5B34
 
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
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5SFG
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]5CN(c4ccc(cn4)Cl)CC5)=O, micromolar IC50=0.006043 | | Descriptor: | MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, 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 (2.31 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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3DD0
 | | Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | | Deposit date: | 2008-06-04 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties
Biochemistry, 48, 2009
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6SR2
 | | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 37 fs time delay | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | Authors: | Kloos, M, Gorel, A, Nass, K. | | Deposit date: | 2019-09-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses.
Nat Commun, 11, 2020
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6FZ3
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | | Descriptor: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Kersten, F.C, Brenk, R. | | Deposit date: | 2018-03-13 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
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4Y43
 | | Endothiapepsin in complex with fragment 42 | | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5SGE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)NC(n3c2ncc3)=O, micromolar IC50=7.776412 | | Descriptor: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Hunkeler, W, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4BFZ
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5B7F
 | | Structure of CueO - the signal peptide was truncated by HRV3C protease | | Descriptor: | 1,2-ETHANEDIOL, Blue copper oxidase CueO, CALCIUM ION, ... | | Authors: | Akter, M, Higuchi, Y, Shibata, N. | | Deposit date: | 2016-06-07 | | Release date: | 2016-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Biochemical, spectroscopic and X-ray structural analysis of deuterated multicopper oxidase CueO prepared from a new expression construct for neutron crystallography
Acta Crystallogr.,Sect.F, 72, 2016
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6SWP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) | | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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5SGL
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(cc1)[C@H](OCC)C(=O)NN=Cc2cc(c(Br)c(c2)OC)OC)n3nccc3, micromolar IC50=0.001626 | | Descriptor: | (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide, MAGNESIUM ION, ZINC ION, ... | | 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 (2.28 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4Y3N
 | | Endothiapepsin in complex with fragment 273 | | Descriptor: | 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5SGR
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(ccc1)c2cn(c(n2)COc4nc3cc(ccc3nc4Cl)C)C, micromolar IC50=0.005058 | | Descriptor: | 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | 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 (2.04 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6JKI
 | | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | | Deposit date: | 2019-03-01 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa.
Rna, 25, 2019
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5FBR
 | | PI4KB in complex with Rab11 and the MI359 Inhibitor | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta, Ras-related protein Rab-11A, ... | | Authors: | Chalupska, D, Mejdrova, I, Nencka, R, Boura, E. | | Deposit date: | 2015-12-14 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | PI4KB in complex with Rab11 and the MI359 Inhibitor
To Be Published
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7AUN
 | | Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PCP-InsP8 | | Descriptor: | Diphosphoinositol polyphosphate phosphohydrolase DDP1, MAGNESIUM ION, {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid) | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2020-11-03 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Multiple substrate recognition by yeast diadenosine and diphosphoinositol polyphosphate phosphohydrolase through phosphate clamping.
Sci Adv, 7, 2021
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7ERX
 | | Glycosyltransferase in complex with UDP and STB | | Descriptor: | GLYCEROL, Glycosyltransferase, Steviolbioside, ... | | Authors: | Zhu, X. | | Deposit date: | 2021-05-08 | | Release date: | 2021-12-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Catalytic flexibility of rice glycosyltransferase OsUGT91C1 for the production of palatable steviol glycosides.
Nat Commun, 12, 2021
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4ICK
 | | Crystal structure of human AP4A hydrolase E58A mutant | | Descriptor: | Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical], GLYCEROL, MAGNESIUM ION, ... | | Authors: | Ge, H, Chen, X. | | Deposit date: | 2012-12-10 | | Release date: | 2013-12-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of wild-type and mutant human Ap4A hydrolase.
Biochem.Biophys.Res.Commun., 432, 2013
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6JIY
 | | Structure of RyR2 (F/A/C/H-Ca2+/Ca2+CaM dataset) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-02-24 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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5SEA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(c3c(ccc(n3)C4CC4)Nc5cncnc5)=O, micromolar IC50=0.000866 | | Descriptor: | 6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, 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 (2 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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3DAQ
 | | Crystal structure of dihydrodipicolinate synthase from methicillin-resistant Staphylococcus aureus | | Descriptor: | CHLORIDE ION, Dihydrodipicolinate synthase, GLYCEROL | | Authors: | Dobson, R.C.J, Burgess, B.R, Jameson, G.B, Gerrard, J.A, Parker, M.W, Perugini, M.A. | | Deposit date: | 2008-05-29 | | Release date: | 2008-08-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure and evolution of a novel dimeric enzyme from a clinically-important bacterial pathogen.
J.Biol.Chem., 2008
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7SYO
 | | Structure of the HCV IRES bound to the 40S ribosomal subunit, head open. Structure 9(delta dII) | | Descriptor: | 18S rRNA, 40S ribosomal protein S2, HCV IRES, ... | | Authors: | Brown, Z.P, Abaeva, I.S, De, S, Hellen, C.U.T, Pestova, T.V, Frank, J. | | Deposit date: | 2021-11-25 | | Release date: | 2022-07-27 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Molecular architecture of 40S translation initiation complexes on the hepatitis C virus IRES.
Embo J., 41, 2022
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5SFU
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(Nc1cncnc1)ccc(n2)C3CC3)C(Nc5c(C(N4CCCC4)=O)ccnc5)=O, micromolar IC50=0.018722 | | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide, 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 (2.4 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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5SG9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)C=Cc3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555 | | Descriptor: | 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5OUU
 | | The crystal structure of CK2alpha in complex with compound 22 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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