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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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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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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1XDB
 | | Crystal Structure of the Nitrogenase Fe protein Asp129Glu | | Descriptor: | IRON/SULFUR CLUSTER, Nitrogenase iron protein 1 | | Authors: | Jang, S.B, Jeong, M.S, Seefeldt, L.C, Peters, J.W. | | Deposit date: | 2004-09-05 | | Release date: | 2005-03-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and biochemical implications of single amino acid substitutions in the nucleotide-dependent switch regions of the nitrogenase Fe protein from Azotobacter vinelandii
J.Biol.Inorg.Chem., 9, 2004
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1XD9
 | | Crystal Structure of the Nitrogenase Fe protein Asp39Asn with MgADP bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | | Authors: | Jang, S.B, Jeong, M.S, Seefeldt, L.C, Peters, J.W. | | Deposit date: | 2004-09-05 | | Release date: | 2005-03-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and biochemical implications of single amino acid substitutions in the nucleotide-dependent switch regions of the nitrogenase Fe protein from Azotobacter vinelandii
J.Biol.Inorg.Chem., 9, 2004
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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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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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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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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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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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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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1DN5
 | | SOLVATION OF THE LEFT-HANDED HEXAMER D(5BRC-G-5BRC-G-5BRC-G) IN CRYSTALS GROWN AT TWO TEMPERATURES | | Descriptor: | DNA (5'-D(*(CBR)P*GP*(CBR)P*GP*(CBR)P*G)-3') | | Authors: | Chevrier, B, Dock, A.C, Hartmann, B, Leng, M, Moras, D, Thuong, M.T, Westhof, E. | | Deposit date: | 1986-12-01 | | Release date: | 1987-04-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Solvation of the left-handed hexamer d(5BrC-G-5BrC-G-5 BrC-G) in crystals grown at two temperatures.
J.Mol.Biol., 188, 1986
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1XD8
 | | Crystal Structure of the Nitrogenase Fe protein Asp39Asn | | Descriptor: | IRON/SULFUR CLUSTER, Nitrogenase iron protein 1 | | Authors: | Jang, S.B, Jeong, M.S, Seefeldt, L.C, Peters, J.W. | | Deposit date: | 2004-09-05 | | Release date: | 2005-03-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and biochemical implications of single amino acid substitutions in the nucleotide-dependent switch regions of the nitrogenase Fe protein from Azotobacter vinelandii
J.Biol.Inorg.Chem., 9, 2004
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1DN4
 | | SOLVATION OF THE LEFT-HANDED HEXAMER D(5BRC-G-5BRC-G-5BRC-G) IN CRYSTALS GROWN AT TWO TEMPERATURES | | Descriptor: | DNA (5'-D(*(CBR)P*GP*(CBR)P*GP*(CBR)P*G)-3') | | Authors: | Chevrier, B, Dock, A.C, Hartmann, B, Leng, M, Moras, D, Thuong, M.T, Westhof, E. | | Deposit date: | 1986-12-01 | | Release date: | 1987-04-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Solvation of the left-handed hexamer d(5BrC-G-5BrC-G-5 BrC-G) in crystals grown at two temperatures.
J.Mol.Biol., 188, 1986
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8GJA
 | | RAD51C-XRCC3 structure | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, RAD51C, ... | | Authors: | Arvai, A.S, Tainer, J.A, Williams, G, Longo, M.A. | | Deposit date: | 2023-03-15 | | Release date: | 2023-08-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | RAD51C-XRCC3 structure and cancer patient mutations define DNA replication roles.
Nat Commun, 14, 2023
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3HE8
 | | Structural study of Clostridium thermocellum Ribose-5-Phosphate Isomerase B | | Descriptor: | GLYCEROL, Ribose-5-phosphate isomerase | | Authors: | Kang, L.W, Kim, J.K, Jung, J.H, Hong, M.K. | | Deposit date: | 2009-05-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Clostridium thermocellum ribose-5-phosphate isomerase B reveals properties critical for fast enzyme kinetics.
Appl.Microbiol.Biotechnol., 90, 2011
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3HEE
 | | Structural study of Clostridium thermocellum Ribose-5-Phosphate Isomerase B and ribose-5-phosphate | | Descriptor: | RIBOSE-5-PHOSPHATE, Ribose-5-phosphate isomerase | | Authors: | Kang, L.W, Kim, J.K, Jung, J.H, Hong, M.K. | | Deposit date: | 2009-05-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Clostridium thermocellum ribose-5-phosphate isomerase B reveals properties critical for fast enzyme kinetics.
Appl.Microbiol.Biotechnol., 90, 2011
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2C1C
 | | Structural basis of the resistance of an insect carboxypeptidase to plant protease inhibitors | | Descriptor: | CARBOXYPEPTIDASE B, YTTRIUM ION, ZINC ION | | Authors: | Bayes, A, Comellas-Bigler, M, Rodriguez de la Vega, M, Maskos, K, Bode, W, Aviles, F.X, Jongsma, M.A, Beekwilder, J, Vendrell, J. | | Deposit date: | 2005-09-12 | | Release date: | 2005-10-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of the Resistance of an Insect Carboxypeptidase to Plant Protease Inhibitors.
Proc.Natl.Acad.Sci.USA, 102, 2005
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2M35
 | | NMR study of k-Ssm1a | | Descriptor: | k-Ssm1a | | Authors: | King, G.F, Undheim, E.A, Mobli, M, Yang, S, Rong, M, Lai, R. | | Deposit date: | 2013-01-09 | | Release date: | 2014-01-15 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR study of k-Ssm1a
To be Published
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2FDP
 | | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | | Deposit date: | 2005-12-14 | | Release date: | 2006-01-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
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2C8W
 | | thrombin inhibitors | | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C90
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C93
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-09 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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