7Z75
 
 | | PI3KC2a core in complex with PITCOIN3 | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
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8A9I
 | | PI3KC2a core in complex with PITCOIN1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ... | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
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5MB2
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2WPD
 | | The Mg.ADP inhibited state of the yeast F1c10 ATP synthase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP SYNTHASE SUBUNIT 9, ... | | Authors: | Dautant, A, Velours, J, Giraud, M.-F. | | Deposit date: | 2009-08-05 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.432 Å) | | Cite: | Crystal Structure of the Mg.Adp-Inhibited State of the Yeast F1C10-ATP Synthase.
J.Biol.Chem., 285, 2010
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1Y93
 | | Crystal structure of the catalytic domain of human MMP12 complexed with acetohydroxamic acid at atomic resolution | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | | Deposit date: | 2004-12-14 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure
Proc.Natl.Acad.Sci.Usa, 102, 2005
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4QS5
 | | CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND MANGANESE AND 3-methoxy-4-hydroxy-5-nitrobenzoic acid, THE D314N MUTANT | | Descriptor: | 4-hydroxy-3-methoxy-5-nitrobenzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-02 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of 5-CARBOXYVANILLATE Decarboxylase from Novosphingobium Aromaticivorans
To be Published
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4QRO
 | | CRYSTAL STRUCTURE of DIHYDROXYBENZOIC ACID DECARBBOXYLASE BPRO_2061 (TARGET EFI-500288) FROM POLAROMONAS SP. JS666 WITH BOUND MANGANESE AND AN INHIBITOR, 2-NITRORESORCINOL | | Descriptor: | 2-nitrobenzene-1,3-diol, ACETATE ION, BICARBONATE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Gerlt, J.A, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-01 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Dihydroxybenzoate Decarboxylase from Frompolaromonas Sp WITH BOUND MANGANESE AND 2-NITRORESORCINOL
To be Published
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8PEQ
 | | Complex of diubiquitin-derived artificial binding protein (Affilin) variant Af2 with its target oncofetal fibronectin (fragment 7B8) | | Descriptor: | Affilin variant Af2, Fibronectin, SULFATE ION | | Authors: | Parthier, C, Katzschmann, A, Fiedler, E, Haupts, U, Reimann, A. | | Deposit date: | 2023-06-14 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Ubiquitin-derived artificial binding proteins targeting oncofetal fibronectin reveal scaffold plasticity by beta-strand slippage.
Commun Biol, 7, 2024
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1RMZ
 | | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH at 1.3 A resolution | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-11-28 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Conformational variability of matrix metalloproteinases: beyond a single 3D structure.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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8PF0
 | | Diubiquitin-derived artificial binding protein (Affilin) variant Af1 specific to oncofetal fibronectin | | Descriptor: | Affilin variant Af1 (77405), COPPER (II) ION, IMIDAZOLE | | Authors: | Parthier, C, Katzschmann, A, Fiedler, E, Haupts, U, Reimann, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ubiquitin-derived artificial binding proteins targeting oncofetal fibronectin reveal scaffold plasticity by beta-strand slippage.
Commun Biol, 7, 2024
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2X06
 | | SULFOLACTATE DEHYDROGENASE FROM METHANOCALDOCOCCUS JANNASCHII | | Descriptor: | L-SULFOLACTATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Irimia, A, Madern, D, Zaccai, G, Vellieux, F.M.D. | | Deposit date: | 2009-12-07 | | Release date: | 2009-12-15 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Methanoarchaeal Sulfolactate Dehydrogenase: Prototype of a New Family of Nadh-Dependent Enzymes.
Embo J., 23, 2004
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6ESF
 | | Nucleosome : Class 1 | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B 1.1, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Histone octamer rearranges to adapt to DNA unwrapping.
Nat. Struct. Mol. Biol., 25, 2018
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6ESG
 | | Nucleosome breathing : Class 2 | | Descriptor: | DNA (141-MER), Histone H2A, Histone H2B 1.1, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (5.4 Å) | | Cite: | Histone octamer rearranges to adapt to DNA unwrapping.
Nat. Struct. Mol. Biol., 25, 2018
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3FC2
 | | PLK1 in complex with BI6727 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bader, G. | | Deposit date: | 2008-11-21 | | Release date: | 2009-05-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | BI 6727, A Polo-like Kinase Inhibitor with Improved Pharmacokinetic Profile and Broad Antitumor Activity.
Clin.Cancer Res., 15, 2009
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6ESH
 | | Nucleosome breathing : Class 3 | | Descriptor: | DNA (137-MER), Histone H2A, Histone H2B 1.1, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (5.1 Å) | | Cite: | Histone octamer rearranges to adapt to DNA unwrapping.
Nat. Struct. Mol. Biol., 25, 2018
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6ESI
 | | Nucleosome breathing : Class 4 | | Descriptor: | DNA (133-MER), Histone H2A, Histone H2B 1.1, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Histone octamer rearranges to adapt to DNA unwrapping.
Nat. Struct. Mol. Biol., 25, 2018
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6FQ8
 | | Class 3 : translocated nucleosome | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2018-02-13 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structural rearrangements of the histone octamer translocate DNA.
Nat Commun, 9, 2018
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8WGN
 | | Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1 | | Descriptor: | (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Decharuangsilp, S, Arwon, U, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2023-09-22 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
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8WGM
 | | Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP | | Descriptor: | (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Arwon, U, Decharuangsilp, S, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2023-09-22 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
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6FQ6
 | | Class 2 : distorted nucleosome | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2018-02-13 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural rearrangements of the histone octamer translocate DNA.
Nat Commun, 9, 2018
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6FQ5
 | | Class 1 : canonical nucleosome | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B, ... | | Authors: | Bilokapic, S, Halic, M. | | Deposit date: | 2018-02-13 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural rearrangements of the histone octamer translocate DNA.
Nat Commun, 9, 2018
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4EPC
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7B9H
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | | Authors: | Torretta, A, Abbate, S, Parisini, E. | | Deposit date: | 2020-12-14 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
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7AY6
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-41b | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ... | | Authors: | Torretta, A, Abbate, S, Parisini, E. | | Deposit date: | 2020-11-11 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
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3NAX
 | | PDK1 in complex with inhibitor MP7 | | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Yan, Y, Munshi, S.K, Allison, T. | | Deposit date: | 2010-06-02 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor.
J.Biol.Chem., 286, 2011
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