6TM6
 
 | | MUC2 CysD1 domain | | Descriptor: | CALCIUM ION, Mucin-2 | | Authors: | Khmelnitsky, L, Fass, D. | | Deposit date: | 2019-12-03 | | Release date: | 2020-02-19 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Assembly Mechanism of Mucin and von Willebrand Factor Polymers.
Cell, 183, 2020
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3B6X
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5NHF
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2017-05-10 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHJ
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHP
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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3B3X
 | | Crystal structure of class A beta-lactamase of Bacillus licheniformis BS3 with aminocitrate | | Descriptor: | 2-(carboxymethyl)-D-aspartic acid, Beta-lactamase | | Authors: | Sauvage, E, Herman, R, Kerff, F, Charlier, P. | | Deposit date: | 2007-10-23 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis
Bioorg.Med.Chem.Lett., 18, 2008
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3X1S
 | | Crystal structure of the nucleosome core particle | | Descriptor: | CHLORIDE ION, DNA (146-MER), Histone H2A type 1-B/E, ... | | Authors: | Sivaraman, P, Kumarevel, T.S. | | Deposit date: | 2014-11-27 | | Release date: | 2015-09-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Structural and functional analyses of nucleosome complexes with mouse histone variants TH2a and TH2b, involved in reprogramming
Biochem.Biophys.Res.Commun., 464, 2015
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3B83
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5N9L
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive dibenzofuran inhibitor TF (4b) | | Descriptor: | (4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
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2ZL1
 | | MP1-p14 Scaffolding complex | | Descriptor: | Mitogen-activated protein kinase kinase 1-interacting protein 1, Mitogen-activated protein-binding protein-interacting protein | | Authors: | Schrag, J.D, Cygler, M, Munger, C, Magloire, A. | | Deposit date: | 2008-04-02 | | Release date: | 2008-06-24 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex.
J.Mol.Biol., 379, 2008
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2ZLA
 | | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation and crystal structure | | Descriptor: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol, Coactivator peptide DRIP, Vitamin D3 receptor | | Authors: | Shimizu, M, Miyamoto, Y, Nakabayashi, M, Masuno, H, Ikura, T, Ito, N. | | Deposit date: | 2008-04-04 | | Release date: | 2008-06-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation, and crystal structure
Bioorg.Med.Chem., 16, 2008
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5MGI
 | | Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor. | | Descriptor: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid, Carbapenem-hydrolyzing beta-lactamase KPC | | Authors: | Vicario, M, Celenza, G, Bellio, P, Perilli, M.G, Tondi, D, Cendron, L. | | Deposit date: | 2016-11-21 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
Chemmedchem, 13, 2018
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5KHU
 | | Model of human Anaphase-promoting complex/Cyclosome (APC15 deletion mutant), in complex with the Mitotic checkpoint complex (APC/C-CDC20-MCC) based on cryo EM data at 4.8 Angstrom resolution | | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Yamaguchi, M, VanderLinden, R, Dube, P, Stark, H, Schulman, B. | | Deposit date: | 2016-06-15 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Cryo-EM of Mitotic Checkpoint Complex-Bound APC/C Reveals Reciprocal and Conformational Regulation of Ubiquitin Ligation.
Mol.Cell, 63, 2016
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2C3T
 | | Human glutathione-S-transferase T1-1, W234R mutant, apo form | | Descriptor: | GLUTATHIONE S-TRANSFERASE THETA 1 | | Authors: | Tars, K, Larsson, A.-K, Shokeer, A, Olin, B, Mannervik, B, Kleywegt, G.J. | | Deposit date: | 2005-10-12 | | Release date: | 2005-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis of the Suppressed Catalytic Activity of Wild-Type Human Glutathione Transferase T1-1 Compared to its W234R Mutant.
J.Mol.Biol., 355, 2006
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2C3N
 | | Human glutathione-S-transferase T1-1, apo form | | Descriptor: | GLUTATHIONE S-TRANSFERASE THETA 1, IODIDE ION | | Authors: | Tars, K, Larsson, A.-K, Shokeer, A, Olin, B, Mannervik, B, Kleywegt, G.J. | | Deposit date: | 2005-10-11 | | Release date: | 2005-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis of the Suppressed Catalytic Activity of Wild-Type Human Glutathione Transferase T1-1 Compared to its W234R Mutant.
J.Mol.Biol., 355, 2006
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2ZCQ
 | | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-652 | | Descriptor: | (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid, Dehydrosqualene synthase, MAGNESIUM ION | | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H, Oldfield, E. | | Deposit date: | 2007-11-11 | | Release date: | 2008-03-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A cholesterol biosynthesis inhibitor blocks Staphylococcus aureus virulence.
Science, 319, 2008
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2BQR
 | | DNA Adduct Bypass Polymerization by Sulfolobus solfataricus Dpo4. Analysis and Crystal Structures of Multiple Base-Pair Substitution and Frameshift Products with the Adduct 1,N2-Ethenoguanine | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP *TP*TP*C)-3', 5'-D(*TP*CP*AP*TP*GNEP*GP*AP*AP*TP*CP*CP *TP*TP*CP*CP*CP*CP*C)-3', ... | | Authors: | Irimia, A, Loukachevitch, L.V, Egli, M. | | Deposit date: | 2005-04-27 | | Release date: | 2005-06-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | DNA Adduct Bypass Polymerization by Sulfolobus Solfataricus DNA Polymerase Dpo4: Analysis and Crystal Structures of Multiple Base Pair Substitution and Frameshift Products with the Adduct 1,N2-Ethenoguanine.
J.Biol.Chem., 280, 2005
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2C35
 | | Subunits Rpb4 and Rpb7 of human RNA polymerase II | | Descriptor: | DNA-DIRECTED RNA POLYMERASE II 16 KDA POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 19 KDA POLYPEPTIDE | | Authors: | Meka, H, Werner, F, Cordell, S.C, Onesti, S, Brick, P. | | Deposit date: | 2005-10-04 | | Release date: | 2005-11-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure and RNA Binding of the Rpb4/Rpb7 Subunits of Human RNA Polymerase II.
Nucleic Acids Res., 33, 2005
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4AG8
 | | CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl-vinyl)-1H- indazol-6-ylsulfanyl)-benzamide) | | Descriptor: | AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | McTigue, M, Wickersham, J, Pinko, C, Kania, R.S, Bender, S. | | Deposit date: | 2012-01-24 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5N9K
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) | | Descriptor: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.643 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
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5N9N
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) | | Descriptor: | (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
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5M6O
 | | Frutapin complexed with alpha-D-mannose | | Descriptor: | Frutapin, alpha-D-mannopyranose | | Authors: | de Sousa, F.D, Guo, J, Coker, A.R, de Oliveira Monteiro-Moreira, A, de Azevedo Moreira, R. | | Deposit date: | 2016-10-25 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Frutapin, a lectin fromArtocarpus incisa(breadfruit): cloning, expression and molecular insights.
Biosci. Rep., 37, 2017
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4AGC
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) | | Descriptor: | AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | Mctigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Kania, R.S. | | Deposit date: | 2012-01-26 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5MAS
 | | Peptaibol Bergofungin A | | Descriptor: | Bergofungin A | | Authors: | Gessmann, R, Petratos, K. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (0.84 Å) | | Cite: | A natural, single-residue substitution yields a less active peptaibiotic: the structure of bergofungin A at atomic resolution.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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2CFD
 | | AGAO in complex with wc4l3 (Ru-wire inhibitor, 4-carbon linker, lambda enantiomer, data set 3) | | Descriptor: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM, COPPER (II) ION, GLYCEROL, ... | | Authors: | Langley, D.B, Duff, A.P, Freeman, H.C, Guss, J.M, Juda, G.A, Dooley, D.M, Contakes, S.M, Halpern-Manners, N.W, Dunn, A.R, Gray, H.B. | | Deposit date: | 2006-02-20 | | Release date: | 2007-05-01 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enantiomer-Specific Binding of Ruthenium(II) Molecular Wires by the Amine Oxidase of Arthrobacter Globiformis.
J.Am.Chem.Soc., 130, 2008
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