8I60
 
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7PSJ
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VL166 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PR6
 | | Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PR9
 | | Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor VL166 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Glyco_hydro_44 domain-containing protein | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6BCO
 | | cryo-EM structure of TRPM4 in ATP bound state with short coiled coil at 2.9 angstrom resolution | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Transient receptor potential cation channel subfamily M member 4 | | Authors: | Guo, J, She, J, Chen, Q, Bai, X, Jiang, Y. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-13 | | Last modified: | 2019-11-20 | | Method: | ELECTRON MICROSCOPY (2.88 Å) | | Cite: | Structures of the calcium-activated, non-selective cation channel TRPM4.
Nature, 552, 2017
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7B8D
 | | Notum-Fragment 151 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jonees, E.Y. | | Deposit date: | 2020-12-12 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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6F7C
 | | TUBULIN-Compound 12 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Prota, A.E, Steinmetz, M.O. | | Deposit date: | 2017-12-08 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Structural Basis of Colchicine-Site targeting Acylhydrazones active against Multidrug-Resistant Acute Lymphoblastic Leukemia.
Iscience, 21, 2019
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8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
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6SKC
 | | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A | | Descriptor: | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide, BENZAMIDINE, GLYCEROL, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-08-15 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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7B85
 | | Crystal Structure of EGFR-WT in Complex with TAK-788 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-12-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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8IQF
 | | Cryo-EM structure of the dimeric human CAF1-H3-H4 complex | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ... | | Authors: | Liu, C.P, Yu, Z.Y, Xu, R.M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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8IQG
 | | Cryo-EM structure of the monomeric human CAF1-H3-H4 complex | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ... | | Authors: | Liu, C.P, Yu, Z.Y, Xu, R.M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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5I50
 | | Structure of OmoMYC bound to double-stranded DNA | | Descriptor: | DNA (5'-D(P*CP*AP*CP*CP*CP*GP*GP*TP*CP*AP*CP*GP*TP*GP*GP*CP*CP*TP*AP*CP*AP*C)-3'), DNA (5'-D(P*GP*TP*GP*TP*AP*GP*GP*CP*CP*AP*CP*GP*TP*GP*AP*CP*CP*GP*GP*GP*TP*G)-3'), Myc proto-oncogene protein | | Authors: | Koelmel, W, Jung, L.A, Kuper, J, Eilers, M, Kisker, C. | | Deposit date: | 2016-02-13 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | OmoMYC blunts promoter invasion by oncogenic MYC to inhibit gene expression characteristic of MYC-dependent tumors.
Oncogene, 36, 2017
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4XV9
 | | B-Raf Kinase domain in complex with PLX5568 | | Descriptor: | N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide, SULFATE ION, Serine/threonine-protein kinase B-raf | | Authors: | zhang, Y, zhang, c, wang, w. | | Deposit date: | 2015-01-26 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation.
Nature, 526, 2015
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6YKS
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11d | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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7JY5
 | | Structure of human p97 in complex with ATPgammaS and Npl4/Ufd1 (masked around p97) | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Transitional endoplasmic reticulum ATPase | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-20 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Seesaw conformations of Npl4 in the human p97 complex and the inhibitory mechanism of a disulfiram derivative.
Nat Commun, 12, 2021
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2NVC
 | | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3) | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-11-12 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
J.Mol.Biol., 369, 2007
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6YKT
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11e | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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5JJZ
 | | Chromo domain of human Chromodomain Protein, Y-Like 2 | | Descriptor: | Chromodomain Y-like protein 2, LYS-LYS-LYS-ALA-ARG-MLY-SER-ALA-GLY-ALA-ALA-LYS-TYR | | Authors: | DONG, A, DOMBROVSKI, L, LOPPNAU, P, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, MIN, J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-04-25 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of CDYL2 domain of human CDYL2 protein
to be published
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6C9A
 | | Cryo-EM structure of mouse TPC1 channel in the PtdIns(3,5)P2-bound state | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | She, J, Guo, J, Chen, Q, Bai, X, Jiang, Y. | | Deposit date: | 2018-01-25 | | Release date: | 2018-04-04 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into the voltage and phospholipid activation of the mammalian TPC1 channel.
Nature, 556, 2018
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6YKL
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11k | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6YKU
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11f | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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8V6V
 | | Cryo-EM structure of doubly-bound SNF2h-nucleosome complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Histone H2A type 1, Histone H2B, ... | | Authors: | Chio, U.S, Palovcak, E, Armache, J.P, Narlikar, G.J, Cheng, Y. | | Deposit date: | 2023-12-03 | | Release date: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Functionalized graphene-oxide grids enable high-resolution cryo-EM structures of the SNF2h-nucleosome complex without crosslinking.
Nat Commun, 15, 2024
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6R3L
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8V4Y
 | | Cryo-EM structure of singly-bound SNF2h-nucleosome complex with SNF2h at inactive SHL2 (conformation 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Histone H2A type 1, ... | | Authors: | Chio, U.S, Palovcak, E, Armache, J.P, Narlikar, G.J, Cheng, Y. | | Deposit date: | 2023-11-29 | | Release date: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Functionalized graphene-oxide grids enable high-resolution cryo-EM structures of the SNF2h-nucleosome complex without crosslinking.
Nat Commun, 15, 2024
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