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3PWH
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BU of 3pwh by Molmil
Thermostabilised Adenosine A2A Receptor
Descriptor: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a
Authors:Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Tehan, B, Hurrell, E, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H.
Deposit date:2010-12-08
Release date:2011-09-07
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.296 Å)
Cite:Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
5NJ6
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BU of 5nj6 by Molmil
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution
Descriptor: Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2
Authors:Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N.
Deposit date:2017-03-28
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NDD
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BU of 5ndd by Molmil
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution
Descriptor: (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ...
Authors:Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N.
Deposit date:2017-03-08
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.801 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NDZ
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BU of 5ndz by Molmil
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution
Descriptor: 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, SODIUM ION
Authors:Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N.
Deposit date:2017-03-09
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
3ZPQ
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BU of 3zpq by Molmil
Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19)
Descriptor: 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ...
Authors: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.
Deposit date:2013-03-01
Release date:2013-04-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
3ZPR
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BU of 3zpr by Molmil
Thermostabilised turkey beta1 adrenergic receptor with 4-methyl-2-(piperazin-1-yl) quinoline bound
Descriptor: 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ...
Authors: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.
Deposit date:2013-03-01
Release date:2013-04-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
4OO9
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BU of 4oo9 by Molmil
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator mavoglurant
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mavoglurant, Metabotropic glutamate receptor 5, ...
Authors:Dore, A.S, Okrasa, K, Patel, J.C, Serrano-Vega, M, Bennett, K, Cooke, R.M, Errey, J.C, Jazayeri, A, Khan, S, Tehan, B, Weir, M, Wiggin, G.R, Marshall, F.H.
Deposit date:2014-01-31
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain.
Nature, 511, 2014
3RFM
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BU of 3rfm by Molmil
Thermostabilised adenosine A2A receptor in complex with caffeine
Descriptor: Adenosine receptor A2a, CAFFEINE
Authors: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.
Deposit date:2011-04-06
Release date:2011-09-07
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.598 Å)
Cite:Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
3REY
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BU of 3rey by Molmil
Thermostabilised adenosine A2A receptor in complex with XAC
Descriptor: 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
Authors: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.
Deposit date:2011-04-05
Release date:2011-09-07
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.309 Å)
Cite:Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
3UZA
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BU of 3uza by Molmil
Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
Descriptor: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a
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
Last modified:2023-11-08
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
5CGD
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BU of 5cgd by Molmil
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)
Descriptor: 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, OLEIC ACID
Authors: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.
Deposit date:2015-07-09
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.603 Å)
Cite: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
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BU of 5cgc by Molmil
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
Descriptor: 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, ...
Authors: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.
Deposit date:2015-07-09
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.101 Å)
Cite: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
6Y5V
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BU of 6y5v by Molmil
Structure of Human Potassium Chloride Transporter KCC3b (S45D/T940D/T997D) in KCl
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L.
Deposit date:2020-02-25
Release date:2020-07-15
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (4.08 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
7NGB
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BU of 7ngb by Molmil
Structure of Wild-Type Human Potassium Chloride Transporter KCC3 in NaCl (LMNG/CHS)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G, Man, H, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L.
Deposit date:2021-02-09
Release date:2021-06-09
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.64 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
7AIP
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BU of 7aip by Molmil
Structure of Human Potassium Chloride Transporter KCC1 in NaCl (Reference Map)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ebenhoch, R, Chi, G, Man, H, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Liko, I, Tehan, B.G, Almeida, F.G, Elkins, J, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Tang, H, Robinson, C.V, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L, Structural Genomics Consortium (SGC)
Deposit date:2020-09-28
Release date:2021-06-02
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.12 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
7AIQ
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BU of 7aiq by Molmil
Structure of Human Potassium Chloride Transporter KCC1 in NaCl (Subclass 1)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, Solute carrier family 12 member 4, ...
Authors:Ebenhoch, R, Chi, G, Man, H, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Liko, I, Tehan, B.G, Almeida, F.G, Arrowsmith, C.H, Tang, H, Robinson, C.V, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L, Structural Genomics Consortium (SGC)
Deposit date:2020-09-28
Release date:2021-06-02
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.72 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
7AIR
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BU of 7air by Molmil
Structure of Human Potassium Chloride Transporter KCC1 in NaCl (Subclass 2)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ebenhoch, R, Chi, G, Man, H, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Liko, I, Tehan, B.G, Almeida, F.G, Arrowsmith, C.H, Tang, H, Robinson, C.V, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L, Structural Genomics Consortium (SGC)
Deposit date:2020-09-28
Release date:2021-06-02
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
3UZC
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BU of 3uzc by Molmil
Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
Descriptor: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor
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
Last modified:2023-11-08
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
7AIO
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BU of 7aio by Molmil
Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Subclass)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC)
Deposit date:2020-09-28
Release date:2021-06-02
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.31 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
7AIN
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BU of 7ain by Molmil
Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Reference Map)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC)
Deposit date:2020-09-28
Release date:2021-06-02
Last modified:2021-07-28
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021

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