3LCS
 
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4Y4M
 | | Thiazole synthase Thi4 from Methanocaldococcus jannaschii | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Putative ribose 1,5-bisphosphate isomerase, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate | | Authors: | Zhang, X, Ealick, S.E. | | Deposit date: | 2015-02-10 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structural Basis for Iron-Mediated Sulfur Transfer in Archael and Yeast Thiazole Synthases.
Biochemistry, 55, 2016
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3VWK
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5VNP
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5C7T
 | | Crystal Structure of the Bdellovibrio bacteriovorus Nucleoside Diphosphate Sugar Hydrolase in complex with ADP-ribose | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, ADENOSINE-5-DIPHOSPHORIBOSE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gabelli, S.B, de la Pena, A.H, Suarez, A, Amzel, L.M. | | Deposit date: | 2015-06-24 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural and Enzymatic Characterization of a Nucleoside Diphosphate Sugar Hydrolase from Bdellovibrio bacteriovorus.
Plos One, 10, 2015
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5VO0
 | | Structure of a TRAF6-Ubc13~Ub complex | | Descriptor: | POTASSIUM ION, TNF receptor-associated factor 6, Ubiquitin, ... | | Authors: | Middleton, A.J, Day, C.L. | | Deposit date: | 2017-05-01 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | The activity of TRAF RING homo- and heterodimers is regulated by zinc finger 1.
Nat Commun, 8, 2017
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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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7LG4
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6GRE
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4QNI
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3HRB
 | | p38 kinase Crystal structure in complex with small molecule inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone | | Authors: | Segarra, V, Lumeras, W, Vidal, B, Leonard, P, Fisher, M, Lamers, M. | | Deposit date: | 2009-06-09 | | Release date: | 2009-09-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis, and structure-activity relationships of aminopyridine N-oxides, a novel scaffold for the potent and selective inhibition of p38 mitogen activated protein kinase
J.Med.Chem., 52, 2009
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5SH4
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc2c(c1)OCO2)nc([nH]3)SCc4nc(c(c(c4C)C)OC)C, micromolar IC50=0.631687 | | Descriptor: | 6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4YQL
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Madauss, K.P. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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4YQQ
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5SE1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527 | | Descriptor: | 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, 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 (2.3 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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5CPM
 | | XenA from Pseudomonas putida in complex with NADPH4. | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Xenobiotic reductase | | Authors: | Knaus, T, Paul, C.E, Levy, C.W, Mutti, F.G, Hollmann, F, Scrutton, N.S. | | Deposit date: | 2015-07-21 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes.
J.Am.Chem.Soc., 138, 2016
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7CXK
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5SFA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1cc(nc(c1OCc2nc(cn2C)c3ccccc3)C(N[C@@H]4COCC4)=O)C5CC5, micromolar IC50=0.150444 | | Descriptor: | 6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.32 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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6AGN
 | | Structure of HEWL co-crystallised with Cinnamaldehyde | | Descriptor: | (2E)-3-phenylprop-2-enal, (2Z)-3-phenylprop-2-enal, 1,2-ETHANEDIOL, ... | | Authors: | Seyedarabi, A, Seraj, Z. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | The role of Cinnamaldehyde and Phenyl ethyl alcohol as two types of precipitants affecting protein hydration levels.
Int.J.Biol.Macromol., 146, 2019
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7CXH
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5SJK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c([nH]c2c1CCNC2=O)c(ccc3Cl)Cl, micromolar IC50=3.5596173 | | Descriptor: | 5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Kyburz, E, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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9JLC
 | | Cryo-EM structure of MAS1-Gi Complex with AVE 0991 | | Descriptor: | 1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Wong, T.S, Xiong, T.T, Zeng, Z.C, Gan, S.Y, Du, Y. | | Deposit date: | 2024-09-18 | | Release date: | 2025-09-24 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Cryo-EM structure of MAS1-Gi complex
To Be Published
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6JT8
 | | Crystal structure of 450-451_deletion mutant of FGAM Synthetase | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Sharma, N, Ahalawat, N, Sandhu, P, Mondal, J, Anand, R. | | Deposit date: | 2019-04-10 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Role of allosteric switches and adaptor domains in long-distance cross-talk and transient tunnel formation.
Sci Adv, 6, 2020
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3HXU
 | | Crystal Structure of catalytic fragment of E. coli AlaRS in complex with AlaSA | | Descriptor: | '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE, 2-HYDROXYETHYL DISULFIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Guo, M, Yang, X.-L, Schimmel, P. | | Deposit date: | 2009-06-22 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Paradox of mistranslation of serine for alanine caused by AlaRS recognition dilemma.
Nature, 462, 2009
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8DLA
 | | ClpP2 from Chlamydia trachomatis bound by MAS1-12 | | Descriptor: | 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one, ATP-dependent Clp protease proteolytic subunit 2, GLYCEROL, ... | | Authors: | Azadmanesh, J, Struble, L.R, Seleem, M.A, Ouellette, S, Conda-Sheridan, M, Borgstahl, G.E.O. | | Deposit date: | 2022-07-07 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | The structure of caseinolytic protease subunit ClpP2 reveals a functional model of the caseinolytic protease system from Chlamydia trachomatis.
J.Biol.Chem., 299, 2023
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