5DKN
 
 | | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | | Deposit date: | 2015-09-03 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.528 Å) | | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
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7FUM
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid | | Descriptor: | (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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7GAD
 | | PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z1667545918 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Microtubule-associated proteins 1A/1B light chain 3B, ... | | Authors: | Kumar, A, Marples, P.G, Tomlinson, C.W.E, Fearon, D, von-Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-08-10 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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9E6S
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5FI2
 | | Crystal structure of human GAC in complex with inhibitor UPGL_00009: 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol- 2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Descriptor: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Huang, Q, Cerione, R. | | Deposit date: | 2015-12-22 | | Release date: | 2016-05-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and evaluation of novel glutaminase inhibitors.
Bioorg.Med.Chem., 24, 2016
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4JF8
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7LFT
 | | Cryo-EM structure of human Apo CNGA1 channel in K+/Ca2+ | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL, POTASSIUM ION, ... | | Authors: | Xue, J, Han, Y, Jiang, Y. | | Deposit date: | 2021-01-18 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural mechanisms of gating and selectivity of human rod CNGA1 channel.
Neuron, 109, 2021
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4JFH
 | | High Affinity alpha24-beta17 T Cell Receptor for A2 HLA-Melanoma peptide complex | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, SULFATE ION, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Madura, F, Sewell, A.K. | | Deposit date: | 2013-02-28 | | Release date: | 2013-05-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | T-cell receptor specificity maintained by altered thermodynamics.
J.Biol.Chem., 288, 2013
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6LC7
 | | Crystal structure of AmpC Ent385 free form | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Beta-lactamase, GLYCEROL, ... | | Authors: | Kawai, A, Doi, Y. | | Deposit date: | 2019-11-18 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis of Reduced Susceptibility to Ceftazidime-Avibactam and Cefiderocol inEnterobacter cloacaeDue to AmpC R2 Loop Deletion.
Antimicrob.Agents Chemother., 64, 2020
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4A2L
 | | Structure of the periplasmic domain of the heparin and heparan sulphate sensing hybrid two component system BT4663 in apo and ligand bound forms | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lowe, E.C, Basle, A, Czjzek, M, Firbank, S.J, Bolam, D.N. | | Deposit date: | 2011-09-27 | | Release date: | 2012-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Scissor Blade-Like Closing Mechanism Implicated in Transmembrane Signaling in a Bacteroides Hybrid Two-Component System.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3MPL
 | | Crystal Structure of Bordetella pertussis BvgS VFT2 domain (Double Mutant F375E/Q461E) | | Descriptor: | 1,2-ETHANEDIOL, Virulence sensor protein bvgS | | Authors: | Herrou, J, Bompard, C, Wintjens, R, Dupre, E, Willery, E, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F. | | Deposit date: | 2010-04-27 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Periplasmic domain of the sensor-kinase BvgS reveals a new paradigm for the Venus flytrap mechanism.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4Z9W
 | | Structural studies on a non-toxic homologue of type II RIPs from Momordica charantia (bitter gourd)-Native-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chandran, T, Sharma, A, Vijayan, M. | | Deposit date: | 2015-04-12 | | Release date: | 2016-03-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural studies on a non-toxic homologue of type II RIPs from bitter gourd: Molecular basis of non-toxicity, conformational selection and glycan structure.
J.Biosci., 40, 2015
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1HOT
 | | GLUCOSAMINE 6-PHOSPHATE DEAMINASE COMPLEXED WITH THE ALLOSTERIC ACTIVATOR N-ACETYL-GLUCOSAMINE-6-PHOSPHATE | | Descriptor: | 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, GLUCOSAMINE 6-PHOSPHATE DEAMINASE, PHOSPHATE ION | | Authors: | Oliva, G, Fontes, M.L, Garratt, R, Altamirano, M.M, Calcagno, M.L, Horjales, E. | | Deposit date: | 1995-11-17 | | Release date: | 1996-04-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure and catalytic mechanism of glucosamine 6-phosphate deaminase from Escherichia coli at 2.1 A resolution.
Structure, 3, 1995
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7L1X
 | | Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600. | | Descriptor: | (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Rechkoblit, O, Aggarwal, A.K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Simultaneous CK2/TNIK/DYRK1 inhibition by 108600 suppresses triple negative breast cancer stem cells and chemotherapy-resistant disease.
Nat Commun, 12, 2021
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5FDU
 | | Crystal structure of the Metalnikowin I antimicrobial peptide bound to the Thermus thermophilus 70S ribosome | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Seefeldt, A.C, Graf, M, Perebaskine, N, Nguyen, F, Arenz, S, Mardirossian, M, Scocchi, M, Wilson, D.N, Innis, C.A. | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-27 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the mammalian antimicrobial peptide Bac7(1-16) bound within the exit tunnel of a bacterial ribosome.
Nucleic Acids Res., 44, 2016
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8UEY
 | | In-situ complex I, Deactive class07 | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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5UOR
 | | Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure | | Descriptor: | 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5, SULFATE ION | | Authors: | Dougan, D.R. | | Deposit date: | 2017-02-01 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
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4Z1L
 | | Yeast 20S proteasome in complex with belactosin C derivative 3 | | Descriptor: | (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2015-03-27 | | Release date: | 2015-05-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A Minimal beta-Lactone Fragment for Selective beta 5c or beta 5i Proteasome Inhibitors.
Angew.Chem.Int.Ed.Engl., 54, 2015
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2VK3
 | | Crystal structure of rat profilin 2a | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, GLYCEROL, PROFILIN-2, ... | | Authors: | Haikarainen, T, Kursula, P. | | Deposit date: | 2007-12-17 | | Release date: | 2009-02-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure, Modifications and Ligand-Binding Properties of Rat Profilin 2A.
Acta Crystallogr.,Sect.D, 65, 2009
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8UGH
 | | In-situ structure of typeA supercomplex with lipids in respiratory chain (composite) | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, ... | | Authors: | Zheng, W, Zhang, K, Zhu, J. | | Deposit date: | 2023-10-05 | | Release date: | 2024-06-19 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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7L97
 | | Crystal structure of STAMBPL1 in complex with an engineered binder | | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease, SULFATE ION, ... | | Authors: | Guo, Y, Dong, A, Hou, F, Li, Y, Zhang, W, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-02 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural and functional characterization of ubiquitin variant inhibitors for the JAMM-family deubiquitinases STAMBP and STAMBPL1.
J.Biol.Chem., 297, 2021
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5FPE
 | | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 1H-1,2,4-triazol-3-amine (AT485) in an alternate binding site. | | Descriptor: | 3-AMINO-1,2,4-TRIAZOLE, HEAT SHOCK-RELATED 70KDA PROTEIN 2 | | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-11-28 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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2UZF
 | | Crystal structure of Staphylococcus aureus 1,4-dihydroxy-2-naphthoyl CoA synthase (MenB) in complex with acetoacetyl CoA | | Descriptor: | ACETOACETYL-COENZYME A, NAPHTHOATE SYNTHASE | | Authors: | Ulaganathan, V, Buetow, L, Hunter, W.N. | | Deposit date: | 2007-04-27 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of Staphylococcus Aureus1,4-Dihydroxy-2-Naphthoyl-Coa Synthase (Menb) in Complex with Acetoacetyl-Coa.
Acta Crystallogr.,Sect.F, 63, 2007
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2AJ6
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5PLW
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 153) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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