6HRL
 
 | | Crystal structure of the Kelch domain of human KLHL17 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Kelch-like protein 17, ... | | Authors: | Chen, Z, Williams, E, Sorrell, F.J, Newman, J.A, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, F, Edwards, C.H, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-09-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the Kelch domain of human KLHL17
To Be Published
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2AEN
 | | Crystal structure of the rotavirus strain DS-1 VP8* core | | Descriptor: | ETHANOL, GLYCEROL, Outer capsid protein VP4, ... | | Authors: | Monnier, N, Higo-Moriguchi, K, Sun, Z.-Y.J, Prasad, B.V.V, Taniguchi, K, Dormitzer, P.R. | | Deposit date: | 2005-07-22 | | Release date: | 2006-02-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | High-resolution molecular and antigen structure of the VP8*
core of a sialic acid-independent human rotavirus strain
J.Virol., 80, 2006
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5IHE
 | | D-family DNA polymerase - DP1 subunit (3'-5' proof-reading exonuclease) | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, ACETATE ION, ... | | Authors: | Sauguet, L, Raia, P, De Larue, M. | | Deposit date: | 2016-02-29 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography.
Nat Commun, 7, 2016
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5F6Y
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7UPJ
 | | HIV-1 PROTEASE/U101935 COMPLEX | | Descriptor: | HIV-1 PROTEASE, N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE | | Authors: | Watenpaugh, K.D, Janakiraman, M.N. | | Deposit date: | 1996-12-05 | | Release date: | 1997-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
J.Med.Chem., 40, 1997
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8REQ
 | | Crystal structure of reduced ThyX-Y91F mutant | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | | Authors: | Pecqueur, L, Hamdane, D. | | Deposit date: | 2023-12-12 | | Release date: | 2025-01-01 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Plasticity of Flavin-Dependent Thymidylate Synthase Controlled by the Enzyme Redox State.
Biomolecules, 15, 2025
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7BA0
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 | | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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6HDI
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7V28
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6HXL
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8WS1
 | | Crystal structure of human NEK7 D161N mutant | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase Nek7 | | Authors: | Bijpuria, S, Kanavalli, M, Subbiah, R, Mollard, A, Bearss, D. | | Deposit date: | 2023-10-16 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human NEK7 D161N mutant
To Be Published
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6KC6
 | | HOIP-HOIPIN8 complex | | Descriptor: | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid, CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, ... | | Authors: | Sato, Y, Fukai, S. | | Deposit date: | 2019-06-27 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.123 Å) | | Cite: | Molecular bases for HOIPINs-mediated inhibition of LUBAC and innate immune responses.
Commun Biol, 3, 2020
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1ZUC
 | | Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget | | Descriptor: | 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE, Progesterone receptor, SULFATE ION | | Authors: | Zhang, Z, Olland, A.M, Zhu, Y, Cohen, J, Berrodin, T, Chippari, S, Appavu, C, Li, S, Wilhem, J, Chopra, R, Fensome, A, Zhang, P, Wrobel, J, Unwalla, R.J, Lyttle, C.R, Winneker, R.C. | | Deposit date: | 2005-05-30 | | Release date: | 2005-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget
J.Biol.Chem., 280, 2005
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6TDE
 | | Tubulin-inhibitor complex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-09-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.286 Å) | | Cite: | Discovery of dihydrofuranoallocolchicinoids - Highly potent antimitotic agents with low acute toxicity.
Eur.J.Med.Chem., 207, 2020
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6HZK
 | | Crystal structure of redox-inhibited phosphoribulokinase from Synechococcus sp. (strain PCC 6301) | | Descriptor: | Phosphoribulokinase | | Authors: | Wilson, R.H, Bracher, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2018-10-23 | | Release date: | 2019-03-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of phosphoribulokinase from Synechococcus sp. strain PCC 6301.
Acta Crystallogr.,Sect.F, 75, 2019
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3MIJ
 | | Crystal structure of a telomeric RNA G-quadruplex complexed with an acridine-based ligand. | | Descriptor: | N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide], POTASSIUM ION, RNA (5'-R(*UP*AP*GP*GP*GP*UP*UP*AP*GP*GP*GP*U)-3') | | Authors: | Collie, G.W, Neidle, S, Parkinson, G.N. | | Deposit date: | 2010-04-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of telomeric RNA quadruplex-acridine ligand recognition.
J.Am.Chem.Soc., 133, 2011
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6HZY
 | | Crystal structure of a bacterial fucosidase with inhibitor FucPUG | | Descriptor: | 1,2-ETHANEDIOL, Alpha-L-fucosidase, SULFATE ION, ... | | Authors: | Wu, L, Davies, G.J, Stubbs, K.A, Coyle, T, Debowski, A.W. | | Deposit date: | 2018-10-24 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthetic and Crystallographic Insight into Exploiting sp2Hybridization in the Development of alpha-l-Fucosidase Inhibitors.
Chembiochem, 20, 2019
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6QCN
 | | Human Sirt2 in complex with ADP-ribose and the inhibitor quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Riemer, S, You, W, Steegborn, C. | | Deposit date: | 2018-12-29 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Sci Rep, 9, 2019
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4B1T
 | | Structure of the factor Xa-like trypsin variant triple-Ala (TA) in complex with eglin C | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Menzel, A, Neumann, P, Stubbs, M.T. | | Deposit date: | 2012-07-12 | | Release date: | 2012-08-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
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7E3D
 | | Crystal structure of human acetylcholinesterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Acetylcholinesterase | | Authors: | Dileep, K.V, Ihara, K, Mishima-Tsumagari, C, Kukimoto-Niino, M, Yonemochi, M, Hanada, K, Shirouzu, M, Zhang, K.Y.J. | | Deposit date: | 2021-02-08 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery
Int.J.Biol.Macromol., 210, 2022
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8W25
 | | Cryo-EM structure of human tankyrase 2 SAM-PARP filament bound to compound, TDI-2804 (focused refinement map). | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Poly [ADP-ribose] polymerase tankyrase-2, N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide, ZINC ION | | Authors: | Malone, B.F, Zimmerman, J.L, Dow, L.E, Hite, R.K. | | Deposit date: | 2024-02-20 | | Release date: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (2.42 Å) | | Cite: | A potent and selective TNKS2 inhibitor for tumor-selective WNT suppression.
Biorxiv, 2025
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6T5L
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4ASQ
 | | Crystal structure of ANCE in complex with Bradykinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, BRADYKININ, ... | | Authors: | Akif, M, Masuyer, G, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | | Deposit date: | 2012-05-02 | | Release date: | 2012-10-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis of Peptide Recognition by the Angiotensin-I Converting Enzyme Homologue Ance from Drosophila Melanogaster
FEBS J., 279, 2012
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2XWD
 | | X-RAY STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH 5N,6O-(N'-(N-OCTYL)IMINO)NOJIRIMYCIN IN THE ACTIVE SITE | | Descriptor: | (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, GLUCOSYLCERAMIDASE, SULFATE ION, ... | | Authors: | Brumshtein, B, Aguilar-Moncayo, M, Benito, J.M, Ortiz Mellet, C, Garcia Fernandez, J.M, Silman, I, Shaaltiel, Y, Sussman, J.L, Futerman, A.H. | | Deposit date: | 2010-11-01 | | Release date: | 2011-09-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Cyclodextrin-Mediated Crystallization of Acid Beta-Glucosidase in Complex with Amphiphilic Bicyclic Nojirimycin Analogues.
Org.Biomol.Chem., 9, 2011
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6TFU
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-11-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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