6Q3F
 
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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1JTW
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1TFN
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7PPX
 | | ATAD2 in complex with FragLite3 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-oxazole, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Wood, D.J, Ng, Y.M, Heath, R, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 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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2C0T
 | | Src family kinase Hck with bound inhibitor A-641359 | | Descriptor: | CALCIUM ION, N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | | Deposit date: | 2005-09-07 | | Release date: | 2006-09-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
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2C0O
 | | Src family kinase Hck with bound inhibitor A-770041 | | Descriptor: | CALCIUM ION, N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | | Deposit date: | 2005-09-06 | | Release date: | 2006-09-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
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2C0I
 | | Src family kinase Hck with bound inhibitor A-420983 | | Descriptor: | CALCIUM ION, N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | | Deposit date: | 2005-09-03 | | Release date: | 2006-09-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
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6SLZ
 | | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist | | Descriptor: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma | | Authors: | Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L. | | Deposit date: | 2019-08-21 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide inverse agonist
To Be Published
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2NA5
 | | NMR solution structure of vitamin B12 conjugates of PYY3-36 | | Descriptor: | CYANOCOBALAMIN, Peptide YY | | Authors: | Doyle, R.P, Henry, K.E, Roth, C.L, Kerwood, D.J, Allis, D.G, Holz, G.G, Zubieta, J. | | Deposit date: | 2015-12-21 | | Release date: | 2016-09-21 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3-36).
Chemmedchem, 11, 2016
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1OSW
 | | The Stem of SL1 RNA in HIV-1: Structure and Nucleocapsid Protein Binding for a 1X3 Internal Loop | | Descriptor: | 5'-R(*GP*GP*AP*GP*GP*CP*GP*CP*UP*AP*CP*GP*GP*CP*GP*AP*GP*GP*CP*UP*CP*CP*A)-3' | | Authors: | Yuan, Y, Kerwood, D.J, Paoletti, A.C, Shubsda, M.F, Borer, P.N. | | Deposit date: | 2003-03-20 | | Release date: | 2003-05-20 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Stem of SL1 RNA in HIV-1: Structure and Nucleocapsid Protein Binding for a 1X3 Internal Loop
Biochemistry, 42, 2003
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6Q2W
 | | Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist | | Descriptor: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma | | Authors: | Ciesielski, F, Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
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1BN0
 | | SL3 HAIRPIN FROM THE PACKAGING SIGNAL OF HIV-1, NMR, 11 STRUCTURES | | Descriptor: | SL3 RNA HAIRPIN | | Authors: | Pappalardo, L, Kerwood, D.J, Pelczer, I, Borer, P.N. | | Deposit date: | 1998-07-31 | | Release date: | 1999-04-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional folding of an RNA hairpin required for packaging HIV-1.
J.Mol.Biol., 282, 1998
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7KPA
 | | asymmetric hTNF-alpha | | Descriptor: | 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Tumor necrosis factor | | Authors: | Fox III, D, Lukacs, C.M, Ceska, T. | | Deposit date: | 2020-11-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF.
Nat Commun, 12, 2021
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7KPB
 | | Human TNF-alpha TNFR1 complex bound to conformationally selective antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one, Fab1974 - Heavy Chain, ... | | Authors: | Fox III, D, Conrady, D.G, Lowe, M, Ceska, T. | | Deposit date: | 2020-11-10 | | Release date: | 2021-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A conformation-selective monoclonal antibody against a small molecule-stabilised signalling-deficient form of TNF
Nat Commun, 12, 2021
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7QU7
 | | ATAD2 in complex with FragLite16 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,8-naphthyridine, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 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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7QWO
 | | ATAD2 in complex with FragLite6 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1~{H}-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-25 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | 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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7QX1
 | | ATAD2 in complex with FragLite7 | | Descriptor: | 1,2-ETHANEDIOL, 4-iodanyl-3~{H}-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-26 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.49 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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7QXT
 | | ATAD2 in complex with FragLite10 | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-1,3-dihydro-2H-indol-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.51 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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7QUK
 | | ATAD2 in complex with FragLite1 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-18 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 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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7QUM
 | | ATAD2 in complex with FragLite2 | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-18 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | 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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7QYK
 | | ATAD2 in complex with FragLite18 | | Descriptor: | (4-bromanylpyridin-2-yl)methanol, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-28 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | 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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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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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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