6Q4K
 
 | | CDK2 in complex with FragLite38 | | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6XZB
 | | E. coli 70S ribosome in complex with dirithromycin, fMet-Phe-tRNA(Phe) and deacylated tRNA(iMet) (focused classification). | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Pichkur, E.B, Polikanov, Y.S, Myasnikov, A.G, Konevega, A.L. | | Deposit date: | 2020-02-03 | | Release date: | 2020-11-04 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | Insights into the improved macrolide inhibitory activity from the high-resolution cryo-EM structure of dirithromycin bound to the E. coli 70S ribosome.
Rna, 26, 2020
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7Q1C
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with a hydroxamate inhibitor | | Descriptor: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | | Authors: | Ramos-Morales, E, Marek, M, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
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6S4F
 | | Structure of human MTHFD2 in complex with TH9619 | | Descriptor: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6VEL
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7Q0O
 | | E. coli NfsA | | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NADPH nitroreductase | | Authors: | White, S.A, Grainger, A, Parr, R, Day, M.A, Jarrom, D, Graziano, A, Searle, P.F, Hyde, E.I. | | Deposit date: | 2021-10-15 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | The 3D-structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP + provide glimpses of its catalytic mechanism.
Febs Lett., 596, 2022
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8B7B
 | | Tubulin - maytansinoid - 6 complex | | Descriptor: | (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Boiarska, Z, Perez-Pena, H, Abel, A.-C, Marzullo, P, Alvarez-Bernad, B, Bonato, F, Santini, B, Horvath, D, Lucena-Agell, D, Vasile, F, Sironi, M, Diaz, J.F, Steinmetz, M.O, Prota, A.E, Pieraccini, S, Passarella, D. | | Deposit date: | 2022-09-29 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics.
Chemistry, 29, 2023
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6XZA
 | | E. coli 70S ribosome in complex with dirithromycin, and deacylated tRNA(iMet) (focused classification). | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Pichkur, E.B, Polikanov, Y.S, Myasnikov, A.G, Konevega, A.L. | | Deposit date: | 2020-02-03 | | Release date: | 2020-11-04 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Insights into the improved macrolide inhibitory activity from the high-resolution cryo-EM structure of dirithromycin bound to the E. coli 70S ribosome.
Rna, 26, 2020
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9FXL
 | | TRPC4 in complex with E-AzPico | | Descriptor: | (E)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione, Transient receptor potential cation channel subfamily c member 4a | | Authors: | Vinayagam, D, Raunser, S. | | Deposit date: | 2024-07-01 | | Release date: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | TRPC4 in complex with E-AzPico
To Be Published
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8QES
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8CRG
 | | E. coli adenylate kinase in complex with two ADP molecules as a result of enzymatic AP4A hydrolysis | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, Adenylate kinase | | Authors: | Oelker, M, Tischlik, S, Wolf-Watz, M, Sauer-Eriksson, A.E. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Insights into Enzymatic Catalysis from Binding and Hydrolysis of Diadenosine Tetraphosphate by E. coli Adenylate Kinase.
Biochemistry, 62, 2023
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1BDX
 | | E. COLI DNA HELICASE RUVA WITH BOUND DNA HOLLIDAY JUNCTION, ALPHA CARBONS AND PHOSPHATE ATOMS ONLY | | Descriptor: | DNA (5'-D(P*GP*CP*AP*TP*GP*CP*AP*TP*AP*TP*GP*CP*AP*TP*GP*C)-3'), HOLLIDAY JUNCTION DNA HELICASE RUVA | | Authors: | Hargreaves, D, Rice, D.W, Sedelnikova, S.E, Artymiuk, P.J, Lloyd, R.G, Rafferty, J.B. | | Deposit date: | 1998-05-11 | | Release date: | 1999-11-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Crystal structure of E.coli RuvA with bound DNA Holliday junction at 6 A resolution.
Nat.Struct.Biol., 5, 1998
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6WDU
 | | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-04-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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6RFE
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-13 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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9H4D
 | | Crystal structure of IL-17A in complex with compound 18 | | Descriptor: | (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3H-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide, Interleukin-17A | | Authors: | Rondeau, J.M, Lehmann, S, Scheufler, C. | | Deposit date: | 2024-10-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Thiazole-Based IL-17 Inhibitors Discovered by Scaffold Morphing.
Chemmedchem, 20, 2025
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9H4O
 | | Crystal structure of IL-17A in complex with compound 11 | | Descriptor: | (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4S)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide, Interleukin-17A, SULFATE ION | | Authors: | Rondeau, J.M, Lehmann, S, Scheufler, C. | | Deposit date: | 2024-10-21 | | Release date: | 2025-01-22 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Thiazole-Based IL-17 Inhibitors Discovered by Scaffold Morphing.
Chemmedchem, 20, 2025
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6RFF
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-14 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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9GIV
 | | Structure of the human mitochondrial pyruvate carrier inhibited by a UK5099-derivative | | Descriptor: | (~{E})-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid, Mitochondrial pyruvate carrier 1-like protein, Mitochondrial pyruvate carrier 2, ... | | Authors: | Sichrovsky, M, Lacabanne, D, Ruprecht, J.J, Rana, J.J, Stanik, K, Dionysopoulou, M, Sowton, A.P, King, M.S, Jones, S, Cooper, L, Hardwick, S.W, Paris, G, Chirgadze, D.Y, Ding, S, Fearnley, I.M.F, Palmer, S, Pardon, E, Steyaert, J, Leone, V, Forrest, L.R, Tavoulari, S, Kunji, E.R.S. | | Deposit date: | 2024-08-19 | | Release date: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Molecular basis of pyruvate transport and inhibition of the human mitochondrial pyruvate carrier.
Sci Adv, 11, 2025
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6RCM
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 3 | | Descriptor: | (~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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7STZ
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6SSZ
 | | Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor. | | Descriptor: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one, Cysteine proteinase falcipain 2a | | Authors: | Machin, J, Kantsadi, A, Vakonakis, I. | | Deposit date: | 2019-09-09 | | Release date: | 2019-12-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site.
Malar.J., 18, 2019
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8ONM
 | | Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiense point mutant E113A complexed with D-glutamate | | Descriptor: | (~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid, 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Matyuta, I.O, Boyko, K.M, Minyaev, M.E, Shilova, S.A, Bezsudnova, E.Y, Popov, V.O. | | Deposit date: | 2023-04-03 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing of the structural and catalytic roles of the residues in the active site of transaminase from Aminobacterium colombiense
To Be Published
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7K5A
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8GDB
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Shenming, H, Mengyao, X, Lei, L, Jianqiang, M, Jinpeng, S. | | Deposit date: | 2023-03-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GDC
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 3 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Shenming, H, Mengyao, X, Lei, L, Yang, D, Shiyi, G, Jinpeng, S. | | Deposit date: | 2023-03-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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