3D2I
 
 | | Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ylamino)-ethyl]-thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea | | Descriptor: | 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6 | | Authors: | Oslob, J.D, Yu, C, Romanowski, M.J. | | Deposit date: | 2008-05-08 | | Release date: | 2009-05-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of Aurora-A-selective inhibitors
To be Published
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3CRN
 | | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1 | | Descriptor: | GLYCEROL, Response regulator receiver domain protein, CheY-like, ... | | Authors: | Hiner, R.L, Toro, R, Patskovsky, Y, Freeman, J, Chang, S, Smith, D, Groshong, C, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-07 | | Release date: | 2008-04-22 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1.
To be Published
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6TW2
 | | Re-refined crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | | Descriptor: | Dual specificity protein kinase CLK1, ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | | Authors: | Loll, B, Haltenhof, T, Heyd, F, Wahl, M.C. | | Deposit date: | 2020-01-12 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Kinase-Based Body-Temperature Sensor Globally Controls Alternative Splicing and Gene Expression.
Mol.Cell, 78, 2020
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6H1O
 | | Structure of the BM3 heme domain in complex with voriconazole | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.734 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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6H7D
 | | Crystal Structure of A. thaliana Sugar Transport Protein 10 in complex with glucose in the outward occluded state | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, PHOSPHATE ION, ... | | Authors: | Pedersen, B.P, Paulsen, P.A, Custodio, T.F. | | Deposit date: | 2018-07-31 | | Release date: | 2019-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the plant symporter STP10 illuminates sugar uptake mechanism in monosaccharide transporter superfamily.
Nat Commun, 10, 2019
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6U0K
 | | TTBK2 kinase domain in complex with Compound 1 | | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Marcotte, D.J, Chodaparambil, J.V. | | Deposit date: | 2019-08-14 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.744 Å) | | Cite: | The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor
Acta Crystallogr.,Sect.F, 76, 2020
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5CYJ
 | | X-ray structure of human RBPMS | | Descriptor: | RNA-binding protein with multiple splicing | | Authors: | Teplova, M, Farazi, T.A, Patel, D.J. | | Deposit date: | 2015-07-30 | | Release date: | 2015-09-30 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural basis underlying CAC RNA recognition by the RRM domain of dimeric RNA-binding protein RBPMS.
Q. Rev. Biophys., 49, 2016
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3CU5
 | | Crystal structure of a two component transcriptional regulator AraC from Clostridium phytofermentans ISDg | | Descriptor: | Two component transcriptional regulator, AraC family | | Authors: | Malashkevich, V.N, Toro, R, Wasserman, S.R, Meyer, A, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-15 | | Release date: | 2008-05-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a two component transcriptional regulator AraC from Clostridium phytofermentans ISDg.
To be Published
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6H3M
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8AQ7
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | | Descriptor: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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8AQ5
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 | | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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5D2C
 | | Reaction of phosphorylated CheY with imidazole 1 of 3 | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, Chemotaxis protein CheY, GLYCEROL, ... | | Authors: | Page, S, Silversmith, R.E, Bourret, R.B, Collins, E.J. | | Deposit date: | 2015-08-05 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Imidazole as a Small Molecule Analogue in Two-Component Signal Transduction.
Biochemistry, 54, 2015
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3CG0
 | | Crystal structure of signal receiver domain of modulated diguanylate cyclase from Desulfovibrio desulfuricans G20, an example of alternate folding | | Descriptor: | Response regulator receiver modulated diguanylate cyclase with PAS/PAC sensor | | Authors: | Patskovsky, Y, Bonanno, J.B, Romero, R, Gilmore, M, Chang, S, Groshong, C, Koss, J, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-03-04 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal Structure of Signal Receiver Domain of Modulated Diguanylate Cyclase from Desulfovibrio desulfuricans.
To be Published
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6H4G
 | | Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei: E311A, T318R, V319A mutant bound to cAMP in the A site | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, INOSINE, Protein kinase A regulatory subunit | | Authors: | Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. | | Deposit date: | 2018-07-21 | | Release date: | 2019-08-14 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.143517 Å) | | Cite: | Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens.
Elife, 12, 2024
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5D6U
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5D45
 | | Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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6H54
 | | CRYSTAL STRUCTURE OF BOVINE HSC70(AA1-554)E213A/D214A IN COMPLEX WITH INHIBITOR VER155008 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, GLYCEROL, ... | | Authors: | Plank, C, Zehe, M, Grimm, C, Sotriffer, C. | | Deposit date: | 2018-07-23 | | Release date: | 2019-08-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Combined In-Solution Fragment Screening and Crystallographic Binding-Mode Analysis with a Two-Domain Hsp70 Construct.
Acs Chem.Biol., 2024
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-03-17 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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3CL0
 | | N1 Neuraminidase H274Y + oseltamivir | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | | Authors: | Collins, P, Haire, L.F, Lin, Y.P, Liu, J, Russell, R.J, Walker, P.A, Skehel, J.J, Martin, S.R, Hay, A.J, Gamblin, S.J. | | Deposit date: | 2008-03-18 | | Release date: | 2008-05-20 | | Last modified: | 2018-08-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants.
Nature, 453, 2008
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3D7Z
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8B3L
 | | Hen Egg White Lysozyme 2s in situ crystallization | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | | Deposit date: | 2022-09-16 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
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3CID
 | | Structure of BACE Bound to SCH726222 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2008-03-11 | | Release date: | 2008-06-10 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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5DG4
 | | Crystal structure of monomer human cellular retinol binding protein II-Y60L | | Descriptor: | ACETATE ION, Retinol-binding protein 2 | | Authors: | Assar, Z, Nossoni, Z, Wang, W, Gieger, J.H, Borhan, B. | | Deposit date: | 2015-08-27 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates.
Structure, 24, 2016
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5CSP
 | | Crystal Structure of CK2alpha with Compound 5 bound | | Descriptor: | 2-hydroxy-5-methylbenzoic acid, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-23 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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8AAZ
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