9GOK
 
 | | X-ray structure of lysozyme obtained upon reaction with the dioxidovanadium(V) complex with (E)-N'-(1-(2-hydroxy-5-methoxyphenyl)ethylidene)furan-2-carbohydrazide) | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Paolillo, M, Ferraro, G, Merlino, A. | | Deposit date: | 2024-09-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Interaction of V V O 2 -hydrazonates with lysozyme.
J.Inorg.Biochem., 264, 2024
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6PX5
 | | CRYSTAL STRUCTURE OF HUMAN MEIZOTHROMBIN DESF1 MUTANT S195A bound with PPACK | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Prothrombin, ... | | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Gistover, N, Di Cera, E. | | Deposit date: | 2019-07-24 | | Release date: | 2019-09-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Sci Rep, 9, 2019
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1EYF
 | | REFINED STRUCTURE OF THE DNA METHYL PHOSPHOTRIESTER REPAIR DOMAIN OF E. COLI ADA | | Descriptor: | ADA REGULATORY PROTEIN, ZINC ION | | Authors: | Lin, Y, Dotsch, V, Wintner, T, Peariso, K, Myers, L.C, Penner-Hahn, J.E, Verdine, G.L, Wagner, G. | | Deposit date: | 2000-05-06 | | Release date: | 2003-09-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural basis for the functional switch of the E. coli Ada protein
Biochemistry, 40, 2001
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5XMX
 | | Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD | | Descriptor: | (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid, Peroxisome proliferator-activated receptor delta | | Authors: | Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N. | | Deposit date: | 2017-05-16 | | Release date: | 2018-05-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing.
Bioorg. Med. Chem. Lett., 27, 2017
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6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | | Deposit date: | 2019-10-06 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
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6I1O
 | | Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FAB 2H2 heavy chain, FAB 2H2 light chain, ... | | Authors: | Laffranchi, M, Elliston, E.L.K, Miranda, E, Perez, J, Fra, A, Lomas, D.A, Irving, J.A. | | Deposit date: | 2018-10-29 | | Release date: | 2019-11-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Intrahepatic heteropolymerization of M and Z alpha-1-antitrypsin.
JCI Insight, 5, 2020
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6F8J
 | | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide | | Descriptor: | 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | | Deposit date: | 2017-12-13 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
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6F96
 | | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | | Descriptor: | 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | | Deposit date: | 2017-12-14 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
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6EZE
 | | The open conformation of E.coli Elongation Factor Tu in complex with GDPNP. | | Descriptor: | DI(HYDROXYETHYL)ETHER, Elongation factor Tu 2, GLYCEROL, ... | | Authors: | Johansen, J.S, Blaise, M, Thirup, S.S. | | Deposit date: | 2017-11-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | E. coli elongation factor Tu bound to a GTP analogue displays an open conformation equivalent to the GDP-bound form.
Nucleic Acids Res., 46, 2018
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6I3Z
 | | Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen | | Descriptor: | Alpha-1-antitrypsin, Fab 2H2 heavy chain, Fab 2H2 light chain, ... | | Authors: | Laffranchi, M, Elliston, E.L.K, Miranda, E, Perez, J, Jagger, A.M, Fra, A, Lomas, D.A, Irving, J.A. | | Deposit date: | 2018-11-08 | | Release date: | 2019-11-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Intrahepatic heteropolymerization of M and Z alpha-1-antitrypsin.
JCI Insight, 5, 2020
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6UTM
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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6F86
 | | Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | | Descriptor: | 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | | Deposit date: | 2017-12-12 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
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6F94
 | | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide | | Descriptor: | 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B | | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | | Deposit date: | 2017-12-14 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
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5TN7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | | Descriptor: | 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5TML
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid | | Descriptor: | 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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6UTO
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, SN-GLYCEROL-3-PHOSPHATE, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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7UIE
 | | Crystal structure of HcE-JLE-G6 | | Descriptor: | Botulinum neurotoxin E heavy chain, JLE-G6 | | Authors: | Jin, R, Lam, K. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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7UF8
 | | Structure of CtdP in complex with penicimutamide E and NADP+ | | Descriptor: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity.
Nat.Chem., 15, 2023
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6G9S
 | | Structural basis for the inhibition of E. coli PBP2 | | Descriptor: | (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid, Peptidoglycan D,D-transpeptidase MrdA | | Authors: | Ruff, M, Levy, N. | | Deposit date: | 2018-04-11 | | Release date: | 2019-05-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design.
J.Med.Chem., 62, 2019
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5VM8
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6G9F
 | | Structural basis for the inhibition of E. coli PBP2 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Peptidoglycan D,D-transpeptidase MrdA | | Authors: | Ruff, M, Levy, N. | | Deposit date: | 2018-04-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design.
J.Med.Chem., 62, 2019
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6GF3
 | | Tubulin-Jerantinine B acetate complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Smedley, C.J, Stanley, P.A, Qazzaz, M.E, Prota, A.E, Olieric, N, Collins, H, Eastman, H, Barrow, A.S, Lim, K.-H, Kam, T.-S, Smith, B.J, Duivenvoorden, H.M, Parker, B.S, Bradshaw, T.D, Steinmetz, M.O, Moses, J.E. | | Deposit date: | 2018-04-29 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sustainable Syntheses of (-)-Jerantinines A & E and Structural Characterisation of the Jerantinine-Tubulin Complex at the Colchicine Binding Site.
Sci Rep, 8, 2018
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6UTN
 | | Native E. coli Glyceraldehyde 3-phosphate dehydrogenase | | Descriptor: | ACETATE ION, Glyceraldehyde-3-phosphate dehydrogenase, PHOSPHATE ION, ... | | Authors: | Rodriguez-Hernandez, A, Romo-Arevalo, E, Rodriguez-Romero, A. | | Deposit date: | 2019-10-29 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A Novel Substrate-Binding Site in the X-Ray Structure of an Oxidized E. coli Glyceraldehyde 3-Phosphate Dehydrogenase Elucidated by Single-Wavelength Anomalous Dispersion
Crystals, 9, 2019
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5TLG
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4,4''-dihydroxy-3'-((hydroxyiminio)methyl)-[1,1':2',1''-terphenyl]-4'-olate | | Descriptor: | 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-11 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.228 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5UWF
 | | Crystal structure of human PDE10A in complex with inhibitor 16d | | Descriptor: | 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Cedervall, E.P, Sridhar, V, Barker, R, Aertgeerts, K. | | Deposit date: | 2017-02-21 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
J. Med. Chem., 60, 2017
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