2XJJ
 
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2VIQ
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2XHX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-06-21 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XK2
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XHR
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-06-21 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2VIO
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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1RRW
 | | DHNA complexed with 9-methylguanine | | Descriptor: | 9-METHYLGUANINE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RS2
 | | DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1CXV
 | | STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13) | | Descriptor: | 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE, CALCIUM ION, PROTEIN (COLLAGENASE-3), ... | | Authors: | Botos, I, Meyer, E, Swanson, S.M, Lemaitre, V, Eeckhout, Y, Meyer, E.F. | | Deposit date: | 1999-08-30 | | Release date: | 2000-08-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of recombinant mouse collagenase-3 (MMP-13).
J.Mol.Biol., 292, 1999
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3UQ3
 | | TPR2AB-domain:pHSP90-complex of yeast Sti1 | | Descriptor: | Heat shock protein, Heat shock protein STI1 | | Authors: | Schmid, A.B, Lagleder, S, Graewert, M.A, Roehl, A, Hagn, F, Wandinger, S.K, Cox, M.B, Demmer, O, Richter, K, Groll, M, Kessler, H, Buchner, J. | | Deposit date: | 2011-11-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The architecture of functional modules in the Hsp90 co-chaperone Sti1/Hop.
Embo J., 31, 2012
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1RSD
 | | DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RS4
 | | DHNA, 7,8-Dihydroneopterin Aldolase complexed with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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5E5V
 | | Structure of amyloid forming peptide NFGAILS (residues 22-28) from Islet Amyloid Polypeptide | | Descriptor: | NFGAILS (22-28) from islet amyloid polypeptide, synthesized | | Authors: | Soriaga, A.B, Macdonald, R, Sawaya, M.R, Sangwan, S, Eisenberg, D. | | Deposit date: | 2015-10-09 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal Structures of IAPP Amyloidogenic Segments Reveal a Novel Packing Motif of Out-of-Register Beta Sheets.
J.Phys.Chem.B, 120, 2016
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1RSI
 | | DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine | | Descriptor: | 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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2XJG
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2XDS
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XDU
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ... | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XJX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2VTV
 | | PhaZ7 depolymerase from Paucimonas lemoignei | | Descriptor: | GLYCEROL, PHB depolymerase PhaZ7 | | Authors: | Papageorgiou, A.C, Hermawan, S, Singh, C.B, Jendrossek, D. | | Deposit date: | 2008-05-16 | | Release date: | 2008-08-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of poly(3-hydroxybutyrate) hydrolysis by PhaZ7 depolymerase from Paucimonas lemoignei.
J. Mol. Biol., 382, 2008
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1RRY
 | | DHNA complexed with 2-amino-4-hydroxy-5-carboxyethylpyrimidine | | Descriptor: | 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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3FCM
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3RTO
 | | Acoustically mounted porcine insulin microcrystals yield an X-ray SAD structure | | Descriptor: | Insulin, ZINC ION | | Authors: | Soares, A.S, Engel, M.A, Stearns, R, Datwani, S, Olechno, J, Ellson, R, Skinner, J.M, Allaire, M, Orville, A.M. | | Deposit date: | 2011-05-03 | | Release date: | 2011-05-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Acoustically Mounted Microcrystals Yield High-Resolution X-ray Structures.
Biochemistry, 50, 2011
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2K6Y
 | | Solution structures of apo form PCuA (cis conformation of the peptide bond involving the nitrogen of P14) | | Descriptor: | Putative uncharacterized protein TTHA1943 | | Authors: | Abriata, L.A, Banci, L, Bertini, I, Ciofi-Baffoni, S, Gkazonis, P, Spyroulias, G.A, Vila, A.J, Wang, S. | | Deposit date: | 2008-07-28 | | Release date: | 2008-09-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Mechanism of Cu(A) assembly.
Nat.Chem.Biol., 4, 2008
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7WHZ
 | | SARS-CoV-2 spike protein in complex with three human neutralizing antibodies | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IG c1437_light_IGLV1-40_IGLJ1, IG c934_light_IGKV1-5_IGKJ1, ... | | Authors: | Zheng, Q, Li, S, Sun, H, Zheng, Z, Wang, S. | | Deposit date: | 2022-01-01 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Three SARS-CoV-2 antibodies provide broad and synergistic neutralization against variants of concern, including Omicron.
Cell Rep, 39, 2022
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4OQ6
 | | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid | | Descriptor: | 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Petros, A.M, Swann, S.L, Song, D, Swinger, K, Park, C, Zhang, H, Wendt, M.D, Kunzer, A.R, Souers, A.J, Sun, C. | | Deposit date: | 2014-02-07 | | Release date: | 2014-03-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.
Bioorg.Med.Chem.Lett., 24, 2014
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