5IE9
 
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3RG1
 | | Crystal structure of the RP105/MD-1 complex | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, CD180 molecule, LY86 protein, ... | | Authors: | Yoon, S.I, Hong, M, Wilson, I.A. | | Deposit date: | 2011-04-07 | | Release date: | 2011-08-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | An unusual dimeric structure and assembly for TLR4 regulator RP105-MD-1.
Nat.Struct.Mol.Biol., 18, 2011
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6F4E
 | | Crystal structure of the zinc-free catalytic domain of botulinum neurotoxin X | | Descriptor: | Catalytic domain of botulinum neurotoxin X, DI(HYDROXYETHYL)ETHER | | Authors: | Masuyer, G, Henriksson, L, Kosenina, S, Zhang, S, Barkho, S, Shen, Y, Dong, M, Stenmark, P. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterisation of the catalytic domain of botulinum neurotoxin X - high activity and unique substrate specificity.
Sci Rep, 8, 2018
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6FFI
 | | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | 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: | 2024-01-17 | | 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
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5LWE
 | | Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon | | Descriptor: | C-C chemokine receptor type 9, CHOLESTEROL, MALONATE ION, ... | | 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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Intracellular allosteric antagonism of the CCR9 receptor.
Nature, 540, 2016
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6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | Descriptor: | (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, ... | | 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: | 2024-01-17 | | 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
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6F47
 | | Crystal structure of the catalytic domain of botulinum neurotoxin X | | Descriptor: | Catalytic domain of botulinum neurotoxin X, ZINC ION | | Authors: | Masuyer, G, Henriksson, L, Kosenina, S, Zhang, S, Barkho, S, Shen, Y, Dong, M, Stenmark, P. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural characterisation of the catalytic domain of botulinum neurotoxin X - high activity and unique substrate specificity.
Sci Rep, 8, 2018
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7JK8
 | | EmrE S64V mutant bound to tetra(4-fluorophenyl)phosphonium at pH 5.8 | | Descriptor: | Multidrug SMR transporter, tetrakis(4-fluorophenyl)phosphanium | | Authors: | Shcherbakov, A.A, Hisao, G, Mandala, V.S, Thomas, N.E, Soltani, M, Salter, E.A, Davis Jr, J.H, Henzler-Wildman, K.A, Hong, M. | | Deposit date: | 2020-07-27 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-01 | | Method: | SOLID-STATE NMR | | Cite: | Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers.
Nat Commun, 12, 2021
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2GHY
 | | Novel Crystal Form of the ColE1 Rom Protein | | Descriptor: | Regulatory protein rop | | Authors: | Jang, S.B, Jeong, M.S, Carter, R.J, Holbrook, E.L, Comolli, L.R, Holbrook, S.R. | | Deposit date: | 2006-03-28 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel crystal form of the ColE1 Rom protein.
Acta Crystallogr.,Sect.D, 62, 2006
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5HGI
 | | Crystal structure of apo human IRE1 alpha | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CESIUM ION, ... | | Authors: | Feldman, H.C, Tong, M, Wang, L, Meza-Acevedo, R, Gobillot, T.A, Gliedt, J.M, Hari, S.B, Mitra, A.K, Backes, B.J, Papa, F.R, Seeliger, M.A, Maly, D.J. | | Deposit date: | 2016-01-08 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.584 Å) | | Cite: | Structural and Functional Analysis of the Allosteric Inhibition of IRE1 alpha with ATP-Competitive Ligands.
Acs Chem.Biol., 11, 2016
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3E64
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3E63
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3E62
 | | Fragment based discovery of JAK-2 inhibitors | | Descriptor: | 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-14 | | Last modified: | 2012-02-08 | | Method: | X-RAY DIFFRACTION (1.922 Å) | | Cite: | Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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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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7K3G
 | | SARS-CoV-2 Envelope Protein Transmembrane Domain: Pentameric Structure Determined by Solid-State NMR | | Descriptor: | Envelope small membrane protein | | Authors: | Mandala, V.S, Hong, M, McKay, M.J, Shcherbakov, A.S, Dregni, A.J. | | Deposit date: | 2020-09-11 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Structure and drug binding of the SARS-CoV-2 envelope protein transmembrane domain in lipid bilayers.
Nat.Struct.Mol.Biol., 27, 2020
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2VIN
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | (2R)-1-(2,6-dimethylphenoxy)propan-2-amine, ACETATE ION, SULFATE ION, ... | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIQ
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2G3S
 | | RNA structure containing GU base pairs | | Descriptor: | 5'-R(*GP*GP*CP*GP*UP*GP*CP*C)-3', MAGNESIUM ION | | Authors: | Jang, S.B, Hung, L.W, Jeong, M.S, Holbrook, E.L, Chen, X, Turner, D.H, Holbrook, S.R. | | Deposit date: | 2006-02-20 | | Release date: | 2007-01-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | The crystal structure at 1.5 angstroms resolution of an RNA octamer duplex containing tandem G.U basepairs
Biophys.J., 90, 2006
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5A8E
 | | thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound | | Descriptor: | (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, ... | | Authors: | Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G. | | Deposit date: | 2015-07-15 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
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3MTX
 | | Crystal structure of chicken MD-1 | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, GLYCEROL, Protein MD-1, ... | | Authors: | Yoon, S.I, Hong, M, Han, G.W, Wilson, I.A. | | Deposit date: | 2010-05-01 | | Release date: | 2010-06-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of soluble MD-1 and its interaction with lipid IVa.
Proc.Natl.Acad.Sci.USA, 107, 2010
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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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2VIP
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, ACETATE ION, SULFATE ION, ... | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIW
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2VIV
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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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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