4KZ8
 
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) | | Descriptor: | 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZ4
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) | | Descriptor: | 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4LV0
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5U5Z
 | | CcP gateless cavity | | Descriptor: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5V
 | | CcP gateless cavity | | Descriptor: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.222 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U61
 | | CcP gateless cavity | | Descriptor: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.222 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5U
 | | CcP gateless cavity | | Descriptor: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
 | | CcP gateless cavity | | Descriptor: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
 | | CcP gateless cavity | | Descriptor: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG2
 | | CcP gateless cavity | | Descriptor: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Stein, R.M, Fischer, M, Shoichet, B.K. | | Deposit date: | 2017-01-06 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5W
 | | CcP gateless cavity | | Descriptor: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
 | | CcP gateless cavity | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5TVN
 | | Crystal structure of the LSD-bound 5-HT2B receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ... | | Authors: | Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L. | | Deposit date: | 2016-11-09 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Cell, 168, 2017
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254L
 | | LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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253L
 | | LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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255L
 | | HYDROLASE | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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6OBA
 | | The beta2 adrenergic receptor bound to a negative allosteric modulator | | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | | Authors: | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | | Deposit date: | 2019-03-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Nat.Chem.Biol., 16, 2020
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6O2P
 | | Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | Authors: | Liu, F, Zhang, Z, Chen, J, Levit, A, Shoichet, B. | | Deposit date: | 2019-02-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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6O1V
 | | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | Authors: | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | | Deposit date: | 2019-02-21 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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6WH4
 | | Crystal structure of HTR2A with inverse agonist | | Descriptor: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562 fusion, CHOLESTEROL, ... | | Authors: | Kim, K.L, Che, T, Krumm, B.E, Roth, B.L. | | Deposit date: | 2020-04-07 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure of a Hallucinogen-Activated Gq-Coupled 5-HT 2A Serotonin Receptor
Cell(Cambridge,Mass.), 182, 2020
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6WHA
 | | HTR2A bound to 25-CN-NBOH in complex with a mini-Galpha-q protein, beta/gamma subunits and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | | Descriptor: | 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile, G subunit q (Gi2-mini-Gq chimeric), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Skiniotis, G, Roth, B, Kim, K, Panova, O. | | Deposit date: | 2020-04-07 | | Release date: | 2020-09-23 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor
Cell(Cambridge,Mass.), 182, 2020
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6WGT
 | | Crystal structure of HTR2A with hallucinogenic agonist | | Descriptor: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562 fusion, CHOLESTEROL, ... | | Authors: | Kim, K.L, Che, T, Krumm, B.E, Roth, B.L. | | Deposit date: | 2020-04-06 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure of a Hallucinogen-Activated Gq-Coupled 5-HT 2A Serotonin Receptor
Cell(Cambridge,Mass.), 182, 2020
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8UWL
 | | 5-HT2AR bound to Lisuride in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | | Descriptor: | 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | | Deposit date: | 2023-11-06 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | AlphaFold2 structures guide prospective ligand discovery.
Science, 2024
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8V6U
 | | 5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking | | Descriptor: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ... | | Authors: | Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L. | | Deposit date: | 2023-12-03 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | AlphaFold2 structures guide prospective ligand discovery.
Science, 2024
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189L
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