2VIP
 
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, ACETATE ION, SULFATE ION, ... | | 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 (1.72 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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2H4P
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4J03
 | | Crystal structure of human soluble epoxide hydrolase complexed with fulvestrant | | Descriptor: | (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Morisseau, C, Pakhomova, S, Hwang, S.H, Newcomer, M.E, Hammock, B.D. | | Deposit date: | 2013-01-30 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Inhibition of soluble epoxide hydrolase by fulvestrant and sulfoxides.
Bioorg.Med.Chem.Lett., 23, 2013
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2FEF
 | | The Crystal Structure of Protein PA2201 from Pseudomonas aeruginosa | | Descriptor: | 1,2-ETHANEDIOL, hypothetical protein PA2201 | | Authors: | Cymborowski, M.T, Chruszcz, M, Wang, S, Shumilin, I, Kudritska, M, Evdokimova, E, Savchenko, A, Edwards, A.M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-12-15 | | Release date: | 2006-01-31 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Crystal Structure of Protein PA2201 from Pseudomonas aeruginosa
To be Published
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2H4R
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2H4Q
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4QXT
 | | Crystal Structure of anti-MSP2 Fv fragment (mAb6D8)in complex with FC27-MSP2 14-30 | | Descriptor: | Fv fragment(mAb6D8) heavy chain, Fv fragment(mAb6D8) light chain, Merozoite surface antigen 2 | | Authors: | Morales, R.A.V, MacRaild, C.A, Seow, J, Bankala, K, Drinkwater, N, McGowan, S, Rouet, R, Christ, D, Anders, R.F, Norton, R.S. | | Deposit date: | 2014-07-22 | | Release date: | 2015-06-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural basis for epitope masking and strain specificity of a conserved epitope in an intrinsically disordered malaria vaccine candidate.
Sci Rep, 5, 2015
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2K6V
 | | Solution structures of apo Sco1 protein from Thermus Thermophilus | | Descriptor: | Putative cytochrome c oxidase assembly protein | | 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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2K6Z
 | | Solution structures of copper loaded form PCuA (trans conformation of the peptide bond involving the nitrogen of P14) | | Descriptor: | COPPER (I) ION, Putative uncharacterized protein TTHA1943 | | Authors: | Abriata, L.A, Banci, L, Bertini, I, Ciofi-Baffoni, S, Gkazonis, P.A, 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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2K70
 | | Solution structures of copper loaded form PCuA (cis conformation of the peptide bond involving the nitrogen of P14) | | Descriptor: | COPPER (I) ION, Putative uncharacterized protein TTHA1943 | | Authors: | Abriata, L.A, Banci, L, Bertini, I, Ciofi-Baffoni, S, Gkazonis, P.A, Spyroulias, G.A, Vila, A.J, Wang, S. | | Deposit date: | 2008-07-29 | | 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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3NO9
 | | Crystal Structure of apo fumarate hydratase from Mycobacterium tuberculosis | | Descriptor: | Fumarate hydratase class II | | Authors: | Li, H, Swanson, S, Yu, M, Hung, L.-W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-06-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal Structure of apo fumarate hydratase from Mycobacterium tuberculosis
To be Published
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2K6W
 | | Solution structures of apo PCuA (trans 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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4OQ5
 | | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid | | Descriptor: | 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic 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 (2.86 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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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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2XDX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)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, O'Brien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-10 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.42 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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1WNI
 | | Crystal Structure of H2-Proteinase | | Descriptor: | Trimerelysin II, ZINC ION | | Authors: | Kumasaka, T, Yamamoto, M, Moriyama, H, Tanaka, N, Sato, M, Katsube, Y, Yamakawa, Y, Omori-Satoh, T, Iwanaga, S, Ueki, T. | | Deposit date: | 2004-08-04 | | Release date: | 2004-08-17 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of H2-proteinase from the venom of Trimeresurus flavoviridis.
J.Biochem., 119, 1996
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1RRI
 | | DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID, 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: | 2003-12-08 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (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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1WZZ
 | | Structure of endo-beta-1,4-glucanase CMCax from Acetobacter xylinum | | Descriptor: | Probable endoglucanase, SULFATE ION | | Authors: | Yasutake, Y, Kawano, S, Tajima, K, Yao, M, Satoh, Y, Munekata, M, Tanaka, I, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-03-10 | | Release date: | 2006-03-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural characterization of the Acetobacter xylinum endo-beta-1,4-glucanase CMCax required for cellulose biosynthesis.
Proteins, 64, 2006
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2RQ8
 | | Solution NMR structure of titin I27 domain mutant | | Descriptor: | Titin | | Authors: | Yagawa, K, Oguro, T, Momose, T, Kawano, S, Sato, T, Endo, T. | | Deposit date: | 2009-03-05 | | Release date: | 2010-02-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural basis for unfolding pathway-dependent stability of proteins: Vectorial unfolding vs. global unfolding
Protein Sci., 2010
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3UPV
 | | TPR2B-domain:pHsp70-complex of yeast Sti1 | | Descriptor: | Heat shock protein SSA4, 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. | | Deposit date: | 2011-11-18 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The architecture of functional modules in the Hsp90 co-chaperone Sti1/Hop.
Embo J., 31, 2012
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2VIW
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-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 (2.05 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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2VIV
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-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 (1.72 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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2XAB
 | | Structure of HSP90 with an inhibitor bound | | Descriptor: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, 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, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-03-30 | | 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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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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2XHT
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-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, 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 (2.27 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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