7I1W
 
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-010 | | Descriptor: | (1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2025-02-20 | | Release date: | 2025-03-05 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5SE9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179 | | Descriptor: | (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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7I1Y
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-004 | | Descriptor: | (1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F. | | Deposit date: | 2025-02-20 | | Release date: | 2025-03-05 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3H9R
 | | Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin | | Descriptor: | 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-1, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Chaikuad, A, Alfano, I, Shrestha, B, Muniz, J.R.C, Petrie, K, Fedorov, O, Phillips, C, Bishop, S, Mahajan, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
J.Biol.Chem., 287, 2012
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4CDU
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP3 | | Descriptor: | 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE, CHLORIDE ION, SODIUM ION, ... | | Authors: | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | Deposit date: | 2013-11-06 | | Release date: | 2014-02-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
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5XHQ
 | | Apolipoprotein N-acyl Transferase | | Descriptor: | Apolipoprotein N-acyltransferase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Yingzhi, X, Yong, X, Guangyuan, L, Fei, S. | | Deposit date: | 2017-04-23 | | Release date: | 2017-07-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.587 Å) | | Cite: | Crystal structure of E. coli apolipoprotein N-acyl transferase
Nat Commun, 8, 2017
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1MPL
 | | CRYSTAL STRUCTURE OF PHOSPHONATE-INHIBITED D-ALA-D-ALA PEPTIDASE REVEALS AN ANALOG OF A TETRAHEDRAL TRANSITION STATE | | Descriptor: | D-alanyl-D-alanine carboxypeptidase, GLYCEROL, GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE | | Authors: | Silvaggi, N.R, Anderson, J.W, Brinsmade, S.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2002-09-12 | | Release date: | 2003-02-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | The Crystal Structure of Phosphonate-Inhibited
d-Ala-d-Ala Peptidase Reveals an Analogue of a Tetrahedral Transition State.
Biochemistry, 42, 2003
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6PUL
 | | Structure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU | | Descriptor: | 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, ACETATE ION, Beta-2-microglobulin, ... | | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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4F1J
 | | Crystal structure of the MG2+ loaded VWA domain of plasmodium falciparum trap protein | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Pihlajamaa, T, Knuuti, J, Kajander, T, Sharma, A, Permi, P. | | Deposit date: | 2012-05-07 | | Release date: | 2013-01-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure of Plasmodium falciparum TRAP (thrombospondin-related anonymous protein) A domain highlights distinct features in apicomplexan von Willebrand factor A homologues.
Biochem.J., 450, 2013
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7BSU
 | | Cryo-EM structure of a human ATP11C-CDC50A flippase in PtdSer-bound E2BeF state | | Descriptor: | 1-deoxy-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ATP11C, ... | | Authors: | Abe, K, Nishizawa, T, Nakanishi, H. | | Deposit date: | 2020-03-31 | | Release date: | 2020-09-30 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Transport Cycle of Plasma Membrane Flippase ATP11C by Cryo-EM.
Cell Rep, 32, 2020
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9CFA
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8CZV
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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5SK3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(cc(c1ccccc1)nc2CCc5nn3c(nc(c3CO)C4CC4)cc5)C, micromolar IC50=0.655585 | | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SJX
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(C)nc1c4ccc(OCc3nc2ccccc2cc3)cc4)c5ccncc5, micromolar IC50=0.00070127 | | Descriptor: | 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6TI8
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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1MFI
 | | CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE | | Descriptor: | 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE, PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | | Authors: | Taylor, A.B, Johnson Jr, W.H, Czerwinski, R.M, Whitman, C.P, Hackert, M.L. | | Deposit date: | 1998-08-12 | | Release date: | 1999-06-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition.
Biochemistry, 38, 1999
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8CZX
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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4C6W
 | | Crystal structure of M. tuberculosis C171Q KasA | | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | | Deposit date: | 2013-09-19 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
J.Biol.Chem., 288, 2013
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2WQP
 | | Crystal structure of sialic acid synthase NeuB-inhibitor complex | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID, ... | | Authors: | Liu, F, Lee, H.J, Strynadka, N.C.J, Tanner, M.E. | | Deposit date: | 2009-08-25 | | Release date: | 2009-09-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Inhibition of Neisseria Meningitidis Sialic Acid Synthase by a Tetrahedral Intermediate Analog.
Biochemistry, 48, 2009
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6DEQ
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide penoxsulam | | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide, Acetolactate synthase, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.127 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5SJC
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(c(nn1C)C)Cl)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O, micromolar IC50=0.096957 | | Descriptor: | 4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4IWQ
 | | Crystal structure and mechanism of activation of TBK1 | | Descriptor: | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Larabi, A. | | Deposit date: | 2013-01-24 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure and mechanism of activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
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5SJW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc1ccc2c(c1)nc([nH]2)c3ccccc3)(=O)c4c(Cl)cnn4CC(C)C, micromolar IC50=0.448073 | | Descriptor: | 4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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7BTG
 | | Crystal structure of DARP, drosophila arginine phosphatase | | Descriptor: | CHLORIDE ION, GEO10716p1, PHOSPHATE ION | | Authors: | Lee, H.S, Mo, Y, Ku, B, Kim, S.J. | | Deposit date: | 2020-04-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.188 Å) | | Cite: | Structural and Biochemical Characterization of the Two Drosophila Low Molecular Weight-Protein Tyrosine Phosphatases DARP and Primo-1.
Mol.Cells, 43, 2020
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5SJP
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCC1)C(=O)c2c(n(nc2)C)C(=O)Nc3cc(nc(c3)C)NC(NC(OCC)=O)=S, micromolar IC50=0.402697 | | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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