5YX1
 
 | | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004 | | Descriptor: | GLUTATHIONE, GLYCEROL, Hematopoietic prostaglandin D synthase, ... | | Authors: | Kamo, M, Furubayashi, N, Inaka, K, Aritake, K, Urade, Y, Takaya, D, Tanaka, A. | | Deposit date: | 2017-12-01 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004
To Be Published
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7GL8
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-dc2604c4-1 (Mpro-P1788) | | Descriptor: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.637 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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2YE4
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5ZIO
 | | Crystal structure of NDM-1 in complex with L-captopril | | Descriptor: | L-CAPTOPRIL, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Hao, Q. | | Deposit date: | 2018-03-16 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors
Bioorg.Med.Chem., 29, 2020
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4DAW
 | | Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex | | Descriptor: | Serine/threonine-protein kinase PAK 1, [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium | | Authors: | Maksimoska, J, Marmorstein, R. | | Deposit date: | 2012-01-13 | | Release date: | 2012-03-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The art of filling protein pockets efficiently with octahedral metal complexes.
Angew.Chem.Int.Ed.Engl., 51, 2012
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5ZG1
 | | Crystal structure of the GluA2o LBD in complex with glutamate and Compound-2 | | Descriptor: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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2YEL
 | | Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | | Descriptor: | 1,2-ETHANEDIOL, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, HUMAN BRD4 | | Authors: | Chung, C.W. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
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7GMW
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-1 (Mpro-P2224) | | Descriptor: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.826 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4TW7
 | | The Fk1 domain of FKBP51 in complex with iFit4 | | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-06-30 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
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1MFU
 | | Probing the role of a mobile loop in human salivary amylase: Structural studies on the loop-deleted mutant | | Descriptor: | 4-amino-4,6-dideoxy-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 4-amino-4,6-dideoxy-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 5-HYDROXYMETHYL-CHONDURITOL, ... | | Authors: | Ramasubbu, N, Ragunath, C, Mishra, P.J. | | Deposit date: | 2002-08-13 | | Release date: | 2002-11-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the role of a mobile loop in substrate binding and enzyme activity of
human salivary amylase.
J.Mol.Biol., 325, 2003
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4GDI
 | | A subtype N10 neuraminidase-like protein of A/little yellow-shouldered bat/Guatemala/164/2009 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2012-07-31 | | Release date: | 2012-09-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of two subtype N10 neuraminidase-like proteins from bat influenza A viruses reveal a diverged putative active site.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3L6F
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4DK5
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
J.Med.Chem., 55, 2012
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4TYD
 | | Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease | | Descriptor: | (4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide, CHLORIDE ION, NS3 protease, ... | | Authors: | Parsy, C. | | Deposit date: | 2014-07-08 | | Release date: | 2014-09-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease.
Bioorg.Med.Chem.Lett., 24, 2014
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3LEV
 | | HIV-1 antibody 2F5 in complex with epitope scaffold ES2 | | Descriptor: | 2F5 ANTIBODY HEAVY CHAIN, 2F5 ANTIBODY LIGHT CHAIN, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Ofek, G, Guenaga, F.J, Schief, W.R, Skinner, J, Baker, D, Wyatt, R, Kwong, P.D. | | Deposit date: | 2010-01-15 | | Release date: | 2010-09-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Elicitation of structure-specific antibodies by epitope scaffolds.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7GSL
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2YEO
 | | A39L mutation of scorpion toxin lqh-alpha-it | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-INSECT TOXIN LQHAIT, CHLORIDE ION, ... | | Authors: | Frolow, F, Kahn, R, Gurevitz, M. | | Deposit date: | 2011-03-28 | | Release date: | 2011-04-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Crystal Structures of Scorpion Alpha-Toxinsmutants Reveal Conformational Constraints that Dictate Preference for Mammalian Brain Voltage-Gated Na- Channels
To be Published
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7GPU
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0122 | | Descriptor: | 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one, DIMETHYL SULFOXIDE, Protease 3C | | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
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7GT0
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7GU5
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7GU4
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3LMP
 | | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | | Descriptor: | (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide, Peptide of Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2010-01-31 | | Release date: | 2010-04-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a novel selective PPARgamma modulator from (-)-Cercosporamide derivatives
Bioorg.Med.Chem.Lett., 20, 2010
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7GSM
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7GU7
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7GU9
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