4KUM
 
 | | Structure of LSD1-CoREST-Tetrahydrofolate complex | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Luka, Z, Pakhomova, S, Loukachevitch, L.V, Calcutt, M.W, Newcomer, M.E, Wagner, C. | | Deposit date: | 2013-05-22 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Crystal structure of the histone lysine specific demethylase LSD1 complexed with tetrahydrofolate.
Protein Sci., 23, 2014
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4KXY
 | | Human transketolase in complex with ThDP analogue (R)-2-(1,2-dihydroxyethyl)-3-deaza-ThDP | | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate, CALCIUM ION, ... | | Authors: | Neumann, P, Luedtke, S, Erixon, K.M, Leeper, F, Kluger, R, Ficner, R, Tittmann, K. | | Deposit date: | 2013-05-28 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Nat Chem, 5, 2013
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6Y08
 | | Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Sulfamethoxazole, Thymidylate synthase | | Authors: | Maj, P, Jarmula, A, Wilk, P, Weiss, M.S, Rode, W. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.297 Å) | | Cite: | Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole
To Be Published
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4L4S
 | | Structural characterisation of the NADH binary complex of human lactate dehydrogenase M isozyme | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase A chain | | Authors: | Dempster, S, Harper, S, Moses, J.E, Dreveny, I. | | Deposit date: | 2013-06-09 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural characterization of the apo form and NADH binary complex of human lactate dehydrogenase.
Acta Crystallogr.,Sect.D, 70, 2014
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5N2M
 | | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
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4L6S
 | | PARP complexed with benzo[1,4]oxazin-3-one inhibitor | | Descriptor: | (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Dougan, D.R, Mol, C.D, Lawson, J.D. | | Deposit date: | 2013-06-12 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors
Bioorg.Med.Chem.Lett., 23, 2013
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6YQZ
 | | N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2020-04-18 | | Release date: | 2021-03-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
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4KTV
 | | Structural insights of MAT enzymes: MATa2b complexed with adenosine and pyrophosphate | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | | Deposit date: | 2013-05-21 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure and function study of the complex that synthesizes S-adenosylmethionine.
IUCrJ, 1, 2014
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5NGZ
 | | Ube2T in complex with fragment EM04 | | Descriptor: | 1-(1,3-benzothiazol-2-yl)methanamine, Ubiquitin-conjugating enzyme E2 T | | Authors: | Morreale, F.E, Bortoluzzi, A, Chaugule, V.K, Arkinson, C, Walden, H, Ciulli, A. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening.
J. Med. Chem., 60, 2017
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2X2D
 | | acetyl-CypA:HIV-1 N-term capsid domain complex | | Descriptor: | CAPSID PROTEIN P24, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Lammers, M, Neumann, H, Chin, J.W, James, L.C. | | Deposit date: | 2010-01-12 | | Release date: | 2010-03-23 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Acetylation Regulates Cyclophilin a Catalysis, Immunosuppression and HIV Isomerisation
Nat.Chem.Biol., 6, 2010
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5LSK
 | | CRYSTAL STRUCTURE OF THE HUMAN KINETOCHORE MIS12-CENP-C COMPLEX | | Descriptor: | Centromere protein C, Kinetochore-associated protein DSN1 homolog, Kinetochore-associated protein NSL1 homolog, ... | | Authors: | Vetter, I.R, Petrovic, A, Keller, J, Liu, Y. | | Deposit date: | 2016-09-02 | | Release date: | 2016-11-16 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (3.502 Å) | | Cite: | Structure of the MIS12 Complex and Molecular Basis of Its Interaction with CENP-C at Human Kinetochores.
Cell, 167, 2016
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5LZV
 | | Structure of the mammalian ribosomal termination complex with accommodated eRF1(AAQ) and ABCE1. | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 5.8S ribosomal RNA, ... | | Authors: | Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S. | | Deposit date: | 2016-10-02 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
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7FJ2
 | | Structure of FOXM1 homodimer bound to a palindromic DNA site | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*AP*AP*AP*CP*AP*TP*GP*TP*TP*TP*AP*CP*GP*GP*T)-3'), Forkhead box protein M1 | | Authors: | Dai, S.Y, Li, J, Zhang, H.J. | | Deposit date: | 2021-08-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.098 Å) | | Cite: | Mechanistic Insights into the Preference for Tandem Binding Sites in DNA Recognition by FOXM1.
J.Mol.Biol., 434, 2021
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5M3A
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | Deposit date: | 2016-10-14 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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2X2C
 | | acetyl-CypA:cyclosporine complex | | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Lammers, M, Neumann, H, Chin, J.W, James, L.C. | | Deposit date: | 2010-01-12 | | Release date: | 2010-03-23 | | Last modified: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Acetylation Regulates Cyclophilin a Catalysis, Immunosuppression and HIV Isomerisation
Nat.Chem.Biol., 6, 2010
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7FBR
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4N1S
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LWB
 | | Crystal structure of human JARID1B in complex with S40650a | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-10-26 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40650a
to be published
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5M23
 | | Modulation of MLL1 Methyltransferase Activity | | Descriptor: | 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide, WD repeat-containing protein 5 | | Authors: | Srinivasan, V. | | Deposit date: | 2016-10-11 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Controlled inhibition of methyltransferases using photoswitchable peptidomimetics: towards an epigenetic regulation of leukemia.
Chem Sci, 8, 2017
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4N1O
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6YSH
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5NNG
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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7EPZ
 | | Overall structure of Erastin-bound xCT-4F2hc complex | | Descriptor: | 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE, 2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Chi, X.M, Zhou, Q. | | Deposit date: | 2021-04-28 | | Release date: | 2022-04-06 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The structure of erastin-bound xCT-4F2hc complex reveals molecular mechanisms underlying erastin-induced ferroptosis.
Cell Res., 32, 2022
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5NQB
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