9GIO
 
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6HJE
 | | Trypanosoma cruzi proline racemase in complex with inhibitor NG-P27 | | Descriptor: | 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid, PHOSPHATE ION, Proline racemase A | | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | | Deposit date: | 2018-09-03 | | Release date: | 2018-11-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography.
PLoS Negl Trop Dis, 12, 2018
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7U35
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9LB9
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7T40
 | | Structure of MERS 3CL protease in complex with inhibitor 10c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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8GLS
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5M36
 | | The molecular tweezer CLR01 stabilizes a disordered protein-protein interface | | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, 14-3-3 protein zeta/delta, BENZOIC ACID, ... | | Authors: | Bier, D, Ottmann, C. | | Deposit date: | 2016-10-14 | | Release date: | 2017-11-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface.
J. Am. Chem. Soc., 139, 2017
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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8ROO
 | | Crystal structure of HLA B*18:01 in complex with YERMCNIL, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, Influenza A derived peptide/Nucleoprotein, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-11 | | Release date: | 2024-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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7AN6
 | | Enzyme of biosynthetic pathway | | Descriptor: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, Chorismate dehydratase, GLYCEROL | | Authors: | Archna, A, Breithaupt, C, Stubbs, M.T. | | Deposit date: | 2020-10-11 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Mechanism of chorismate dehydratase MqnA, the first enzyme of the futalosine pathway, proceeds via substrate-assisted catalysis
J.Biol.Chem., 2022
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6HT0
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-10-02 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
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8ROP
 | | Crystal structure of HLA B*18:01 in complex with QEIRTFSF, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-12 | | Release date: | 2024-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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9G10
 | | auxin transporter PIN8 as asymmetric dimer (outward/inward) with 4-CPA bound in the outward partly released state | | Descriptor: | 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-(4-chloranylphenoxy)ethanoic acid, Auxin efflux carrier component 8, ... | | Authors: | Ung, K.L, Stokes, D.L, Pedersen, B.P. | | Deposit date: | 2024-07-09 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | Transport of herbicides by PIN-FORMED auxin transporters.
Biorxiv, 2024
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9LAJ
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6XZQ
 | | Influenza C virus polymerase in complex with human ANP32A - Subclass 1 | | Descriptor: | Acidic leucine-rich nuclear phosphoprotein 32 family member A, Polymerase acidic protein, Polymerase basic protein 2, ... | | Authors: | Fan, H, Carrique, L, Keown, J.R, Grimes, J.M, Fodor, E. | | Deposit date: | 2020-02-05 | | Release date: | 2020-11-25 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Host ANP32A mediates the assembly of the influenza virus replicase.
Nature, 587, 2020
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6E0E
 | | Crystal structure of Glucokinase in complex with compound 6 | | Descriptor: | 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile, Glucokinase, alpha-D-glucopyranose | | Authors: | Hinklin, R.J, Baer, B.R, Boyd, S.A, Chicarelli, M.D, Condroski, K.R, DeWolf, W.E, Fischer, J, Frank, M, Hingorani, G.P, Lee, P.A, Neitzel, N.A, Pratt, S.A, Singh, A, Sullivan, F.X, Turner, T, Voegtli, W.C, Wallace, E.M, Williams, L, Aicher, T.D. | | Deposit date: | 2018-07-06 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator.
Bioorg.Med.Chem., 28, 2020
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5WBM
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9LBE
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9G0Z
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7T3Z
 | | Structure of MERS 3CL protease in complex with inhibitor 9c | | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T41
 | | Structure of MERS 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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167L
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5I0H
 | | Crystal structure of myosin X motor domain in pre-powerstroke state | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Isabet, T, Blanc, F, Sweeney, H.L, Houdusse, A. | | Deposit date: | 2016-02-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The myosin X motor is optimized for movement on actin bundles.
Nat Commun, 7, 2016
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8AK3
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9LBD
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