6H50
 
 | | Crystal structure of human KDM5B in complex with compound 34a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6H4V
 | | Crystal structure of human KDM4A in complex with compound 34g | | Descriptor: | 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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8FOX
 | | AbeH (Tryptophan-5-halogenase) | | Descriptor: | SULFATE ION, Tryptophan 5-halogenase | | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | | Deposit date: | 2023-01-03 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH.
Biorxiv, 2023
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8FOV
 | | AbeH (Tryptophan-5-halogenase) bound to FAD and Cl | | Descriptor: | ACETATE ION, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Ashaduzzaman, M, Bellizzi, J.J. | | Deposit date: | 2023-01-03 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH.
Biorxiv, 2023
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1E3O
 | | Crystal structure of Oct-1 POU dimer bound to MORE | | Descriptor: | 5'-D(*AP*TP*GP*CP*AP*TP*GP*AP*GP*GP*A)-3', 5'-D(*TP*CP*CP*TP*CP*AP*TP*GP*CP*AP*T)-3', OCTAMER-BINDING TRANSCRIPTION FACTOR 1 | | Authors: | Remenyi, A, Tomilin, A, Pohl, E, Schoeler, H, Wilmanns, M. | | Deposit date: | 2000-06-20 | | Release date: | 2001-11-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Differential Dimer Activities of the Transcription Factor Oct-1 by DNA-Induced Interface Swapping
Mol.Cell, 8, 2001
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5NL6
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8GCV
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7B21
 | | The X183 domain from Cellvibrio japonicus Cbp2D | | Descriptor: | 1,2-ETHANEDIOL, Carbohydrate binding protein, putative, ... | | Authors: | Branch, J, Hemsworth, G.R. | | Deposit date: | 2020-11-25 | | Release date: | 2021-07-21 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | C-type cytochrome-initiated reduction of bacterial lytic polysaccharide monooxygenases.
Biochem.J., 478, 2021
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8GCT
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8GCS
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8GCX
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5NL7
 | | The crystal structure of the Actin Binding Domain (ABD) of alpha actinin from Entamoeba histolytica | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Calponin homology domain protein putative | | Authors: | Pinotsis, N, Djinovic-Carugo, K, Khan, M.B. | | Deposit date: | 2017-04-04 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Calcium modulates the domain flexibility and function of an alpha-actinin similar to the ancestral alpha-actinin.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1HF0
 | | Crystal structure of the DNA-binding domain of Oct-1 bound to DNA as a dimer | | Descriptor: | DNA 5'-D(*CP*AP*CP*AP*TP*TP*TP*GP*AP*AP*AP*GP*GP* CP*AP*AP*AP*TP*GP*GP*AP*G)-3', DNA 5'-D(*CP*TP*CP*CP*AP*TP*TP*TP*GP*CP*CP*TP*TP* TP*CP*AP*AP*AP*TP*GP*TP*G)-3', OCTAMER-BINDING TRANSCRIPTION FACTOR 1 | | Authors: | Remenyi, A, Tomilin, A, Pohl, E, Scholer, H.R, Wilmanns, M. | | Deposit date: | 2000-11-27 | | Release date: | 2001-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Differential Dimer Activities of the Transcription Factor Oct-1 by DNA-Induced Interface Swapping
Mol.Cell, 8, 2001
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3HA8
 | | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | | Authors: | Zhao, B, Clark, M.A. | | Deposit date: | 2009-05-01 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
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3HA6
 | | Crystal structure of aurora A in complex with TPX2 and compound 10 | | Descriptor: | N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2 | | Authors: | Zhao, B, Clark, M.A. | | Deposit date: | 2009-05-01 | | Release date: | 2009-08-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
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7AEL
 | | alpha 1-antitrypsin (C232S) complexed with GSK716 | | Descriptor: | Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin.
Embo Mol Med, 13, 2021
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6NTD
 | | Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 12 of CRAF Kinase protein | | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | | Deposit date: | 2019-01-28 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids.
J.Biol.Chem., 295, 2020
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6NTC
 | | Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 1 of CRAF Kinase protein | | Descriptor: | GLYCEROL, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | | Deposit date: | 2019-01-28 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids.
J.Biol.Chem., 295, 2020
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1GT0
 | | Crystal structure of a POU/HMG/DNA ternary complex | | Descriptor: | 5'-D(*AP*TP*CP*CP*CP*AP*TP*TP*AP*GP* CP*AP*TP*CP*CP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3', 5'-D(*TP*TP*CP*TP*TP*TP*GP*TP*TP*TP* GP*GP*AP* TP*GP*CP*TP*AP*AP*TP*GP*GP*GP*A)-3', OCTAMER-BINDING TRANSCRIPTION FACTOR 1, ... | | Authors: | Remenyi, A, Wilmanns, M. | | Deposit date: | 2002-01-09 | | Release date: | 2003-01-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of a POU/Hmg/DNA Ternary Complex Suggests Differential Assembly of Oct4 and Sox2 on Two Enhancers
Genes Dev., 17, 2003
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5LE0
 | | MICAL1 Cterminal domain | | Descriptor: | Protein-methionine sulfoxide oxidase MICAL1 | | Authors: | Hammich, H, Pylypenko, O, Houdusse, A. | | Deposit date: | 2016-06-29 | | Release date: | 2017-03-01 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Oxidation of F-actin controls the terminal steps of cytokinesis.
Nat Commun, 8, 2017
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5MEC
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5MEB
 | | Crystal structure of yeast Cdt1 C-terminal domain | | Descriptor: | Cell division cycle protein CDT1, SULFATE ION | | Authors: | Pye, V.E, Frigola, J, Diffley, J.F.X, Cherepanov, P. | | Deposit date: | 2016-11-14 | | Release date: | 2017-05-17 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cdt1 stabilizes an open MCM ring for helicase loading.
Nat Commun, 8, 2017
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5MEA
 | | Crystal structure of yeast Cdt1 (N terminal and middle domain), form 2. | | Descriptor: | Cell division cycle protein CDT1, GLYCEROL, SULFATE ION | | Authors: | Pye, V.E, Frigola, J, Diffley, J.F.X, Cherepanov, P. | | Deposit date: | 2016-11-14 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Cdt1 stabilizes an open MCM ring for helicase loading.
Nat Commun, 8, 2017
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5ME9
 | | Crystal structure of yeast Cdt1 (N terminal and middle domain), form 1. | | Descriptor: | Cell division cycle protein CDT1, GLYCEROL, SULFATE ION | | Authors: | Pye, V.E, Frigola, J, Diffley, J.F.X, Cherepanov, P. | | Deposit date: | 2016-11-14 | | Release date: | 2017-05-17 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cdt1 stabilizes an open MCM ring for helicase loading.
Nat Commun, 8, 2017
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4YNB
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2015-03-09 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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