7YD8
 
 | | TR-SFX MmCPDII-DNA complex: 2 ns snapshot. Includes 2 ns, dark, and extrapolated structure factors | | Descriptor: | CPD photolesion containing DNA, Deoxyribodipyrimidine photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2022-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
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7YD6
 | | TR-SFX MmCPDII-DNA complex: 650 ps snapshot. Includes 650ps, dark, and extrapolated structure factors | | Descriptor: | CPD photolesion containing DNA, Deoxyribodipyrimidine photo-lyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2022-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
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7YDZ
 | | TR-SFX MmCPDII-DNA complex: dark state as collected in SACLA | | Descriptor: | CPD photolesion containing DNA, Deoxyribodipyrimidine photo-lyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2022-07-05 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
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5N3E
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(dimethylamino)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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7P83
 | | Crystal structure of Apo form of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii | | Descriptor: | S-adenosylmethionine synthase | | Authors: | Herrmann, E, Peters, A, Cornelissen, N.V, Rentmeister, A, Kuemmel, D. | | Deposit date: | 2021-07-21 | | Release date: | 2021-11-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.218 Å) | | Cite: | Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases.
Chembiochem, 23, 2022
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8UXU
 | | Cryo-EM structure of a bacterial nitrilase filament with a covalent adduct derived from benzonitrile hydrolysis | | Descriptor: | Nitrilase, benzaldehyde | | Authors: | Aguirre-Sampieri, S, Casanal, A, Emsley, P, Garza-Ramos, G. | | Deposit date: | 2023-11-10 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Cryo-EM structure of bacterial nitrilase reveals insight into oligomerization, substrate recognition, and catalysis.
J.Struct.Biol., 216, 2024
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7YE0
 | | DF-SFX MmCPDII-DNA complex: steady state oxidized complex | | Descriptor: | CPD photolesion containing DNA, Deoxyribodipyrimidine photo-lyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2022-07-05 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
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5N3T
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7YEE
 | | TR-SFX MmCPDII-DNA complex: 10 ns snapshot. Includes 10 ns, dark, and extrapolated structure factors. Collected at SwissFEL | | Descriptor: | CPD photolesion containing DNA, Deoxyribodipyrimidine photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Wang, P.-H, Nango, E, Hosokawa, Y, Saft, M, Furrer, A, Yang, C.-H, Ngura Putu, E.P.G, Wu, W.-J, Emmerich, H.-J, Engilberge, S, Caramello, N, Wranik, M, Glover, H.L, Franz-Badur, S, Wu, H.-Y, Lee, C.-C, Huang, W.-C, Huang, K.-F, Chang, Y.-K, Liao, J.-H, Weng, J.-H, Gad, W, Chang, C.-W, Pang, A.H, Gashi, D, Beale, E, Ozerov, D, Milne, C, Cirelli, C, Bacellar, C, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Spadaccini, R, Royant, A, Yamamoto, J, Iwata, S, Standfuss, J, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2022-07-05 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Visualizing the DNA repair process by a photolyase at atomic resolution.
Science, 382, 2023
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7SJS
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6WBY
 | | Single-Particle Cryo-EM Structure of Arabinofuranosyltransferase AftD from Mycobacteria, Mutant R1389S Class 2 | | Descriptor: | CALCIUM ION, DUF3367 domain-containing protein | | Authors: | Tan, Y.Z, Zhang, L, Rodrigues, J, Zheng, R.B, Giacometti, S.I, Rosario, A.L, Kloss, B, Dandey, V.P, Wei, H, Brunton, R, Raczkowski, A.M, Athayde, D, Catalao, M.J, Pimentel, M, Clarke, O.B, Lowary, T.L, Archer, M, Niederweis, M, Potter, C.S, Carragher, B, Mancia, F. | | Deposit date: | 2020-03-27 | | Release date: | 2020-05-13 | | Last modified: | 2020-06-03 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM Structures and Regulation of Arabinofuranosyltransferase AftD from Mycobacteria.
Mol.Cell, 78, 2020
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5N5N
 | | Cryo-EM structure of tsA201 cell alpha1B and betaI and betaIVb microtubules | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ... | | Authors: | Vemu, A, Atherton, J, Spector, J.O, Moores, C.A, Roll-Mecak, A. | | Deposit date: | 2017-02-14 | | Release date: | 2017-11-01 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Tubulin isoform composition tunes microtubule dynamics.
Mol. Biol. Cell, 28, 2017
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5NAT
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7BLA
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7BL9
 | | BAZ2A bromodomain in complex with GSK2801 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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6WIF
 | | Class C beta-lactamase from Acinetobacter baumannii in complex with 4-(Ethyl(methyl)carbamoyl)phenyl boronic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Chang, C, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-09 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | class C beta-lactamase from Acinetobacter baumannii in complex with 4-(Ethyl(methyl)carbamoyl)phenyl boronic acid
To Be Published
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6FTA
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098 | | Descriptor: | (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-02-20 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-3098
To be published
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5ND4
 | | Microtubule-bound MKLP2 motor domain in the presence of ADP.AlFx | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Atherton, J, Yu, I.-M, Cook, A, Muretta, J.M, Joseph, A.P, Major, J, Sourigues, Y, Clause, J, Topf, M, Rosenfeld, S.S, Houdusse, A, Moores, C.A. | | Deposit date: | 2017-03-07 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | The divergent mitotic kinesin MKLP2 exhibits atypical structure and mechanochemistry.
Elife, 6, 2017
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8VXE
 | | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | | Deposit date: | 2024-02-04 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
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6TK3
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: 30us+150us structure of KR2 with extrapolated, light and dark datasets | | Descriptor: | EICOSANE, RETINAL, Sodium pumping rhodopsin | | Authors: | Skopintsev, P, Ehrenberg, D, Weinert, T, James, D, Kar, R, Johnson, P, Ozerov, D, Furrer, A, Martiel, I, Dworkowski, F, Nass, K, Knopp, G, Cirelli, C, Gashi, D, Mous, S, Wranik, M, Gruhl, T, Kekilli, D, Bruenle, S, Deupi, X, Schertler, G.F.X, Benoit, R, Panneels, V, Nogly, P, Schapiro, I, Milne, C, Heberle, J, Standfuss, J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Nature, 583, 2020
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6WHF
 | | class C beta-lactamase from Escherichia coli in complex with cephalothin | | Descriptor: | (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Chang, C, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-08 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | class C beta-lactamase from Escherichia coli in complex with Cephalothin
To Be Published
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6Z8D
 | | Human Picobirnavirus CP VLP | | Descriptor: | Capsid protein precursor | | Authors: | Ortega-Esteban, A, Mata, C.P, Rodriguez-Espinosa, M.J, Luque, D, Irigoyen, N, Rodriguez, J.M, de Pablo, P.J, Caston, J.R. | | Deposit date: | 2020-06-02 | | Release date: | 2020-09-23 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.63 Å) | | Cite: | Cryo-electron Microscopy Structure, Assembly, and Mechanics Show Morphogenesis and Evolution of Human Picobirnavirus.
J.Virol., 94, 2020
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5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.939 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7RXR
 | | Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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5MDL
 | | Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralstonia eutropha in its O2-derivatized form by a "soak-and-freeze" derivatization method | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FE3-S4 CLUSTER, ... | | Authors: | Kalms, J, Schmidt, A, Scheerer, P. | | Deposit date: | 2016-11-11 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Tracking the route of molecular oxygen in O2-tolerant membrane-bound [NiFe] hydrogenase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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