2XCN
 
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | Descriptor: | MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ... | | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | Deposit date: | 2010-04-23 | | Release date: | 2010-06-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
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2XDK
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-AMINO-4-PYRIDYL-PYRIMIDINE, 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: | 2010-05-04 | | 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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2XCF
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | Descriptor: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | Deposit date: | 2010-04-22 | | Release date: | 2010-06-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
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2XFB
 | | CHIKUNGUNYA E1 E2 ENVELOPE GLYCOPROTEINS FITTED IN SINDBIS VIRUS cryo- EM MAP | | Descriptor: | E1 ENVELOPE GLYCOPROTEIN, E2 ENVELOPE GLYCOPROTEIN | | Authors: | Voss, J.E, Vaney, M.C, Duquerroy, S, Rey, F.A. | | Deposit date: | 2010-05-21 | | Release date: | 2010-11-24 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | Glycoprotein Organization of Chikungunya Virus Particles Revealed by X-Ray Crystallography
Nature, 468, 2010
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2QIS
 | | Crystal structure of human farnesyl pyrophosphate synthase T210S mutant bound to risedronate | | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthetase, MAGNESIUM ION | | Authors: | Kavanagh, K.L, Dunford, J.E, Hozjan, V, Evdokimov, A, Gileadi, O, von Delft, F, Weigelt, J, Arrowsmith, C.H, Sundstrom, M, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-07-05 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human farnesyl pyrophosphate synthase T210S mutant bound to risedronate.
To be Published
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2XET
 | | Conserved hydrophobic clusters on the surface of the Caf1A usher C-terminal domain are important for F1 antigen assembly | | Descriptor: | F1 CAPSULE-ANCHORING PROTEIN, SULFATE ION | | Authors: | Dubnovitsky, A.P, Duck, Z, Kersley, J.E, Hard, T, MacIntyre, S, Knight, S.D. | | Deposit date: | 2010-05-17 | | Release date: | 2010-09-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conserved Hydrophobic Clusters on the Surface of the Caf1A Usher C-Terminal Domain are Important for F1 Antigen Assembly.
J.Mol.Biol., 403, 2010
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2XFE
 | | vCBM60 in complex with galactobiose | | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE, beta-D-galactopyranose-(1-4)-beta-D-galactopyranose | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D.P, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-05-21 | | Release date: | 2010-06-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules.
J.Biol.Chem., 285, 2010
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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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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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2XFC
 | | CHIKUNGUNYA E1 E2 ENVELOPE GLYCOPROTEINS FITTED IN SEMLIKI FOREST VIRUS cryo-EM MAP | | Descriptor: | E1 ENVELOPE GLYCOPROTEIN, E2 ENVELOPE GLYCOPROTEIN | | Authors: | Voss, J.E, Vaney, M.C, Duquerroy, S, Rey, F.A. | | Deposit date: | 2010-05-21 | | Release date: | 2010-11-24 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | Glycoprotein Organization of Chikungunya Virus Particles Revealed by X-Ray Crystallography
Nature, 468, 2010
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2XHJ
 | | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules. SeMet form of vCBM60. | | Descriptor: | CALCIUM ION, CALCIUM-DEPENDENT CARBOHYDRATE BINDING MODULE | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-06-16 | | Release date: | 2010-07-21 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules
J.Biol.Chem., 285, 2010
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2XHH
 | | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules | | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, CARBOHYDRATE BINDING MODULE | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-06-16 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules
J.Biol.Chem., 285, 2010
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2XOK
 | | Refined structure of yeast F1c10 ATPase complex to 3 A resolution | | Descriptor: | ATP SYNTHASE, ATP SYNTHASE CATALYTIC SECTOR F1 EPSILON SUBUNIT, ATP SYNTHASE SUBUNIT 9, ... | | Authors: | Stock, D, W Leslie, A.G, Walker, J.E. | | Deposit date: | 2010-08-18 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Molecular architecture of the rotary motor in ATP synthase.
Science, 286, 1999
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2XDL
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-METHYL-4-DIETHYLAMIDE-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: | 2010-05-04 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 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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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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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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2XFD
 | | vCBM60 in complex with cellobiose | | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE, GLYCEROL, ... | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D.P, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-05-21 | | Release date: | 2010-06-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules.
J.Biol.Chem., 285, 2010
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2KRG
 | | Solution Structure of human sodium/ hydrogen exchange regulatory factor 1(150-358) | | Descriptor: | Na(+)/H(+) exchange regulatory cofactor NHE-RF1 | | Authors: | Bhattacharya, S, Dai, Z, Li, J, Baxter, S, Callaway, D.J.E, Cowburn, D, Bu, Z. | | Deposit date: | 2009-12-17 | | Release date: | 2009-12-29 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A conformational switch in the scaffolding protein NHERF1 controls autoinhibition and complex formation.
J.Biol.Chem., 285, 2010
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7PP7
 | | Thunberia alata 16:0-ACP desaturase | | Descriptor: | Acyl-[acyl-carrier-protein] 6-desaturase, FE (III) ION | | Authors: | Guy, J.E, Whittle, E, Cai, Y, Chai, J, Lindqvist, Y, Shanklin, J. | | Deposit date: | 2021-09-13 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Regioselectivity mechanism of the Thunbergia alata Delta 6-16:0-acyl carrier protein desaturase.
Plant Physiol., 188, 2022
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7JX0
 | | NVS-PI3-4 bound to the PI3Kg catalytic subunit p110 gamma | | Descriptor: | N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Burke, J.E, Rathinaswamy, M.K, Harris, N.J. | | Deposit date: | 2020-08-26 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
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7JWZ
 | | IPI-549 bound to the PI3Kg catalytic subunit p110 gamma | | Descriptor: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Burke, J.E, Rathinaswamy, M.K, Harris, N.J. | | Deposit date: | 2020-08-26 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
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7JWE
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7Q06
 | | Crystal structure of TPADO in complex with 2-OH-TPA | | Descriptor: | 2-Hydroxyterephthalic acid, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Zahn, M, Kincannon, W.M, DuBois, J.L, McGeehan, J.E. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Biochemical and structural characterization of an aromatic ring-hydroxylating dioxygenase for terephthalic acid catabolism.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Q05
 | | Crystal structure of TPADO in complex with TPA | | Descriptor: | FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, Lysozyme, ... | | Authors: | Zahn, M, Kincannon, W.M, DuBois, J.L, McGeehan, J.E. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Biochemical and structural characterization of an aromatic ring-hydroxylating dioxygenase for terephthalic acid catabolism.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Q2A
 | | Crystal structure of AphC in complex with 4-ethylcatechol | | Descriptor: | 4-ethylbenzene-1,2-diol, CALCIUM ION, Catechol 2,3-dioxygenase, ... | | Authors: | Zahn, M, Grigg, J.C, Eltis, L.D, McGeehan, J.E. | | Deposit date: | 2021-10-25 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Characterization of a phylogenetically distinct extradiol dioxygenase involved in the bacterial catabolism of lignin-derived aromatic compounds.
J.Biol.Chem., 298, 2022
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