4UBE
| CRYSTAL STRUCTURE OF M TUBERCULOSIS ADENOSINE KINASE COMPLEXED WITH 2-FLURO ADENOSINE | Descriptor: | 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Adenosine kinase | Authors: | Reddy, M.C.M, Palaninathan, S.K, Shetty, N.D, Owen, J.L, Watson, M.D, Sacchettini, J.C. | Deposit date: | 2014-08-12 | Release date: | 2014-09-24 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.933 Å) | Cite: | CRYSTAL STRUCTURE OF M TUBERCULOSIS ADENOSINE KINASE COMPLEXED WITH 2-FLURO ADENOSINE TO BE PUBLISHED
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7U9B
| Crystal structure of indoline 7 with KPC-2 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-10 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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7U70
| Crystal Structure of CTX-M-14 with compound 2 | Descriptor: | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Beta-lactamase | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-07 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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6WWA
| Crystal structure of human SHLD2-SHLD3-REV7 complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 2,Shieldin complex subunit 3 chimera | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
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6WW9
| Crystal structure of human REV7(R124A)-SHLD3(35-58) complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 3 | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
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7Z9E
| Deinococcus radiodurans BphP PAS-GAF H260A/Y263F mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, ... | Authors: | Takala, H. | Deposit date: | 2022-03-21 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Conserved histidine and tyrosine determine spectral responses through the water network in Deinococcus radiodurans phytochrome. Photochem Photobiol Sci, 21, 2022
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7Z9D
| Deinococcus radiodurans BphP PAS-GAF H260A mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, ... | Authors: | Takala, H. | Deposit date: | 2022-03-21 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Conserved histidine and tyrosine determine spectral responses through the water network in Deinococcus radiodurans phytochrome. Photochem Photobiol Sci, 21, 2022
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6WQS
| Xanthomonas citri Methionyl-tRNA synthetase in complex with REP8839 | Descriptor: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WQT
| Xanthomonas citri Methionyl-tRNA synthetase in complex with REP3123 | Descriptor: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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7NYO
| Mutant A541L of SH3 domain of JNK-interacting Protein 1 (JIP1) | Descriptor: | 1,2-ETHANEDIOL, SH3 domain of JNK-interacting Protein 1 (JIP1), SULFATE ION, ... | Authors: | Perez, L.M, Ielasi, F.S, Palencia, A, Jensen, M.R. | Deposit date: | 2021-03-23 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping. Nature, 602, 2022
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7NZB
| Mutant V517L of the SH3 domain of JNK-interacting protein 1 (JIP1) | Descriptor: | PHOSPHATE ION, SH3 domain of JNK-interacting protein 1 (JIP1), TETRAETHYLENE GLYCOL | Authors: | Perez, L.M, Ielasi, F.S, Jensen, M.R, Palencia, A. | Deposit date: | 2021-03-23 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.959 Å) | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping. Nature, 602, 2022
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7NYK
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7NYM
| Mutant V517A - SH3 domain of JNK-interacting Protein 1 (JIP1) | Descriptor: | HEXAETHYLENE GLYCOL, PHOSPHATE ION, SH3 domain of JNK-interacting Protein 1 (JIP1), ... | Authors: | Perez, L.M, Ielasi, F.S, Palencia, A, Jensen, M.R. | Deposit date: | 2021-03-23 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.614 Å) | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping. Nature, 602, 2022
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7NYN
| Mutant Y526A of SH3 domain of JNK-interacting Protein 1 (JIP1) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | Authors: | Perez, L.M, Ielasi, F.S, Palencia, A, Jensen, M.R. | Deposit date: | 2021-03-23 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.537 Å) | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping. Nature, 602, 2022
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7NYL
| Mutant H493A of SH3 domain of JNK-interacting Protein 1 (JIP1) | Descriptor: | SH3 domain of JNK-interacting Protein 1 (JIP1), TETRAETHYLENE GLYCOL, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose | Authors: | Perez, L.M, Ielasi, F.S, Palencia, A, Jensen, M.R. | Deposit date: | 2021-03-23 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping. Nature, 602, 2022
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7YVT
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6RFO
| ERK2 MAP kinase with the activation loop of p38alpha | Descriptor: | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 1 | Authors: | Livnah, O, Eitan-Wexler, M. | Deposit date: | 2019-04-15 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop. J.Biol.Chem., 295, 2020
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8C17
| Crystal structure of TEAD4 in complex with peptide 1 | Descriptor: | GLYCEROL, MYRISTIC ACID, Stapled peptide, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-12-20 | Release date: | 2023-03-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD. Acs Chem.Biol., 18, 2023
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6XR4
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8CAA
| Crystal structure of TEAD4 in complex with YTP-13 | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2023-01-24 | Release date: | 2023-04-12 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors. Chemmedchem, 18, 2023
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2REE
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6XNS
| C3_crown-05 | Descriptor: | C3_crown-05 | Authors: | Bick, M.J, Hsia, Y, Sankaran, B, Baker, D. | Deposit date: | 2020-07-04 | Release date: | 2020-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Design of multi-scale protein complexes by hierarchical building block fusion. Nat Commun, 12, 2021
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7YOJ
| Structure of CasPi with guide RNA and target DNA | Descriptor: | CasPi, DNA (30-MER), DNA (5'-D(P*CP*GP*GP*GP*AP*TP*GP*CP*CP*CP*AP*G)-3'), ... | Authors: | Li, C.P, Wang, J, Liu, J.J. | Deposit date: | 2022-08-01 | Release date: | 2023-02-15 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | The compact Cas pi (Cas12l) 'bracelet' provides a unique structural platform for DNA manipulation. Cell Res., 33, 2023
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8CK3
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Lehmannn, M, Diehl, L. | Deposit date: | 2023-02-14 | Release date: | 2023-07-19 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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8BZP
| JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-12-15 | Release date: | 2023-08-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem., 66, 2023
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