5WFJ
 
 | | THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR | | Descriptor: | 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3 | | Authors: | Sack, J. | | Deposit date: | 2017-07-12 | | Release date: | 2017-10-04 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of highly potent, selective, covalent inhibitors of JAK3.
Bioorg. Med. Chem. Lett., 27, 2017
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5XPC
 | | Crystal Structure of Drep4 CIDE domain | | Descriptor: | DNAation factor-related protein 4, GLYCEROL | | Authors: | Park, H.H, Jeong, J.H. | | Deposit date: | 2017-06-01 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | CIDE domains form functionally important higher-order assemblies for DNA fragmentation.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4NY9
 | | Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | | Descriptor: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Khan, J.A, Camac, D.M. | | Deposit date: | 2013-12-10 | | Release date: | 2014-08-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis.
J.Med.Chem., 57, 2014
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4PSX
 | | Crystal structure of histone acetyltransferase complex | | Descriptor: | COENZYME A, Histone H3, Histone H4, ... | | Authors: | Yang, M, Li, Y. | | Deposit date: | 2014-03-08 | | Release date: | 2014-07-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.509 Å) | | Cite: | Hat2p recognizes the histone H3 tail to specify the acetylation of the newly synthesized H3/H4 heterodimer by the Hat1p/Hat2p complex
Genes Dev., 28, 2014
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4P58
 | | Crystal structure of mouse comt bound to an inhibitor | | Descriptor: | 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole, Catechol O-methyltransferase | | Authors: | Lanier, M. | | Deposit date: | 2014-03-15 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).
J.Med.Chem., 57, 2014
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4PSW
 | | Crystal structure of histone acetyltransferase complex | | Descriptor: | COENZYME A, Histone H4 type VIII, Histone acetyltransferase type B catalytic subunit, ... | | Authors: | Yang, M, Li, Y. | | Deposit date: | 2014-03-08 | | Release date: | 2014-07-09 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Hat2p recognizes the histone H3 tail to specify the acetylation of the newly synthesized H3/H4 heterodimer by the Hat1p/Hat2p complex
Genes Dev., 28, 2014
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5YU9
 | | Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor | | Authors: | Yan, X.E, Yun, C.H. | | Deposit date: | 2017-11-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation.
Oncotarget, 7, 2016
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6AU2
 | | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-30 | | Release date: | 2017-10-11 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification and characterization of the first fragment hits for SETDB1 Tudor domain.
Bioorg.Med.Chem., 27, 2019
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6BHG
 | | Crystal structure of SETDB1 with a modified H3 peptide | | Descriptor: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, UNKNOWN ATOM OR ION | | Authors: | Qin, S, Tempel, W, Dong, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-10-30 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1.
Nat Commun, 8, 2017
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6BHI
 | | Crystal structure of SETDB1 with a modified H3 peptide | | Descriptor: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, UNKNOWN ATOM OR ION | | Authors: | Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-10-30 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1.
Nat Commun, 8, 2017
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6BHD
 | | Crystal structure of SETDB1 with a modified H3 peptide | | Descriptor: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, SODIUM ION, ... | | Authors: | Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-10-30 | | Release date: | 2017-12-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1.
Nat Commun, 8, 2017
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6BHH
 | | Crystal structure of SETDB1 with a modified H3 peptide | | Descriptor: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ... | | Authors: | Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-10-30 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1.
Nat Commun, 8, 2017
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6BHE
 | | Crystal structure of SETDB1 with a modified H3 peptide | | Descriptor: | Histone H3.1, Histone-lysine N-methyltransferase SETDB1, UNKNOWN ATOM OR ION | | Authors: | Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-10-30 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | H3K14ac is linked to methylation of H3K9 by the triple Tudor domain of SETDB1.
Nat Commun, 8, 2017
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6ATT
 | | 39S Fab bound to HER2 ecd | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 39S Fab heavy chain, ... | | Authors: | Oganesyan, V.Y, Dall'Acqua, W.F. | | Deposit date: | 2017-08-29 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.77 Å) | | Cite: | Structural insights into the mechanism of action of a biparatopic anti-HER2 antibody.
J. Biol. Chem., 293, 2018
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7FWU
 | | Crystal Structure of human FABP4 in complex with 2-(fluoren-9-ylidenemethyl)-4-hydroxy-2,3-dihydropyran-6-one | | Descriptor: | (6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Wu, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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2I7C
 | | The crystal structure of spermidine synthase from p. falciparum in complex with AdoDATO | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, GLYCEROL, S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE, ... | | Authors: | Qiu, W, Dong, A, Ren, H, Wu, H, Wasney, G, Vedadi, M, Lew, J, Kozieradski, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Plotnikov, A.N, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-08-30 | | Release date: | 2006-09-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO.
J.Mol.Biol., 373, 2007
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6M32
 | | Cryo-EM structure of FMO-RC complex from green sulfur bacteria | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene, ... | | Authors: | Chen, J.H, Zhang, X. | | Deposit date: | 2020-03-02 | | Release date: | 2020-11-25 | | Last modified: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Architecture of the photosynthetic complex from a green sulfur bacterium.
Science, 370, 2020
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6JWE
 | | structure of RET G-quadruplex in complex with colchicine | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*T)-3'), N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | | Authors: | Wang, F, Wang, C, Liu, Y, Lan, W.X, Li, Y.M, Wang, R.X, Cao, C. | | Deposit date: | 2019-04-20 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Colchicine selective interaction with oncogene RET G-quadruplex revealed by NMR.
Chem.Commun.(Camb.), 56, 2020
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6JWD
 | | structure of RET G-quadruplex in complex with berberine | | Descriptor: | BERBERINE, DNA (5'-D(*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*T)-3') | | Authors: | Wang, F, Wang, C, Liu, Y, Lan, W.X, Li, Y.M, Wang, R.X, Cao, C. | | Deposit date: | 2019-04-19 | | Release date: | 2020-04-22 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Colchicine selective interaction with oncogene RET G-quadruplex revealed by NMR.
Chem.Commun.(Camb.), 56, 2020
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1QFW
 | | TERNARY COMPLEX OF HUMAN CHORIONIC GONADOTROPIN WITH FV ANTI ALPHA SUBUNIT AND FV ANTI BETA SUBUNIT | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY (ANTI ALPHA SUBUNIT) (HEAVY CHAIN), ANTIBODY (ANTI ALPHA SUBUNIT) (LIGHT CHAIN), ... | | Authors: | Tegoni, M, Spinelli, S, Cambillau, C. | | Deposit date: | 1999-04-15 | | Release date: | 2000-04-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of a ternary complex between human chorionic gonadotropin (hCG) and two Fv fragments specific for the alpha and beta-subunits.
J.Mol.Biol., 289, 1999
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7WVZ
 | | CalA3_modular PKS_KS-AT-DH-KR | | Descriptor: | Beta-ketoacyl-acyl-carrier-protein synthase I | | Authors: | Wang, J, Wang, Z. | | Deposit date: | 2022-02-12 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | C-N bond formation by a polyketide synthase.
Nat Commun, 14, 2023
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4FU6
 | | Crystal structure of the PSIP1 PWWP domain | | Descriptor: | GLYCEROL, PC4 and SFRS1-interacting protein, SULFATE ION, ... | | Authors: | Qin, S, Tempel, W, Xu, C, Wu, H, Dong, A, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-28 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and function of the nucleosome-binding PWWP domain.
Trends Biochem.Sci., 39, 2014
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1C8E
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1C8F
 | | FELINE PANLEUKOPENIA VIRUS EMPTY CAPSID STRUCTURE | | Descriptor: | CALCIUM ION, FELINE PANLEUKOPENIA VIRUS CAPSID | | Authors: | Rossmann, M.G, Simpson, A.A. | | Deposit date: | 2000-05-05 | | Release date: | 2000-08-09 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Host range and variability of calcium binding by surface loops in the capsids of canine and feline parvoviruses.
J.Mol.Biol., 300, 2000
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2LBS
 | | Solution structure of double-stranded RNA binding domain of S. cerevisiae RNase III (Rnt1p) in complex with AAGU tetraloop hairpin | | Descriptor: | RNA (32-MER), Ribonuclease 3 | | Authors: | Wang, Z, Hartman, E, Roy, K, Chanfreau, G, Feigon, J. | | Deposit date: | 2011-04-06 | | Release date: | 2011-08-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of a Yeast RNase III dsRBD Complex with a Noncanonical RNA Substrate Provides New Insights into Binding Specificity of dsRBDs.
Structure, 19, 2011
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