2GV1
 
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6NT2
 | | type 1 PRMT in complex with the inhibitor GSK3368715 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine, ... | | Authors: | Concha, N.O. | | Deposit date: | 2019-01-28 | | Release date: | 2019-07-10 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Anti-tumor Activity of the Type I PRMT Inhibitor, GSK3368715, Synergizes with PRMT5 Inhibition through MTAP Loss.
Cancer Cell, 36, 2019
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6HRX
 | | EthR2 in complex with compound 2 (BDM72201) | | Descriptor: | 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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4ZQ0
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6HS0
 | | EthR2 in complex with compound 5 (BDM71847) | | Descriptor: | 1-[(3-chlorophenyl)methyl]piperazine, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6ELP
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6U2D
 | | PmtCD peptide exporter basket domain | | Descriptor: | ABC transporter ATP-binding protein, IODIDE ION, SULFATE ION | | Authors: | Zeytuni, N, Strynadka, N.C.J. | | Deposit date: | 2019-08-19 | | Release date: | 2020-10-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural insight into the Staphylococcus aureus ATP-driven exporter of virulent peptide toxins
Sci Adv, 6, 2020
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6ELN
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6EY9
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8PUO
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6EY8
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2017-11-11 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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7AOP
 | | Structure of NUDT15 in complex with inhibitor TH8321 | | Descriptor: | 2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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7AOM
 | | Structure of NUDT15 in complex with Ganciclovir triphosphate | | Descriptor: | Ganciclovir triphosphate, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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6EYA
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6EYB
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6F1N
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-11-22 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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7UO4
 | | SARS-CoV-2 replication-transcription complex bound to Remdesivir triphosphate, in a pre-catalytic state | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UOB
 | | SARS-CoV-2 replication-transcription complex bound to GTP, in a pre-catalytic state | | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UO9
 | | SARS-CoV-2 replication-transcription complex bound to UTP, in a pre-catalytic state | | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UO7
 | | SARS-CoV-2 replication-transcription complex bound to ATP, in a pre-catalytic state | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Non-structural protein 7, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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7UOE
 | | SARS-CoV-2 replication-transcription complex bound to CTP, in a pre-catalytic state | | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-30 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase.
Nature, 614, 2023
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5EIB
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6ELO
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6EI5
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