5NIE
 
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5NP2
 | | Abl1 SH3 pTyr89/134 | | Descriptor: | Tyrosine-protein kinase ABL1 | | Authors: | Mero, B, Radnai, L, Gogl, G, Leveles, I, Buday, L. | | Deposit date: | 2017-04-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural insights into the tyrosine phosphorylation-mediated inhibition of SH3 domain-ligand interactions.
J.Biol.Chem., 294, 2019
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6SEW
 | | X-ray structure of the gold/lysozyme adduct formed upon 24h exposure of protein crystals to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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6SEX
 | | X-ray structure of the gold/lysozyme adduct formed upon 21h exposure of protein crystals to compound 1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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4TMN
 | | SLOW-AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFFERENT MODES OF BINDING. CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGUES | | Descriptor: | CALCIUM ION, N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine, THERMOLYSIN, ... | | Authors: | Holden, H.M, Tronrud, D.E, Monzingo, A.F, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1987-06-29 | | Release date: | 1989-01-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Slow- and fast-binding inhibitors of thermolysin display different modes of binding: crystallographic analysis of extended phosphonamidate transition-state analogues.
Biochemistry, 26, 1987
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6V2J
 | | Crystal structure of ClC-ec1 triple mutant (E113Q, E148Q, E203Q) | | Descriptor: | CHLORIDE ION, H(+)/Cl(-) exchange transporter ClcA | | Authors: | Maduke, M, Mathews, I.I, Chavan, T.S. | | Deposit date: | 2019-11-24 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | A CLC-ec1 mutant reveals global conformational change and suggests a unifying mechanism for the CLC Cl - /H + transport cycle.
Elife, 9, 2020
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8F5F
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-14 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.149 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F5J
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-14 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F5S
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-15 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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5LVF
 | | Solution structure of Rtt103 CTD-interacting domain bound to a Thr4 phosphorylated CTD peptide | | Descriptor: | PRO-SER-TYR-SER-PRO-PTH-SER-PRO-SER-TYR-SER-PRO-THR-SER-PRO-SER, Regulator of Ty1 transposition protein 103 | | Authors: | Jasnovidova, O, Kubicek, K, Krejcikova, M, Stefl, R. | | Deposit date: | 2016-09-14 | | Release date: | 2017-05-10 | | Last modified: | 2019-10-30 | | Method: | SOLUTION NMR | | Cite: | Structural insight into recognition of phosphorylated threonine-4 of RNA polymerase II C-terminal domain by Rtt103p.
EMBO Rep., 18, 2017
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5GEP
 | | SULFITE REDUCTASE HEMOPROTEIN CARBON MONOXIDE COMPLEX REDUCED WITH CRII EDTA | | Descriptor: | CARBON MONOXIDE, IRON/SULFUR CLUSTER, POTASSIUM ION, ... | | Authors: | Crane, B.R, Getzoff, E.D. | | Deposit date: | 1997-07-10 | | Release date: | 1998-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products.
Biochemistry, 36, 1997
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1PRH
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3HTB
 | | 2-propylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-propylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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5NMG
 | | 868 TCR in complex with HLA A02 presenting SLYFNTIAVL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Dual Molecular Mechanisms Govern Escape at Immunodominant HLA A2-Restricted HIV Epitope.
Front Immunol, 8, 2017
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3HWL
 | | Crystal Structure of T4 lysozyme with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 131 | | Descriptor: | AZIDE ION, CHLORIDE ION, Lysozyme | | Authors: | Fleissner, M.R, Cascio, D, Schultz, P.G, Hubbell, W.L. | | Deposit date: | 2009-06-17 | | Release date: | 2009-12-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Site-directed spin labeling of a genetically encoded unnatural amino acid.
Proc.Natl.Acad.Sci.USA, 106, 2009
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6V6C
 | | Structure of GCP6 in the native human gamma-tubulin ring complex | | Descriptor: | Gamma-tubulin complex component 6 | | Authors: | Wieczorek, M, Urnavicius, L, Ti, S, Molloy, K.R, Chait, B.T, Kapoor, T.M. | | Deposit date: | 2019-12-04 | | Release date: | 2020-01-01 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Asymmetric Molecular Architecture of the Human gamma-Tubulin Ring Complex.
Cell, 180, 2020
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4R3E
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3HT7
 | | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTF
 | | 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4-chloro-1H-pyrazole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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8F0S
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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5H8S
 | | Structure of the human GluA2 LBD in complex with GNE3419 | | Descriptor: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5HBV
 | | Complex structure of Fab35 and mouse nAChR alpha1 | | Descriptor: | Acetylcholine receptor subunit alpha 1, Alpha-bungarotoxin isoform V31, Fab35, ... | | Authors: | Noridomi, K, Watanabe, G, Hansen, M.N, Han, G.W, Chen, L. | | Deposit date: | 2016-01-02 | | Release date: | 2017-05-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insights into the molecular mechanisms of myasthenia gravis and their therapeutic implications.
Elife, 6, 2017
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8F5U
 | | Rabbit muscle pyruvate kinase in complex with magnesium, potassium and pyruvate | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | | Authors: | Holyoak, T, Fenton, A.W. | | Deposit date: | 2022-11-15 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes.
Database (Oxford), 2023, 2023
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6V4C
 | | Culex quinquefasciatus D7 long form 1- CxD7L1 in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Calvo, E, Garboczi, D.N, Martin-Martin, I, Gittis, A.G. | | Deposit date: | 2019-11-27 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | ADP binding by the Culex quinquefasciatus mosquito D7 salivary protein enhances blood feeding on mammals.
Nat Commun, 11, 2020
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1RNW
 | | RECOMBINANT RIBONUCLEASE A CRYSTALLIZED FROM 80% AMMONIUM SULPHATE | | Descriptor: | RIBONUCLEASE A, SULFATE ION | | Authors: | Fedorov, A.A, Joseph-Mccarthy, D, Fedorov, E.V, Sirakova, D, Graf, I, Almo, S.C. | | Deposit date: | 1996-11-08 | | Release date: | 1997-04-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ionic interactions in crystalline bovine pancreatic ribonuclease A.
Biochemistry, 35, 1996
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