1OET
 
 | | Oxidation state of protein tyrosine phosphatase 1B | | Descriptor: | -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION | | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | Deposit date: | 2003-03-31 | | Release date: | 2003-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
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1OES
 | | Oxidation state of protein tyrosine phosphatase 1B | | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | Deposit date: | 2003-03-31 | | Release date: | 2003-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
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1OEU
 | | Oxidation state of protein tyrosine phosphatase 1B | | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | Deposit date: | 2003-03-31 | | Release date: | 2003-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
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1OEV
 | | Oxidation state of protein tyrosine phosphatase 1B | | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | Deposit date: | 2003-03-31 | | Release date: | 2003-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
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4CXI
 | | BTB domain of KEAP1 | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-07 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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2UW9
 | | STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine | | Descriptor: | 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
J.Med.Chem., 50, 2007
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2UW3
 | | Structure of PKA-PKB chimera complexed with 5-methyl-4-phenyl-1H- pyrazole | | Descriptor: | 3-METHYL-4-PHENYL-1H-PYRAZOLE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
J.Med.Chem., 50, 2007
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2UW8
 | | Structure of PKA-PKB chimera complexed with 2-(4-chloro-phenyl)-2- phenyl-ethylamine | | Descriptor: | (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
J.Med.Chem., 50, 2007
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2UW6
 | | Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine | | Descriptor: | (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
J.Med.Chem., 50, 2007
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2UW4
 | | Structure of PKA-PKB chimera complexed with 2-(4-(5-methyl-1H-pyrazol- 4-yl)-phenyl)-ethylamine | | Descriptor: | 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
J.Med.Chem., 50, 2007
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2UW5
 | | Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine | | Descriptor: | (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
J.Med.Chem., 50, 2007
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2UW7
 | | Structure of PKA-PKB chimera complexed with 4-(4-chloro-phenyl)-4-(4- (1H-pyrazol-4-yl)-phenyl)-piperidine | | Descriptor: | 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | | Deposit date: | 2007-03-19 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
J.Med.Chem., 50, 2007
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2VA7
 | | X-ray crystal structure of beta secretase complexed with compound 27 | | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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2VA5
 | | X-ray crystal structure of beta secretase complexed with compound 8c | | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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2VA6
 | | X-ray crystal structure of beta secretase complexed with compound 24 | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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4CXJ
 | | BTB domain of KEAP1 C151W mutant | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-07 | | Release date: | 2014-06-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4CXT
 | | BTB domain of KEAP1 in complex with CDDO | | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-18 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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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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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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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: | 2023-12-13 | | 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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2C8Z
 | | thrombin inhibitors | | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, 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 (2.14 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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2C8Y
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | | 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 (2.2 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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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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