5LTZ
 
 | | GmhA_mutant Q175E | | Descriptor: | 1,2-ETHANEDIOL, D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vivoli, M, Harmer, N.J. | | Deposit date: | 2016-09-07 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A half-site multimeric enzyme achieves its cooperativity without conformational changes.
Sci Rep, 7, 2017
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3KCG
 | | Crystal structure of the antithrombin-factor IXa-pentasaccharide complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside, Antithrombin-III, ... | | Authors: | Huntington, J.A, Johnson, D.J.D. | | Deposit date: | 2009-10-21 | | Release date: | 2010-02-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular basis of factor IXa recognition by heparin-activated antithrombin revealed by a 1.7-A structure of the ternary complex.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6HA3
 | | Human transketolase variant E160Q in covalent complex with donor ketose D-fructose-6-phosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol, CALCIUM ION, ... | | Authors: | Dai, S, Sautner, V, Tittmann, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-08-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Low-barrier hydrogen bonds in enzyme cooperativity.
Nature, 573, 2019
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4BEW
 | | SERCA bound to phosphate analogue | | Descriptor: | (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Drachmann, N.D, Mattle, D, Laursen, M, Bublitz, M, Olesen, C, Moeller, J.V, Nissen, P, Morth, J.P. | | Deposit date: | 2013-03-12 | | Release date: | 2014-02-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Serca Bound to Phosphate Analogue
To be Published
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5NPK
 | | 1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A, ... | | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | | Deposit date: | 2017-04-17 | | Release date: | 2017-07-12 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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2HAL
 | | An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors | | Descriptor: | Hepatitis A Protease 3C, N-ACETYL-LEUCYL-PHENYLALANYL-PHENYLALANYL-GLUTAMATE-FLUOROMETHYLKETONE INHIBITOR, N-[(BENZYLOXY)CARBONYL]-L-ALANINE | | Authors: | Yin, J, Cherney, M.M, Bergmann, E.M, James, M.N. | | Deposit date: | 2006-06-13 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | An Episulfide Cation (Thiiranium Ring) Trapped in the Active Site of HAV 3C Proteinase Inactivated by Peptide-based Ketone Inhibitors.
J.Mol.Biol., 361, 2006
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4C2I
 | | Cryo-EM structure of Dengue virus serotype 1 complexed with Fab fragments of human antibody 1F4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fibriansah, G, Tan, J.L, de Alwis, R, Smith, S.A, Ng, T.-S, Kostyuchenko, V.A, Ibarra, K.D, Harris, E, de Silva, A, Crowe Junior, J.E, Lok, S.-M. | | Deposit date: | 2013-08-18 | | Release date: | 2014-01-29 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | A Potent Anti-Dengue Human Antibody Preferentially Recognizes the Conformation of E Protein Monomers Assembled on the Virus Surface.
Embo Mol.Med., 6, 2014
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2V1W
 | | Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ... | | Authors: | Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D. | | Deposit date: | 2007-05-30 | | Release date: | 2007-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms.
Protein Sci., 19, 2010
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2UZC
 | | Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PDZ AND LIM DOMAIN 5 | | Authors: | Bunkoczi, G, Elkins, J, Salah, E, Burgess-Brown, N, Papagrigoriou, E, Pike, A.C.W, Turnbull, A, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Doyle, D. | | Deposit date: | 2007-04-27 | | Release date: | 2007-05-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms.
Protein Sci., 19, 2010
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4QOY
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6DNB
 | | Crystal structure of T110A:S256A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | | Descriptor: | Aspartate aminotransferase, cytoplasmic, GLYCEROL, ... | | Authors: | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | Deposit date: | 2018-06-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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3KFT
 | | Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentaerythritol tetranitrate reductase | | Authors: | Pudney, C.R, Levy, C.W, Leys, D, Scrutton, N.S. | | Deposit date: | 2009-10-28 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.
J.Am.Chem.Soc., 131, 2009
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5CGP
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6DHK
 | | Bovine glutamate dehydrogenase complexed with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Glutamate dehydrogenase 1, mitochondrial | | Authors: | Smith, T.J. | | Deposit date: | 2018-05-20 | | Release date: | 2018-07-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural studies on ADP activation of mammalian glutamate dehydrogenase and the evolution of regulation.
Biochemistry, 42, 2003
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5CFW
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1BJ9
 | | EFFECT OF UNNATURAL HEME SUBSTITUTION ON KINETICS OF ELECTRON TRANSFER IN CYTOCHROME C PEROXIDASE | | Descriptor: | CYTOCHROME C PEROXIDASE, [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON | | Authors: | Miller, M.A, Kraut, J. | | Deposit date: | 1998-07-03 | | Release date: | 1999-01-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Effect of Unnatural Heme Substitution on Kinetics of Electron Transfer in Cytochrome C Peroxidase
To be Published
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7JYM
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST | | Descriptor: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | Authors: | Sack, J. | | Deposit date: | 2020-08-31 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.051 Å) | | Cite: | Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach.
Acs Med.Chem.Lett., 11, 2020
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7K9A
 | | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2020-09-29 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Bioorg.Med.Chem., 28, 2020
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7D13
 | | NERP-2 in a HFIP solution | | Descriptor: | Neurosecretory protein VGF | | Authors: | Park, O, Cheong, C, Jeon, Y. | | Deposit date: | 2020-09-13 | | Release date: | 2020-11-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of neuroendocrine regulatory peptide-2 in membrane-mimicking environments.
Peptide Science, 2020
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6HAD
 | | Human transketolase variant E160Q | | Descriptor: | CALCIUM ION, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Dai, S, Sautner, V, Tittmann, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-08-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Low-barrier hydrogen bonds in enzyme cooperativity.
Nature, 573, 2019
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3P11
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7JWL
 | | Crystal Structure of Pseudomonas aeruginosa Penicillin Binding Protein 3 (PAE-PBP3) bound to ETX0462 | | Descriptor: | CHLORIDE ION, ETX0462 (Bound form), Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Mayclin, S.J, Abendroth, J, Horanyi, P.S, Sylvester, M, Wu, X, Shapiro, A, Moussa, S, Durand-Reville, T.F. | | Deposit date: | 2020-08-25 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a new antibiotic class for drug-resistant infections.
Nature, 597, 2021
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7K88
 | | Crystal structure of bovine RPE65 in complex with hexaethylene glycol monooctyl ether | | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, FE (II) ION, Retinoid isomerohydrolase, ... | | Authors: | Kiser, P.D. | | Deposit date: | 2020-09-26 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
J.Med.Chem., 64, 2021
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7K8G
 | | Crystal structure of bovine RPE65 in complex with 4-fluoro-MB-004 and palmitate | | Descriptor: | (1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, FE (II) ION, PALMITIC ACID, ... | | Authors: | Kiser, P.D. | | Deposit date: | 2020-09-27 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
J.Med.Chem., 64, 2021
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7K89
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