4JM9
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-amino-1-methylpyridinium | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, Cytochrome c peroxidase, IODIDE ION, ... | Authors: | Boyce, S.E, Fischer, M, Fish, I. | Deposit date: | 2013-03-13 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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4JMW
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4JM6
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,4-diaminopyrimidine | Descriptor: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Boyce, S.E, Fischer, M, Fish, I. | Deposit date: | 2013-03-13 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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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 | 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
| 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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2BLS
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8DWH
| CryoEM structure of Gq-coupled MRGPRX1 with ligand Compound-16 | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Liu, Y, Cao, C, Fay, J.F, Roth, B.L. | Deposit date: | 2022-08-01 | Release date: | 2022-11-02 | Last modified: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Ligand recognition and allosteric modulation of the human MRGPRX1 receptor. Nat.Chem.Biol., 19, 2023
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8DWG
| CryoEM structure of Gq-coupled MRGPRX1 with peptide ligand BAM8-22 and positive allosteric modulator ML382 | Descriptor: | 2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Liu, Y, Cao, C, Fay, J.F, Roth, B.L. | Deposit date: | 2022-08-01 | Release date: | 2022-11-02 | Last modified: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.71 Å) | Cite: | Ligand recognition and allosteric modulation of the human MRGPRX1 receptor. Nat.Chem.Biol., 19, 2023
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8DWC
| CryoEM structure of Gq-coupled MRGPRX1 with peptide agonist BAM8-22 | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Liu, Y, Cao, C, Fay, J.F, Roth, B.L. | Deposit date: | 2022-08-01 | Release date: | 2022-11-02 | Last modified: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (2.87 Å) | Cite: | Ligand recognition and allosteric modulation of the human MRGPRX1 receptor. Nat.Chem.Biol., 19, 2023
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4XGK
| Crystal structure of UDP-galactopyranose mutase from Corynebacterium diphtheriae in complex with 2-[4-(4-chlorophenyl)-7-(2-thienyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-3-yl]acetic | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, SULFATE ION, UDP-galactopyranose mutase, ... | Authors: | Wangkanont, K, Heroux, A, Forest, K.T, Kiessling, L.L. | Deposit date: | 2014-12-31 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents. Acs Chem.Biol., 10, 2015
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4XX9
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7S8O
| CryoEM structure of Gi-coupled MRGPRX2 with small molecule agonist (R)-Zinc-3573 | Descriptor: | (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L. | Deposit date: | 2021-09-18 | Release date: | 2021-11-17 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.58 Å) | Cite: | Structure, function and pharmacology of human itch GPCRs. Nature, 600, 2021
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7S8L
| CryoEM structure of Gq-coupled MRGPRX2 with peptide agonist Cortistatin-14 | Descriptor: | Cortistatin 14, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L. | Deposit date: | 2021-09-18 | Release date: | 2021-11-17 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.45 Å) | Cite: | Structure, function and pharmacology of human itch GPCRs. Nature, 600, 2021
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7S8P
| CryoEM structure of Gq-coupled MRGPRX4 with small molecule agonist MS47134 | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L. | Deposit date: | 2021-09-18 | Release date: | 2021-11-17 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structure, function and pharmacology of human itch GPCRs. Nature, 600, 2021
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7S8M
| CryoEM structure of Gi-coupled MRGPRX2 with peptide agonist Cortistatin-14 | Descriptor: | Cortistatin 14, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L. | Deposit date: | 2021-09-18 | Release date: | 2021-11-17 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.54 Å) | Cite: | Structure, function and pharmacology of human itch GPCRs. Nature, 600, 2021
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7S8N
| CryoEM structure of Gq-coupled MRGPRX2 with small molecule agonist (R)-Zinc-3573 | Descriptor: | (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L. | Deposit date: | 2021-09-18 | Release date: | 2021-11-17 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure, function and pharmacology of human itch GPCRs. Nature, 600, 2021
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7UM7
| CryoEM structure of Go-coupled 5-HT5AR in complex with Methylergometrine | Descriptor: | (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide, 5-hydroxytryptamine receptor 5A, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhang, S, Fay, J.F, Roth, B.L. | Deposit date: | 2022-04-06 | Release date: | 2022-07-20 | Last modified: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | Inactive and active state structures template selective tools for the human 5-HT 5A receptor. Nat.Struct.Mol.Biol., 29, 2022
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7UM5
| CryoEM structure of Go-coupled 5-HT5AR in complex with 5-CT | Descriptor: | 3-(2-azanylethyl)-1H-indole-5-carboxamide, 5-hydroxytryptamine receptor 5A, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhang, S, Fay, J.F, Roth, B.L. | Deposit date: | 2022-04-06 | Release date: | 2022-07-20 | Last modified: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.73 Å) | Cite: | Inactive and active state structures template selective tools for the human 5-HT 5A receptor. Nat.Struct.Mol.Biol., 29, 2022
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7UM4
| Crystal structure of inactive 5-HT5AR in complex with AS2674723 | Descriptor: | 5-hydroxytryptamine receptor 5A, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | Authors: | Zhang, S, Roth, B.L. | Deposit date: | 2022-04-06 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Inactive and active state structures template selective tools for the human 5-HT 5A receptor. Nat.Struct.Mol.Biol., 29, 2022
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7UM6
| CryoEM structure of Go-coupled 5-HT5AR in complex with Lisuride | Descriptor: | 5-hydroxytryptamine receptor 5A, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Zhang, S, Fay, J.F, Roth, B.L. | Deposit date: | 2022-04-06 | Release date: | 2022-07-20 | Last modified: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Inactive and active state structures template selective tools for the human 5-HT 5A receptor. Nat.Struct.Mol.Biol., 29, 2022
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5SQS
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5SQR
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5SQT
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers | Descriptor: | (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid, (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQY
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer | Descriptor: | (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQV
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