3REY
 
 | | Thermostabilised adenosine A2A receptor in complex with XAC | | Descriptor: | Adenosine receptor A2a, N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide | | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | Deposit date: | 2011-04-05 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.309 Å) | | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
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4D0W
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | Deposit date: | 2014-04-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4KY2
 | | Transthyretin in complex with the fluorescent folding sensor (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one | | Descriptor: | 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one, Transthyretin | | Authors: | Connelly, S, Wilson, I.A, Choi, S. | | Deposit date: | 2013-05-28 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Bifunctional coumarin derivatives that inhibit transthyretin amyloidogenesis and serve as fluorescent transthyretin folding sensors.
Chem.Commun.(Camb.), 49, 2013
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4D1U
 | | A D120A mutant of VIM-7 from Pseudomonas aeruginosa | | Descriptor: | METALLO-B-LACTAMASE, ZINC ION | | Authors: | Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O. | | Deposit date: | 2014-05-05 | | Release date: | 2014-06-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | His224 Alters the R2 Drug Binding Site and Phe218 Influences the Catalytic Efficiency in the Metallo-Beta-Lactamase Vim-7.
Antimicrob.Agents Chemother., 58, 2014
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4KZ9
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) | | Descriptor: | (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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5TG8
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4CSJ
 | | The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation | | Descriptor: | 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ... | | Authors: | Edman, K, Ahlgren, R, Bengtsson, M, Bladh, H, Backstrom, S, Dahmen, J, Henriksson, K, Hillertz, P, Hulikal, V, Jerre, A, Kinchin, L, Kase, C, Lepisto, M, Mile, I, Nilsson, S, Smailagic, A, Taylor, J, Tjornebo, A, Wissler, L, Hansson, T. | | Deposit date: | 2014-03-07 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation.
Bioorg.Med.Chem.Lett., 24, 2014
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5TKY
 | | Crystal structure of the co-translational Hsp70 chaperone Ssb in the ATP-bound, open conformation | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Putative uncharacterized protein | | Authors: | Gumiero, A, Gese, G.V, Weyer, F.A, Lapouge, K, Sinning, I. | | Deposit date: | 2016-10-10 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Interaction of the cotranslational Hsp70 Ssb with ribosomal proteins and rRNA depends on its lid domain.
Nat Commun, 7, 2016
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4L9V
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5TME
 | | Crystal structure of Os79 from O. sativa in complex with UDP. | | Descriptor: | Glycosyltransferase, Os79, URIDINE-5'-DIPHOSPHATE | | Authors: | Wetterhorn, K.M, Newmister, S.A, Caniza, R.K, Busman, M, McCormick, S.P, Berthiller, F, Adam, G, Rayment, I. | | Deposit date: | 2016-10-12 | | Release date: | 2016-11-02 | | Last modified: | 2022-03-16 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal Structure of Os79 (Os04g0206600) from Oryza sativa: A UDP-glucosyltransferase Involved in the Detoxification of Deoxynivalenol.
Biochemistry, 55, 2016
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5TMP
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4M6L
 | | Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dihydrofolate reductase, N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid, ... | | Authors: | Bhabha, G, Ekiert, D.C, Wright, P.E, Wilson, I.A. | | Deposit date: | 2013-08-09 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Divergent evolution of protein conformational dynamics in dihydrofolate reductase.
Nat.Struct.Mol.Biol., 20, 2013
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4D1S
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | Descriptor: | 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | Deposit date: | 2014-05-05 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4D0X
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Canevari, G, Fasolini, M, Bertrand, J, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | Deposit date: | 2014-04-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4D1T
 | | High resolution structure of native tVIM-7 from Pseudomonas aeruginosa | | Descriptor: | METALLO-B-LACTAMASE, ZINC ION | | Authors: | Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O. | | Deposit date: | 2014-05-05 | | Release date: | 2014-06-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | His224 Alters the R2 Drug Binding Site and Phe218 Influences the Catalytic Efficiency in the Metallo-Beta-Lactamase Vim-7.
Antimicrob.Agents Chemother., 58, 2014
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3PNO
 | | Crystal Structure of E.coli Dha kinase DhaK (H56N) | | Descriptor: | PTS-dependent dihydroxyacetone kinase, dihydroxyacetone-binding subunit dhaK | | Authors: | Shi, R, McDonald, L, Matte, A, Cygler, M, Ekiel, I, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | Deposit date: | 2010-11-19 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and mechanistic insight into covalent substrate binding by Escherichia coli dihydroxyacetone kinase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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4D1V
 | | A F218Y mutant of VIM-7 from Pseudomonas aeruginosa | | Descriptor: | METALLO-B-LACTAMASE, ZINC ION | | Authors: | Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O. | | Deposit date: | 2014-05-05 | | Release date: | 2014-06-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | His224 Alters the R2 Drug Binding Site and Phe218 Influences the Catalytic Efficiency in the Metallo-Beta-Lactamase Vim-7.
Antimicrob.Agents Chemother., 58, 2014
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4D3G
 | | Structure of PstA | | Descriptor: | PSTA | | Authors: | Campeotto, I, Freemont, P, Grundling, A. | | Deposit date: | 2014-10-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Complex Structure and Biochemical Characterization of the Staphylococcus Aureus Cyclic Di-AMP Binding Protein Psta, the Founding Member of a New Signal Transduction Protein Family
J.Biol.Chem., 290, 2015
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5T4R
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5TLR
 | | Solution NMR structure of gHwTx-IV | | Descriptor: | Mu-theraphotoxin-Hs2a | | Authors: | Agwa, A.J, Schroeder, C.I. | | Deposit date: | 2016-10-11 | | Release date: | 2017-02-22 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Spider peptide toxin HwTx-IV engineered to bind to lipid membranes has an increased inhibitory potency at human voltage-gated sodium channel hNaV1.7.
Biochim. Biophys. Acta, 1859, 2017
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4M6J
 | | Crystal structure of human dihydrofolate reductase (DHFR) bound to NADPH | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bhabha, G, Ekiert, D.C, Wright, P.E, Wilson, I.A. | | Deposit date: | 2013-08-09 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.201 Å) | | Cite: | Divergent evolution of protein conformational dynamics in dihydrofolate reductase.
Nat.Struct.Mol.Biol., 20, 2013
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4CVD
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5TXG
 | | Crystal structure of the Zika virus NS3 helicase. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NS3 helicase, POTASSIUM ION | | Authors: | Nocadello, S, Light, S.H, Minasov, G, Shuvalova, L, Cardona-Correa, A.A, Ojeda, I, Vargas, J, Johnson, M.E, Lee, H, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of the Zika virus NS3 helicase.
To be published
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4CXJ
 | | BTB domain of KEAP1 C151W mutant | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-07 | | Release date: | 2014-06-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4M28
 | | UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UTP analog dUpCpp | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine, UDP-glucose pyrophosphorylase | | Authors: | Fuehring, J.I, Routier, F.H, Lamerz, A.-C, Baruch, P, Gerardy-Schahn, R, Fedorov, R. | | Deposit date: | 2013-08-05 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Catalytic mechanism and allosteric regulation of UDP-glucose pyrophosphorylase from Leishmania major
ACS CATALYSIS, 3, 2013
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