/7aot) | The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone | Descriptor: | (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Voll, A.M, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F. | Deposit date: | 2020-10-15 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew.Chem.Int.Ed.Engl., 60, 2021
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6F0J
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![BU of 6f0j by Molmil](/molmil-images/mine/6f0j) | GLIC mutant E26A | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-20 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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6F13
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![BU of 6f13 by Molmil](/molmil-images/mine/6f13) | GLIC mutant E75A | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-21 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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7YPU
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![BU of 7ypu by Molmil](/molmil-images/mine/7ypu) | OrfE-CoA-glycylthricin complex | Descriptor: | Acetyltransferase, COENZYME A, [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate | Authors: | Wang, Y.L, Li, T.L. | Deposit date: | 2022-08-04 | Release date: | 2023-05-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.357 Å) | Cite: | N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry. Nat Commun, 14, 2023
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7YPV
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![BU of 7ypv by Molmil](/molmil-images/mine/7ypv) | Crystal structure of OrE-ST-F | Descriptor: | Acetyltransferase, Streptothricin F | Authors: | Wang, Y.L, Li, T.L. | Deposit date: | 2022-08-04 | Release date: | 2023-05-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.415 Å) | Cite: | N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry. Nat Commun, 14, 2023
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1Q1F
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![BU of 1q1f by Molmil](/molmil-images/mine/1q1f) | Crystal structure of murine neuroglobin | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Vallone, B, Nienhaus, K, Matthes, K, Brunori, M, Nienhaus, G.U. | Deposit date: | 2003-07-19 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The structure of murine neuroglobin: Novel pathways for ligand migration and binding. Proteins, 56, 2004
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6V3M
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6VCV
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![BU of 6vcv by Molmil](/molmil-images/mine/6vcv) | Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group | Descriptor: | FK506-binding protein 1A, N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide | Authors: | Gobeil, S, Spicer, L. | Deposit date: | 2019-12-23 | Release date: | 2020-12-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs. Mbio, 12, 2021
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6F0N
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![BU of 6f0n by Molmil](/molmil-images/mine/6f0n) | GLIC mutant E82A | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-20 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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6F15
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![BU of 6f15 by Molmil](/molmil-images/mine/6f15) | GLIC mutant H127Q | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-21 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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7WO2
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![BU of 7wo2 by Molmil](/molmil-images/mine/7wo2) | SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5 | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-12-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7NWL
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![BU of 7nwl by Molmil](/molmil-images/mine/7nwl) | Cryo-EM structure of human integrin alpha5beta1 (open form) in complex with fibronectin and TS2/16 Fv-clasp | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Integrin alpha-5, ... | Authors: | Schumacher, S, Dedden, D, Vazquez Nunez, R, Matoba, K, Takagi, J, Biertumpfel, C, Mizuno, N. | Deposit date: | 2021-03-17 | Release date: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into integrin alpha 5 beta 1 opening by fibronectin ligand. Sci Adv, 7, 2021
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