8ORV
 
 | | Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203 | | Descriptor: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, MPXVgp165 | | Authors: | Duchoslav, V, Klima, M, Boura, E. | | Deposit date: | 2023-04-17 | | Release date: | 2023-12-20 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
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8P44
 | | Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1202D | | Descriptor: | 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, MPXVgp165 | | Authors: | Duchoslav, V, Klima, M, Boura, E. | | Deposit date: | 2023-05-19 | | Release date: | 2023-12-20 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
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5LYK
 | | CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 BOUND TO CITRATE | | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, CITRATE ANION | | Authors: | Mohammed, F, Baker, A.T, Salim, M, Willcox, B.E. | | Deposit date: | 2016-09-28 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | BTN3A1 Discriminates gamma delta T Cell Phosphoantigens from Nonantigenic Small Molecules via a Conformational Sensor in Its B30.2 Domain.
ACS Chem. Biol., 12, 2017
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6HMV
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6HM8
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6HLN
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6HLT
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6HLV
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6HLW
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5LVZ
 | | Crystal structure of yeast 14-3-3 protein from Lachancea thermotolerans | | Descriptor: | KLTH0G14146p | | Authors: | Klima, M, Boura, E. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of a yeast 14-3-3 protein from Lachancea thermotolerans in the unliganded form and bound to a human lipid kinase PI4KB-derived peptide reveal high evolutionary conservation.
Acta Crystallogr.,Sect.F, 72, 2016
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5I14
 | | Truncated and mutated T4 lysozyme | | Descriptor: | NICKEL (II) ION, mutated and truncated T4 lysozyme | | Authors: | Klima, M, Boura, E. | | Deposit date: | 2016-02-05 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.745 Å) | | Cite: | Metal ions-binding T4 lysozyme as an intramolecular protein purification tag compatible with X-ray crystallography.
Protein Sci., 26, 2017
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8CEV
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO1119 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CER
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO494 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-naphthalen-1-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CEQ
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO427 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CES
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO500 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[2-(1~{H}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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8CET
 | | Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO507 | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | | Authors: | Klima, M, Silhan, J, Boura, E. | | Deposit date: | 2023-02-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Nat Commun, 14, 2023
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3E20
 | | Crystal structure of S.pombe eRF1/eRF3 complex | | Descriptor: | Eukaryotic peptide chain release factor GTP-binding subunit, Eukaryotic peptide chain release factor subunit 1 | | Authors: | Cheng, Z, Lim, M, Kong, C, Song, H. | | Deposit date: | 2008-08-05 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural insights into eRF3 and stop codon recognition by eRF1
Genes Dev., 23, 2009
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3E1Y
 | | Crystal structure of human eRF1/eRF3 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Eukaryotic peptide chain release factor GTP-binding subunit ERF3A, Eukaryotic peptide chain release factor subunit 1 | | Authors: | Cheng, Z, Lim, M, Kong, C, Song, H. | | Deposit date: | 2008-08-05 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural insights into eRF3 and stop codon recognition by eRF1
Genes Dev., 23, 2009
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1M2W
 | | Pseudomonas fluorescens mannitol 2-dehydrogenase ternary complex with NAD and D-mannitol | | Descriptor: | D-MANNITOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, mannitol dehydrogenase | | Authors: | Kavanagh, K.L, Klimacek, M, Nidetzky, B, Wilson, D.K. | | Deposit date: | 2002-06-25 | | Release date: | 2002-11-15 | | Last modified: | 2011-11-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Pseudomonas fluorescens Mannitol 2-Dehydrogenase Binary and Ternary Complexes. Specificity and Catalytic Mechanism
J.Biol.Chem., 277, 2002
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1MI3
 | | 1.8 Angstrom structure of xylose reductase from Candida tenuis in complex with NAD | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, xylose reductase | | Authors: | Kavanagh, K.L, Klimacek, M, Nidetzky, B, Wilson, D.K. | | Deposit date: | 2002-08-21 | | Release date: | 2003-08-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of xylose reductase bound to NAD+ and the basis for single and dual co-substrate specificity in family 2 aldo-keto reductases
Biochem.J., 373, 2003
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7Q3B
 | | Crystal structure of human STING in complex with 3'3'-c-(2'F,2'dA-isonucA)MP | | Descriptor: | 3'3'-c-(2'F,2'dA-isonucA)MP, Stimulator of interferon genes protein | | Authors: | Smola, M, Klima, M, Boura, E. | | Deposit date: | 2021-10-27 | | Release date: | 2022-06-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.55733919 Å) | | Cite: | Discovery of isonucleotidic CDNs as potent STING agonists with immunomodulatory potential.
Structure, 30, 2022
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7Q85
 | | Crystal structure of human STING in complex with MD1193 | | Descriptor: | 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine, Stimulator of interferon genes protein | | Authors: | Smola, M, Klima, M, Boura, E. | | Deposit date: | 2021-11-10 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.359 Å) | | Cite: | Vinylphosphonate-based cyclic dinucleotides enhance STING-mediated cancer immunotherapy.
Eur.J.Med.Chem., 259, 2023
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7OY9
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9FEH
 | | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor | | Descriptor: | Transcription factor ETV6,Guanine-N7 methyltransferase nsp14, ZINC ION, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide | | Authors: | Zilecka, E, Klima, M, Boura, E. | | Deposit date: | 2024-05-20 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure of SARS-CoV-2 MTase nsp14 with the inhibitor STM957 reveals inhibition mechanism that is shared with a poxviral MTase VP39.
J Struct Biol X, 10, 2024
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8BWU
 | | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Transcription factor ETV6,Proofreading exoribonuclease nsp14, ZINC ION | | Authors: | Konkolova, E, Klima, M, Boura, E, Jin, J, Kaniskan, H.U, Han, Y, Vedadi, M. | | Deposit date: | 2022-12-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
Digit Discov, 2024
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