5A00
 
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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5EOC
 | | Crystal structure of Fab C2 in complex with a Cyclic variant of Hepatitis C Virus E2 epitope I | | Descriptor: | ALA-CYS-GLN-LEU-ILE-ASN-THR-ASN-GLY-SER-TRP-HIS-ILE-CYS, Fab fragment (Heavy chain), Fab fragment (Light chain) | | Authors: | Berisio, R, Ruggiero, A, Sandomenico, A, Patel, A.H, Ruvo, M, Vitagliano, L. | | Deposit date: | 2015-11-10 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generation and Characterization of Monoclonal Antibodies against a Cyclic Variant of Hepatitis C Virus E2 Epitope 412-422.
J.Virol., 90, 2016
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5YX6
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3KZI
 | | Crystal Structure of Monomeric Form of Cyanobacterial Photosystem II | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Gabdulkhakov, A, Guskov, A, Broser, M, Kern, J, Zouni, A, Saenger, W. | | Deposit date: | 2009-12-08 | | Release date: | 2010-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Crystal Structure of Monomeric Photosystem II from Thermosynechococcus elongatus at 3.6-A Resolution
J.Biol.Chem., 285, 2010
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7DNF
 | | DARPin 63_B7 in complex with V3-IY (MN) crown mimetic | | Descriptor: | DARPin 63_B7, SULFATE ION, V3-IY (MN) crown mimetic peptide | | Authors: | Wu, Y, Plueckthun, A. | | Deposit date: | 2020-12-09 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization.
Nat Commun, 12, 2021
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7DNG
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7DNE
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6CHA
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4ZZX
 | | Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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5HBF
 | | Crystal structure of human full-length chitotriosidase (CHIT1) | | Descriptor: | Chitotriosidase-1, GLYCEROL | | Authors: | Fadel, F, Zhao, Y, Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain.
Plos One, 11, 2016
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8GHE
 | | The structure of h12-LOX in tetrameric form bound to endogenous inhibitor oleoyl-CoA | | Descriptor: | FE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX12, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name) | | Authors: | Black, K.A, Mobbs, J.I, Venugopal, H, Thal, D.M, Glukhova, A. | | Deposit date: | 2023-03-09 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.05 Å) | | Cite: | Cryo-EM structures of human arachidonate 12S-lipoxygenase bound to endogenous and exogenous inhibitors.
Blood, 142, 2023
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8GHB
 | | The structure of h12-LOX in monomeric form | | Descriptor: | FE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX12 | | Authors: | Black, K.A, Mobbs, J.I, Venugopal, H, Thal, D.M, Glukhova, A. | | Deposit date: | 2023-03-09 | | Release date: | 2023-08-09 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Cryo-EM structures of human arachidonate 12S-lipoxygenase bound to endogenous and exogenous inhibitors.
Blood, 142, 2023
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3HKV
 | | Human poly(ADP-ribose) polymerase 10, catalytic fragment in complex with an inhibitor 3-aminobenzamide | | Descriptor: | 3-aminobenzamide, PHOSPHATE ION, Poly [ADP-ribose] polymerase 10, ... | | Authors: | Karlberg, T, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Kotzsch, A, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-26 | | Release date: | 2009-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Human Poly(Adp-Ribose) Polymerase 10, Catalytic Fragment in Complex with an Inhibitor 3-Aminobenzamide
To be Published
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7BL7
 | | Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (P21212 form) | | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | | Authors: | Walter, P, Labesse, G, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target.
Febs J., 289, 2022
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7BIX
 | | Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (C2 form) | | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | | Authors: | Labesse, G, Walter, P, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | | Deposit date: | 2021-01-13 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target.
Febs J., 289, 2022
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4UUZ
 | | MCM2-histone complex | | Descriptor: | DNA REPLICATION LICENSING FACTOR MCM2, HISTONE H3, HISTONE H4 | | Authors: | Richet, N, Liu, D, Legrand, P, Bakail, M, Compper, C, Besle, A, Guerois, R, Ochsenbein, F. | | Deposit date: | 2014-08-01 | | Release date: | 2015-02-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Insight Into How the Human Helicase Subunit Mcm2 May Act as a Histone Chaperone Together with Asf1 at the Replication Fork.
Nucleic Acids Res., 43, 2015
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4UU4
 | | Crystal structure of LptH, the LptA homologous periplasmic component of the conserved lipopolysaccharide transport device from Pseudomonas aeruginosa | | Descriptor: | PERIPLASMIC LIPOPOLYSACCHARIDE TRANSPORT PROTEIN LPTH | | Authors: | Bollati, M, Villa, R, Gourlay, L.J, Barbiroli, A, Deho, G, Benedet, M, Polissi, A, Martorana, A, Sperandeo, P, Bolognesi, M, Nardini, M. | | Deposit date: | 2014-07-24 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.751 Å) | | Cite: | Crystal Structure of Lpth, the Periplasmic Component of the Lipopolysaccharide Transport Machinery from Pseudomonas Aeruginosa.
FEBS J., 282, 2015
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6TRC
 | | Cryo- EM structure of the Thermosynechococcus elongatus photosystem I in the presence of cytochrome c6 | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Koelsch, A, Radon, C, Baumert, A, Buerger, J, Mielke, T, Lisdat, F, Zouni, A, Wendler, P. | | Deposit date: | 2019-12-18 | | Release date: | 2020-09-16 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Current limits of structural biology: The transient interaction between cytochrome c6 and photosystem I
Curr.Opin.Struct.Biol., 2, 2020
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8G83
 | | Structure of NAD+ consuming protein Acinetobacter baumannii TIR domain | | Descriptor: | NAD(+) hydrolase AbTIR | | Authors: | Klontz, E.H, Wang, Y, Glendening, G, Carr, J, Tsibouris, T, Buddula, S, Nallar, S, Soares, A, Snyder, G.A. | | Deposit date: | 2023-02-17 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | The structure of NAD + consuming protein Acinetobacter baumannii TIR domain shows unique kinetics and conformations.
J.Biol.Chem., 299, 2023
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5HR1
 | | Crystal structure of thioredoxin L107A mutant | | Descriptor: | COPPER (II) ION, Thioredoxin-1 | | Authors: | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | Deposit date: | 2016-01-22 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.144 Å) | | Cite: | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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3I3N
 | | Crystal structure of the BTB-BACK domains of human KLHL11 | | Descriptor: | CHLORIDE ION, Kelch-like protein 11, THIOCYANATE ION | | Authors: | Murray, J.W, Cooper, C.D.O, Krojer, T, Mahajan, P, Salah, E, Keates, T, Savitsky, P, Pike, A.C.W, Roos, A, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-06-30 | | Release date: | 2009-08-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the BTB-BACK domains of human KLHL11
To be Published
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8BGA
 | | Structure of Mpro in complex with FGA146 | | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Medrano, F.J, Romero, A. | | Deposit date: | 2022-10-27 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.982 Å) | | Cite: | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.
Commun Chem, 7, 2024
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5HWK
 | | Crystal structure of gama glutamyl cyclotransferease specific to glutathione from yeast | | Descriptor: | BENZOIC ACID, Glutathione-specific gamma-glutamylcyclotransferase, PHOSPHATE ION | | Authors: | Kaur, A, Gautam, R, Srivastava, R, Chandel, A, Kumar, A, Karthikeyan, S, Bachhawat, A.K. | | Deposit date: | 2016-01-29 | | Release date: | 2016-12-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.344 Å) | | Cite: | ChaC2, an Enzyme for Slow Turnover of Cytosolic Glutathione
J. Biol. Chem., 292, 2017
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5HD4
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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5HR2
 | | Crystal structure of thioredoxin L94A mutant | | Descriptor: | COPPER (II) ION, Thioredoxin | | Authors: | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | Deposit date: | 2016-01-22 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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