6WH4
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![BU of 6wh4 by Molmil](/molmil-images/mine/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
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![BU of 6wha by Molmil](/molmil-images/mine/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
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![BU of 6wgt by Molmil](/molmil-images/mine/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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4XV5
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![BU of 4xv5 by Molmil](/molmil-images/mine/4xv5) | CcP gateless cavity | Descriptor: | BENZIMIDAZOLE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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4XV7
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![BU of 4xv7 by Molmil](/molmil-images/mine/4xv7) | CcP gateless cavity | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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4XV8
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![BU of 4xv8 by Molmil](/molmil-images/mine/4xv8) | CcP gateless cavity | Descriptor: | BENZAMIDINE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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4XV6
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![BU of 4xv6 by Molmil](/molmil-images/mine/4xv6) | CcP gateless cavity | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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4XVA
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![BU of 4xva by Molmil](/molmil-images/mine/4xva) | Crystal structure of wild type cytochrome c peroxidase | Descriptor: | BENZIMIDAZOLE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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4XV4
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![BU of 4xv4 by Molmil](/molmil-images/mine/4xv4) | CcP gateless cavity | Descriptor: | 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
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189L
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![BU of 189l by Molmil](/molmil-images/mine/189l) | |
3BM6
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![BU of 3bm6 by Molmil](/molmil-images/mine/3bm6) | AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid | Descriptor: | 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid, Beta-lactamase | Authors: | Tondi, D. | Deposit date: | 2007-12-12 | Release date: | 2009-02-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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1TSL
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![BU of 1tsl by Molmil](/molmil-images/mine/1tsl) | |
1TSM
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![BU of 1tsm by Molmil](/molmil-images/mine/1tsm) | |
8UWL
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![BU of 8uwl by Molmil](/molmil-images/mine/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 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | AlphaFold2 structures guide prospective ligand discovery. Science, 384, 2024
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8V6U
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![BU of 8v6u by Molmil](/molmil-images/mine/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 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | AlphaFold2 structures guide prospective ligand discovery. Science, 384, 2024
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6DPZ
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![BU of 6dpz by Molmil](/molmil-images/mine/6dpz) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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6DPT
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![BU of 6dpt by Molmil](/molmil-images/mine/6dpt) | |
6DPY
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![BU of 6dpy by Molmil](/molmil-images/mine/6dpy) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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8GLS
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![BU of 8gls by Molmil](/molmil-images/mine/8gls) | |
6DPX
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![BU of 6dpx by Molmil](/molmil-images/mine/6dpx) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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7KQP
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![BU of 7kqp by Molmil](/molmil-images/mine/7kqp) | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-11-17 | Release date: | 2020-12-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (0.88 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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7KQW
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![BU of 7kqw by Molmil](/molmil-images/mine/7kqw) | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | Descriptor: | Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-11-17 | Release date: | 2020-12-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.93 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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7KQO
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![BU of 7kqo by Molmil](/molmil-images/mine/7kqo) | |
7KR0
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![BU of 7kr0 by Molmil](/molmil-images/mine/7kr0) | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) | Descriptor: | Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-11-18 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.77 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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7KR1
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![BU of 7kr1 by Molmil](/molmil-images/mine/7kr1) | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K) | Descriptor: | Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-11-18 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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