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PDB: 17822 件
3REY
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Thermostabilised adenosine A2A receptor in complex with XAC
分子名称: 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
著者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.
登録日2011-04-05
公開日2011-09-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.309 Å)
主引用文献Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
4D0W
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Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
分子名称: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2
著者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.
登録日2014-04-30
公開日2014-07-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4KY2
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BU of 4ky2 by Molmil
Transthyretin in complex with the fluorescent folding sensor (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one
分子名称: 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one, Transthyretin
著者Connelly, S, Wilson, I.A, Choi, S.
登録日2013-05-28
公開日2013-08-28
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Bifunctional coumarin derivatives that inhibit transthyretin amyloidogenesis and serve as fluorescent transthyretin folding sensors.
Chem.Commun.(Camb.), 49, 2013
4D1U
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BU of 4d1u by Molmil
A D120A mutant of VIM-7 from Pseudomonas aeruginosa
分子名称: METALLO-B-LACTAMASE, ZINC ION
著者Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O.
登録日2014-05-05
公開日2014-06-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
4KZ9
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Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol)
分子名称: (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
5TG8
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Crystal structure of H15 hemagglutinin from A/shearwater/WA/2576/1979 H15N9 influenza virus
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ...
著者Wilson, I.A, Tzarum, N.
登録日2016-09-27
公開日2017-04-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Unique Structural Features of Influenza Virus H15 Hemagglutinin.
J. Virol., 91, 2017
4CSJ
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The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation
分子名称: 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ...
著者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.
登録日2014-03-07
公開日2014-05-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation.
Bioorg.Med.Chem.Lett., 24, 2014
5TKY
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BU of 5tky by Molmil
Crystal structure of the co-translational Hsp70 chaperone Ssb in the ATP-bound, open conformation
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Putative uncharacterized protein
著者Gumiero, A, Gese, G.V, Weyer, F.A, Lapouge, K, Sinning, I.
登録日2016-10-10
公開日2016-11-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Interaction of the cotranslational Hsp70 Ssb with ribosomal proteins and rRNA depends on its lid domain.
Nat Commun, 7, 2016
4L9V
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Crystal structure of Se-Met derivative MepR F27L mutant from multidrug resistant S. aureus clinical isolate
分子名称: MepR
著者Birukou, I, Brennan, R.G.
登録日2013-06-18
公開日2013-09-11
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.374 Å)
主引用文献The molecular mechanisms of allosteric mutations impairing MepR repressor function in multidrug-resistant strains of Staphylococcus aureus.
MBio, 4, 2013
5TME
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BU of 5tme by Molmil
Crystal structure of Os79 from O. sativa in complex with UDP.
分子名称: Glycosyltransferase, Os79, URIDINE-5'-DIPHOSPHATE
著者Wetterhorn, K.M, Newmister, S.A, Caniza, R.K, Busman, M, McCormick, S.P, Berthiller, F, Adam, G, Rayment, I.
登録日2016-10-12
公開日2016-11-02
最終更新日2022-03-16
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal Structure of Os79 (Os04g0206600) from Oryza sativa: A UDP-glucosyltransferase Involved in the Detoxification of Deoxynivalenol.
Biochemistry, 55, 2016
5TMP
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COMPLEX OF E. COLI THYMIDYLATE KINASE WITH THE BISUBSTRATE INHIBITOR AZTP5A
分子名称: P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTAPHOSPHATE, PROTEIN (THYMIDYLATE KINASE)
著者Lavie, A, Ostermann, N, Schlichting, I.
登録日1998-09-01
公開日1998-11-25
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structural basis for efficient phosphorylation of 3'-azidothymidine monophosphate by Escherichia coli thymidylate kinase.
Proc.Natl.Acad.Sci.USA, 95, 1998
4M6L
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Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid
分子名称: 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, ...
著者Bhabha, G, Ekiert, D.C, Wright, P.E, Wilson, I.A.
登録日2013-08-09
公開日2013-09-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Divergent evolution of protein conformational dynamics in dihydrofolate reductase.
Nat.Struct.Mol.Biol., 20, 2013
4D1S
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Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
分子名称: 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
著者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.
登録日2014-05-05
公開日2014-07-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4D0X
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Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
分子名称: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2
著者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.
登録日2014-04-30
公開日2014-07-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4D1T
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High resolution structure of native tVIM-7 from Pseudomonas aeruginosa
分子名称: METALLO-B-LACTAMASE, ZINC ION
著者Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O.
登録日2014-05-05
公開日2014-06-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献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
3PNO
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BU of 3pno by Molmil
Crystal Structure of E.coli Dha kinase DhaK (H56N)
分子名称: PTS-dependent dihydroxyacetone kinase, dihydroxyacetone-binding subunit dhaK
著者Shi, R, McDonald, L, Matte, A, Cygler, M, Ekiel, I, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
登録日2010-11-19
公開日2011-01-12
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structural and mechanistic insight into covalent substrate binding by Escherichia coli dihydroxyacetone kinase.
Proc.Natl.Acad.Sci.USA, 108, 2011
4D1V
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A F218Y mutant of VIM-7 from Pseudomonas aeruginosa
分子名称: METALLO-B-LACTAMASE, ZINC ION
著者Leiros, H.-K.S, Skagseth, S, Edvardsen, K.S.W, Lorentzen, M.S, Bjerga, G.E.K, Leiros, I, Samuelsen, O.
登録日2014-05-05
公開日2014-06-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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
4D3G
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Structure of PstA
分子名称: PSTA
著者Campeotto, I, Freemont, P, Grundling, A.
登録日2014-10-22
公開日2014-12-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献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
5T4R
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NMR solution structure of the Nav1.7 selective spider venom-derived peptide Pn3a
分子名称: Mu-theraphotoxin-Pn3a
著者Rosengren, K.J, Armstrong, D.A, Vetter, I.
登録日2016-08-30
公開日2017-09-06
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Pharmacological characterisation of the highly Na V 1.7 selective spider venom peptide Pn3a.
Sci Rep, 7, 2017
5TLR
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Solution NMR structure of gHwTx-IV
分子名称: Mu-theraphotoxin-Hs2a
著者Agwa, A.J, Schroeder, C.I.
登録日2016-10-11
公開日2017-02-22
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献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
4M6J
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Crystal structure of human dihydrofolate reductase (DHFR) bound to NADPH
分子名称: Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Bhabha, G, Ekiert, D.C, Wright, P.E, Wilson, I.A.
登録日2013-08-09
公開日2013-09-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.201 Å)
主引用文献Divergent evolution of protein conformational dynamics in dihydrofolate reductase.
Nat.Struct.Mol.Biol., 20, 2013
4CVD
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BU of 4cvd by Molmil
Crystal structure of the central repeat of cell wall binding module of Cpl7
分子名称: LYSOZYME
著者Silva-Martin, N, Uson, I, Rodriguez, D.D, Hermoso, J.A.
登録日2014-03-25
公開日2015-04-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.666 Å)
主引用文献Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan.
Sci Rep, 7, 2017
5TXG
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Crystal structure of the Zika virus NS3 helicase.
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NS3 helicase, POTASSIUM ION
著者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)
登録日2016-11-16
公開日2016-12-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of the Zika virus NS3 helicase.
To be published
4CXJ
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BTB domain of KEAP1 C151W mutant
分子名称: KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者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.
登録日2014-04-07
公開日2014-06-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4M28
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UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UTP analog dUpCpp
分子名称: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine, UDP-glucose pyrophosphorylase
著者Fuehring, J.I, Routier, F.H, Lamerz, A.-C, Baruch, P, Gerardy-Schahn, R, Fedorov, R.
登録日2013-08-05
公開日2014-01-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Catalytic mechanism and allosteric regulation of UDP-glucose pyrophosphorylase from Leishmania major
ACS CATALYSIS, 3, 2013

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