4IB6
| Bovine beta-lactoglobulin (isoform A) in complex with lauric acid (C12) | Descriptor: | Beta-lactoglobulin, LAURIC ACID | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | Deposit date: | 2012-12-08 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography J.Mol.Recognit., 26, 2013
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4IBA
| Bovine beta-lactoglobulin (isoform B) in complex with dodecyl sulphate (SDS) | Descriptor: | DODECYL SULFATE, GLYCEROL, beta-lactoglobulin | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | Deposit date: | 2012-12-08 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography J.Mol.Recognit., 26, 2013
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4IB7
| Bovine beta-lactoglobulin (isoform A) in complex with dodecyltrimethylammonium (DTAC) | Descriptor: | DODECANE-TRIMETHYLAMINE, beta-lactoglobulin | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | Deposit date: | 2012-12-08 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography J.Mol.Recognit., 26, 2013
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3EDU
| Crystal structure of the ankyrin-binding domain of human erythroid spectrin | Descriptor: | Spectrin beta chain, erythrocyte | Authors: | Simonovic, M, Stabach, P, Simonovic, I, Steitz, T.A, Morrow, J.S. | Deposit date: | 2008-09-03 | Release date: | 2009-02-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structure of the ankyrin-binding site of {beta}-spectrin reveals how tandem spectrin-repeats generate unique ligand-binding properties Blood, 113, 2009
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4XRL
| Crystal structure at room temperature of Erk2 in complex with an inhibitor | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | Deposit date: | 2015-01-21 | Release date: | 2016-03-23 | Last modified: | 2016-03-30 | Method: | X-RAY DIFFRACTION (2.554 Å) | Cite: | Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography. Acta Crystallogr.,Sect.D, 71, 2015
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4XNC
| Crystal structure at room temperature of cyclophilin D in complex with an inhibitor | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | Deposit date: | 2015-01-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography. Acta Crystallogr.,Sect.D, 71, 2015
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7R05
| ATAD2 in complex with PepLite-Ile | Descriptor: | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-02-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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8TW6
| TCR in nanodisc ND-II | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, T cell receptor beta variable 6-5,T cell receptor beta chain MC.7.G5,MCHERRY, ... | Authors: | Notti, R.Q, Walz, T. | Deposit date: | 2023-08-20 | Release date: | 2024-10-02 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The resting and ligand-bound states of the membrane-embedded human T-cell receptor-CD3 complex. Biorxiv, 2024
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8TW4
| TCR in nanodisc ND-I | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Notti, R.Q, Walz, T. | Deposit date: | 2023-08-20 | Release date: | 2024-10-02 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | The resting and ligand-bound states of the membrane-embedded human T-cell receptor-CD3 complex. Biorxiv, 2024
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7R0Y
| ATAD2 in complex with PepLite-Glu | Descriptor: | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-02-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7QYL
| ATAD2 in complex with FragLite23 | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-01-28 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7QZZ
| ATAD2 in complex with FragLite31 | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-02-01 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7R00
| ATAD2 in complex with FragLite33 | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-02-01 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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6L5W
| Carbonmonoxy human hemoglobin C in the R quaternary structure at 140 K: Light (2 min) | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-10-24 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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6L5X
| Carbonmonoxy human hemoglobin A in the R2 quaternary structure at 95 K: Light (2 min) | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-10-24 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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2MOA
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7Z9I
| ATAD2 in complex with PepLite-Ala | Descriptor: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-21 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7Z9U
| ATAD2 in complex with Acetyl-Lys | Descriptor: | (2S)-2,6-diacetamido-N-methyl-hexanamide, 1,2-ETHANEDIOL, ARGININE, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-21 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZAA
| BRD4 in complex with FragLite11 | Descriptor: | GLYCEROL, Isoform C of Bromodomain-containing protein 4, ~{N}-(4-bromophenyl)ethanamide | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7Z9N
| ATAD2 in complex with PepLite-Val | Descriptor: | (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-21 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZAJ
| BRD4 in complex with FragLite16 | Descriptor: | 4-bromanyl-1,8-naphthyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZA6
| BRD4 in complex with FragLite4 | Descriptor: | 4-bromanylpyridin-2-amine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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3FO6
| Crystal structure of guanine riboswitch bound to 6-O-methylguanine | Descriptor: | 6-O-methylguanine, ACETATE ION, COBALT HEXAMMINE(III), ... | Authors: | Gilbert, S.D, Reyes, F.E, Batey, R.T. | Deposit date: | 2008-12-28 | Release date: | 2009-06-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adaptive ligand binding by the purine riboswitch in the recognition of Guanine and adenine analogs. Structure, 17, 2009
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7ZAT
| BRD4 in complex with FragLite20 | Descriptor: | 4-bromanyl-2-(methoxymethyl)pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZAD
| BRD4 in complex with FragLite12 | Descriptor: | 4-iodanylbenzamide, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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