3UZC
 
 | | Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | | 分子名称: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor | | 著者 | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H. | | 登録日 | 2011-12-07 | | 公開日 | 2012-03-21 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (3.341 Å) | | 主引用文献 | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
|
|
2JJC
 | | Hsp90 alpha ATPase domain with bound small molecule fragment | | 分子名称: | DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, PYRIMIDIN-2-AMINE | | 著者 | Congreve, M, Chessari, G, Tisi, D, Woodhead, A.J. | | 登録日 | 2008-03-31 | | 公開日 | 2008-07-15 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Recent Developments in Fragment-Based Drug Discovery.
J.Med.Chem., 51, 2008
|
|
3UZA
 | | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | 分子名称: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | | 著者 | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | | 登録日 | 2011-12-07 | | 公開日 | 2012-03-21 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (3.273 Å) | | 主引用文献 | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
|
|
5A8E
 | | thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile, ... | | 著者 | Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G. | | 登録日 | 2015-07-15 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
|
|
5NX2
 | | Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon-like peptide 1 receptor, ... | | 著者 | Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H. | | 登録日 | 2017-05-09 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | | 主引用文献 | Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
|
|
5CGD
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | | 分子名称: | 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID | | 著者 | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | 登録日 | 2015-07-09 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.603 Å) | | 主引用文献 | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
|
|
5CGC
 | | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | 著者 | Christopher, J.A, Aves, S.J, Bennett, K.A, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Okrasa, K, Serrano-Vega, M.J, Tehan, B.G, Wiggin, G.R, Congreve, M. | | 登録日 | 2015-07-09 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (3.101 Å) | | 主引用文献 | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
J.Med.Chem., 58, 2015
|
|
5LWE
 | | Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon | | 分子名称: | C-C chemokine receptor type 9, CHOLESTEROL, MALONATE ION, ... | | 著者 | Oswald, C, Rappas, M, Kean, J, Dore, A.S, Errey, J.C, Bennett, K, Deflorian, F, Christopher, J.A, Jazayeri, A, Mason, J.S, Congreve, M, Cooke, R.M, Marshall, F.H. | | 登録日 | 2016-09-16 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
|
|
1OET
 | | Oxidation state of protein tyrosine phosphatase 1B | | 分子名称: | -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION | | 著者 | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | 登録日 | 2003-03-31 | | 公開日 | 2003-06-12 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
|
|
1OES
 | | Oxidation state of protein tyrosine phosphatase 1B | | 分子名称: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | 著者 | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | 登録日 | 2003-03-31 | | 公開日 | 2003-06-12 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
|
|
1OEV
 | | Oxidation state of protein tyrosine phosphatase 1B | | 分子名称: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | 著者 | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | 登録日 | 2003-03-31 | | 公開日 | 2003-06-12 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
|
|
1OEU
 | | Oxidation state of protein tyrosine phosphatase 1B | | 分子名称: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | 著者 | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | | 登録日 | 2003-03-31 | | 公開日 | 2003-06-12 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
|
|
6GT3
 | | Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | 著者 | Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity
J Immunother Cancer, 2020
|
|
4AUA
 | | Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) | | 分子名称: | 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6 | | 著者 | Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S. | | 登録日 | 2012-05-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
|
|
3REY
 | | Thermostabilised adenosine A2A receptor in complex with XAC | | 分子名称: | Adenosine receptor A2a, N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide | | 著者 | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | 登録日 | 2011-04-05 | | 公開日 | 2011-09-07 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (3.309 Å) | | 主引用文献 | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
|
|
3RFM
 | | Thermostabilised adenosine A2A receptor in complex with caffeine | | 分子名称: | Adenosine receptor A2a, CAFFEINE | | 著者 | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Hollenstein, K, Tehan, B, Hurrell, E, Bennett, K, Congreve, M, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | 登録日 | 2011-04-06 | | 公開日 | 2011-09-07 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (3.598 Å) | | 主引用文献 | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
|
|
3ZPR
 | | Thermostabilised turkey beta1 adrenergic receptor with 4-methyl-2-(piperazin-1-yl) quinoline bound | | 分子名称: | 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. | | 登録日 | 2013-03-01 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
|
|
6ZDR
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | 著者 | Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H. | | 登録日 | 2020-06-15 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.918 Å) | | 主引用文献 | X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6ZDV
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | 著者 | Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H. | | 登録日 | 2020-06-15 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
3ZPQ
 | | Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19) | | 分子名称: | 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. | | 登録日 | 2013-03-01 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
|
|
6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | 登録日 | 2018-01-08 | | 公開日 | 2018-03-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
|
|
6FFI
 | | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | 著者 | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | 登録日 | 2018-01-08 | | 公開日 | 2018-03-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
|
|
2C8W
 | | thrombin inhibitors | | 分子名称: | (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, ... | | 著者 | 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. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
|
|
2C8X
 | | thrombin inhibitors | | 分子名称: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | 著者 | 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. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
|
|
2C90
 | | thrombin inhibitors | | 分子名称: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | 著者 | 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. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
|
|
