Author results

6TOS
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH GSK1059865
Descriptor:Orexin receptor type 1, [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone, TETRAETHYLENE GLYCOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-15
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TOT
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH LEMBOREXANT
Descriptor:Orexin receptor type 1, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, TETRAETHYLENE GLYCOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-15
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TO7
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH SUVOREXANT AT 2.29 A RESOLUTION
Descriptor:Orexin receptor type 1, [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone, TETRAETHYLENE GLYCOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TOD
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH EMPA
Descriptor:Orexin receptor type 1, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, SULFATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TP3
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH DARIDOREXANT
Descriptor:Orexin receptor type 1, [(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone, SULFATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-12
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TP4
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH ACT-462206
Descriptor:Orexin receptor type 1, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-12
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (3.011 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TP6
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH FILOREXANT
Descriptor:Orexin receptor type 1, [(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone, TETRAETHYLENE GLYCOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-12
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.338 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPG
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CRYSTAL STRUCTURE OF THE OREXIN-2 RECEPTOR IN COMPLEX WITH EMPA AT 2.74 A RESOLUTION
Descriptor:Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, TETRAETHYLENE GLYCOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.741 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPJ
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CRYSTAL STRUCTURE OF THE OREXIN-2 RECEPTOR IN COMPLEX WITH SUVOREXANT AT 2.76 A RESOLUTION
Descriptor:Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, OLEIC ACID, [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TPN
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CRYSTAL STRUCTURE OF THE OREXIN-2 RECEPTOR IN COMPLEX WITH HTL6641 AT 2.61 A RESOLUTION
Descriptor:Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.608 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ4
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH COMPOUND 16
Descriptor:Orexin receptor type 1, 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole, SULFATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ6
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH COMPOUND 14
Descriptor:Orexin receptor type 1, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, SULFATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.546 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ7
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH SB-334867
Descriptor:Orexin receptor type 1, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, SULFATE ION, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.6636 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6TQ9
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CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH SB-408124
Descriptor:Orexin receptor type 1, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL, ...
Authors:Rappas, M., Ali, A., Bennett, K.A., Brown, J.D., Bucknell, S.J., Congreve, M., Cooke, R.M., Cseke, G., de Graaf, C., Dore, A.S., Errey, J.C., Jazayeri, A., Marshall, F.H., Mason, J.S., Mould, R., Patel, J.C., Tehan, B.G., Weir, M., Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6GT3
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CRYSTAL STRUCTURE OF THE A2A-STAR2-BRIL562 IN COMPLEX WITH AZD4635 AT 2.0A RESOLUTION
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, SODIUM ION, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, ...
Authors: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.
Deposit date:2018-06-15
Release date:2019-06-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Preclinical pharmacodynamics and antitumor activity of AZD4635, a novel adenosine 2A receptor inhibitor that reverses adenosine mediated immune suppression
To Be Published
6FFH
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CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH FENOBAM AT 2.65 A
Descriptor:Metabotropic glutamate receptor 5,Endolysin, OLEIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors: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.
Deposit date:2018-01-08
Release date:2018-03-07
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.65 Å)
Cite: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
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CRYSTAL STRUCTURE OF MGLUR5 IN COMPLEX WITH MMPEP AT 2.2 A
Descriptor:Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors: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.
Deposit date:2018-01-08
Release date:2018-03-07
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
5NX2
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CRYSTAL STRUCTURE OF THERMOSTABILISED FULL-LENGTH GLP-1R IN COMPLEX WITH A TRUNCATED PEPTIDE AGONIST AT 3.7 A RESOLUTION
Descriptor:Glucagon-like peptide 1 receptor, truncated peptide agonist, N-ACETYL-D-GLUCOSAMINE, ...
Authors: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.
Deposit date:2017-05-09
Release date:2017-06-14
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
5LWE
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CRYSTAL STRUCTURE OF THE HUMAN CC CHEMOKINE RECEPTOR TYPE 9 (CCR9) IN COMPLEX WITH VERCIRNON
Descriptor:C-C chemokine receptor type 9, Vercirnon, OLEIC ACID, ...
Authors: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.
Deposit date:2016-09-16
Release date:2016-12-07
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
3UZA
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THERMOSTABILISED ADENOSINE A2A RECEPTOR IN COMPLEX WITH 6-(2,6-DIMETHYLPYRIDIN-4-YL)-5-PHENYL-1,2,4-TRIAZIN-3-AMINE
Descriptor:Adenosine receptor A2a, 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
Authors: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.
Deposit date:2011-12-07
Release date:2012-03-21
Method:X-RAY DIFFRACTION (3.273 Å)
Cite:Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
3UZC
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THERMOSTABILISED ADENOSINE A2A RECEPTOR IN COMPLEX WITH 4-(3-AMINO-5-PHENYL-1,2,4-TRIAZIN-6-YL)-2-CHLOROPHENOL
Descriptor:Adenosine A2A Receptor, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
Authors: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.
Deposit date:2011-12-07
Release date:2012-03-21
Method:X-RAY DIFFRACTION (3.341 Å)
Cite:Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012