8WYG
 
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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5ZCK
 | | Structure of the RIP3 core region | | Descriptor: | SODIUM ION, peptide from Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Li, J, Wu, H. | | Deposit date: | 2018-02-18 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | The Structure of the Necrosome RIPK1-RIPK3 Core, a Human Hetero-Amyloid Signaling Complex.
Cell, 173, 2018
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4QQ6
 | | Crystal Structure of tudor domain of SMN1 in complex with a small organic molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Iqbal, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-26 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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4QQD
 | | Crystal Structure of tandem tudor domains of UHRF1 in complex with a small organic molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, E3 ubiquitin-protein ligase UHRF1, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Iqbal, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2014-08-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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3CLY
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4HK7
 | | Crystal structure of Cordyceps militaris IDCase in complex with uracil | | Descriptor: | URACIL, Uracil-5-carboxylate decarboxylase, ZINC ION | | Authors: | Xu, S, Zhu, J, Ding, J. | | Deposit date: | 2012-10-15 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.189 Å) | | Cite: | Crystal structures of isoorotate decarboxylases reveal a novel catalytic mechanism of 5-carboxyl-uracil decarboxylation and shed light on the search for DNA decarboxylase.
Cell Res., 23, 2013
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4HK5
 | | Crystal structure of Cordyceps militaris IDCase in apo form | | Descriptor: | Uracil-5-carboxylate decarboxylase, ZINC ION | | Authors: | Xu, S, Zhu, J, Ding, J. | | Deposit date: | 2012-10-15 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of isoorotate decarboxylases reveal a novel catalytic mechanism of 5-carboxyl-uracil decarboxylation and shed light on the search for DNA decarboxylase.
Cell Res., 23, 2013
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9ERC
 | | Hydrogenase-2 Ni-Li state | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, GLYCEROL, ... | | Authors: | Wong, K.L, Carr, S.B, Ash, P.A, Vincent, K.A. | | Deposit date: | 2024-03-22 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.308 Å) | | Cite: | Glutamate flick enables proton tunnelling during fast redox biocatalysis
To Be Published
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7CLD
 | | Crystal structure of T2R-TTL-Cevipabulin complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, CALCIUM ION, ... | | Authors: | Chen, L.J, Chen, Q, Yu, Y, Yang, J.H. | | Deposit date: | 2020-07-20 | | Release date: | 2021-07-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.611 Å) | | Cite: | Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect.
Sci Adv, 7, 2021
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7DP8
 | | Crystal structure of T2R-TTL-Cevipabulin-eribulin complex | | Descriptor: | (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, ... | | Authors: | Chen, L.J, Chen, Q, Yu, Y, Yang, J.H. | | Deposit date: | 2020-12-18 | | Release date: | 2021-07-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.446 Å) | | Cite: | Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect.
Sci Adv, 7, 2021
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8H01
 | | SARS-CoV-2 Omicron BA.1 Spike glycoprotein in complex with rabbit monoclonal antibody 1H1 Fab in class 2 conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-09-27 | | Release date: | 2023-04-12 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Mechanism of a rabbit monoclonal antibody broadly neutralizing SARS-CoV-2 variants.
Commun Biol, 6, 2023
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9GCX
 | | Crystal structure of bovine Cytochrome bc1 in complex with inhibitor F8 | | Descriptor: | (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, 2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one, ... | | Authors: | Pinthong, N, Hong, W, ONeill, P.W, Antonyuk, S.V. | | Deposit date: | 2024-08-03 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (3.522 Å) | | Cite: | Novel antimalarial 3-substituted quinolones isosteres with improved pharmacokinetic properties.
Eur.J.Med.Chem., 284, 2024
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4HK6
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8H00
 | | SARS-CoV-2 Omicron BA.1 Spike glycoprotein in complex with rabbit monoclonal antibody 1H1 Fab in the class 1 conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-09-27 | | Release date: | 2023-04-12 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Mechanism of a rabbit monoclonal antibody broadly neutralizing SARS-CoV-2 variants.
Commun Biol, 6, 2023
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8GZZ
 | | Local refinement of SARS-CoV-2 Omicron BA.1 Spike glycoprotein in complex with rabbit monoclonal antibody 1H1 Fab | | Descriptor: | Spike protein S1, rabbit monoclonal antibody 1H1 Fab heavy chain, rabbit monoclonal antibody 1H1 Fab light chain | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2022-09-27 | | Release date: | 2023-04-12 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Mechanism of a rabbit monoclonal antibody broadly neutralizing SARS-CoV-2 variants.
Commun Biol, 6, 2023
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8J6T
 | | Cryo-EM structure of the double CAF-1 bound right-handed Di-tetrasome | | 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: | 2023-04-26 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (6.6 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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8J6S
 | | Cryo-EM structure of the single CAF-1 bound right-handed Di-tetrasome | | 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: | 2023-04-26 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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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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2RDO
 | | 50S subunit with EF-G(GDPNP) and RRF bound | | Descriptor: | 23S RIBOSOMAL RNA, 50S ribosomal protein L1, 50S ribosomal protein L11, ... | | Authors: | Gao, N, Zavialov, A.V, Ehrenberg, M, Frank, J. | | Deposit date: | 2007-09-24 | | Release date: | 2008-03-04 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (9.1 Å) | | Cite: | Specific interaction between EF-G and RRF and its implication for GTP-dependent ribosome splitting into subunits.
J.Mol.Biol., 374, 2007
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1P6C
 | | crystal structure of phosphotriesterase triple mutant H254G/H257W/L303T complexed with diisopropylmethylphosphonate | | Descriptor: | DIETHYL 4-METHYLBENZYLPHOSPHONATE, METHYLPHOSPHONIC ACID DIISOPROPYL ESTER, Parathion hydrolase, ... | | Authors: | Hill, C.M, Li, W, Thoden, J.B, Holden, H.M, Raushel, F.M. | | Deposit date: | 2003-04-29 | | Release date: | 2003-09-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enhanced degradation of chemical warfare agents through molecular engineering of the phosphotriesterase active site.
J.Am.Chem.Soc., 125, 2003
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1P6B
 | | X-ray structure of phosphotriesterase, triple mutant H254G/H257W/L303T | | Descriptor: | DIETHYL 4-METHYLBENZYLPHOSPHONATE, ETHYL DIHYDROGEN PHOSPHATE, Parathion hydrolase, ... | | Authors: | Hill, C.M, Li, W, Thoden, J.B, Holden, H.M, Raushel, F.M. | | Deposit date: | 2003-04-29 | | Release date: | 2003-09-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Enhanced degradation of chemical warfare agents through molecular engineering of the phosphotriesterase active site.
J.Am.Chem.Soc., 125, 2003
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4HJW
 | | Crystal structure of Metarhizium anisopliae IDCase in apo form | | Descriptor: | Uracil-5-carboxylate decarboxylase, ZINC ION | | Authors: | Xu, S, Zhu, J, Ding, J. | | Deposit date: | 2012-10-14 | | Release date: | 2013-09-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of isoorotate decarboxylases reveal a novel catalytic mechanism of 5-carboxyl-uracil decarboxylation and shed light on the search for DNA decarboxylase.
Cell Res., 23, 2013
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8IG4
 | | Crystal structure of SARS-Cov-2 main protease in complex with GC376 | | Descriptor: | Non-structural protein 11, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Zhou, X.L, Zhang, J, Li, J. | | Deposit date: | 2023-02-20 | | Release date: | 2024-03-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
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