1KGP
 
 | | R2F from Corynebacterium Ammoniagenes in its Mn substituted form | | Descriptor: | MANGANESE (II) ION, Ribonucleotide reductase protein R2F | | Authors: | Hogbom, M, Huque, Y, Sjoberg, B.M, Nordlund, P. | | Deposit date: | 2001-11-28 | | Release date: | 2001-12-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the di-iron/radical protein of ribonucleotide reductase from Corynebacterium ammoniagenes.
Biochemistry, 41, 2002
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1KHF
 | | PEPCK complex with PEP | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Dunten, P, Belunis, C, Crowther, R, Hollfelder, K, Kammlott, U, Levin, W, Michel, H, Ramsey, G.B, Swain, A, Weber, D, Wertheimer, S.J. | | Deposit date: | 2001-11-29 | | Release date: | 2002-02-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal structure of human cytosolic phosphoenolpyruvate carboxykinase reveals a new GTP-binding site.
J.Mol.Biol., 316, 2002
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7AKX
 | | Crystal structure of the viral rhodopsin OLPVR1 in P1 space group | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, OLEIC ACID, ... | | Authors: | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | | Deposit date: | 2020-10-02 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Viral rhodopsins 1 are an unique family of light-gated cation channels.
Nat Commun, 11, 2020
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1KHT
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7AJN
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide | | Authors: | Picaud, S, Hassel-Hart, S, Tobias, K, Spencer, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand
To Be Published
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7AK1
 | | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | | Descriptor: | 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Renatus, M. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
J.Med.Chem., 63, 2020
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7AMD
 | | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | | Deposit date: | 2020-10-08 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7AKG
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7ANC
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7AQ9
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583W | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.585 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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7AVQ
 | | Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) | | Descriptor: | (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | | Authors: | Chaikuad, A, Bonnet, P, Routier, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation.
J Enzyme Inhib Med Chem, 35, 2020
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7AWR
 | | Structure of SARS-CoV-2 Main Protease bound to Tegafur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, TEGAFUR | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7ZSZ
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8ABX
 | | Crystal structure of IDO1 in complex with Apoxidole-1 | | Descriptor: | Indoleamine 2,3-dioxygenase 1, O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate, O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate, ... | | Authors: | Dotsch, L, Ziegler, S, Waldmann, H, Gasper, R. | | Deposit date: | 2022-07-05 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a Novel Pseudo-Natural Product Type IV IDO1 Inhibitor Chemotype.
Angew.Chem.Int.Ed.Engl., 61, 2022
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9CCB
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7AXI
 | | Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane | | Descriptor: | (+)cis-chlordane, (-)cis-chlordane, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AF1
 | | The structure of Artemis/SNM1C/DCLRE1C with 2 Zinc ions | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-19 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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7AZU
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7B0F
 | | TgoT_6G12 Binary complex | | Descriptor: | DNA (5'-D(P*AP*AP*CP*GP*GP*CP*TP*AP*AP*TP*GP*CP*G)-3'), DNA (5'-D(P*CP*GP*CP*AP*TP*T)-3'), DNA polymerase, ... | | Authors: | Samson, C, Legrand, P, Tekpinar, M, Rozenski, J, Abramov, M, Holliger, P, Pinheiro, V, Herdewijn, P, Delarue, M. | | Deposit date: | 2020-11-19 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | Structural Studies of HNA Substrate Specificity in Mutants of an Archaeal DNA Polymerase Obtained by Directed Evolution.
Biomolecules, 10, 2020
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6W6Z
 | | BlsA ground state | | Descriptor: | BLUF domain-containing protein, FLAVIN MONONUCLEOTIDE | | Authors: | Chitrakar, I, French, J.B. | | Deposit date: | 2020-03-18 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural Basis for the Regulation of Biofilm Formation and Iron Uptake in A. baumannii by the Blue-Light-Using Photoreceptor, BlsA.
Acs Infect Dis., 6, 2020
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7B1I
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6W7A
 | | The crystal structure of the 2009/H1N1/California PA endonuclease mutant E119D bound to DNA oligomer TAGCAT (uncleaved, 5mM overnight DNA soak) | | Descriptor: | DNA (5'-D(P*TP*AP*GP*CP*AP*T)-3'), GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Kumar, G, Webb, T, White, S.W. | | Deposit date: | 2020-03-18 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism.
Nucleic Acids Res., 49, 2021
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7AFU
 | | The structure of Artemis variant H33A | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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7B2R
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7B3T
 | | Crystal structure of c-MET bound by compound 2 | | Descriptor: | 3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine, CHLORIDE ION, Hepatocyte growth factor receptor, ... | | Authors: | Collie, G.W. | | Deposit date: | 2020-12-01 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
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