4HZC
 
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6LW8
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | (4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine, DNA ligase A, GLYCEROL, ... | | Authors: | Ramachandran, R, Afsar, M, Shukla, A. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A.
J.Struct.Biol., 213, 2021
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6ZRT
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
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6KDU
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity.
Acta Crystallogr D Struct Biol, 77, 2021
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6ZRU
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
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7EWO
 | | Crystal Structure of D67A, E68P double mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae | | Descriptor: | Cysteine synthase | | Authors: | Rahisuddin, R, Ekka, M.K, Singh, A.K, Saini, N, Patel, M, Kumar, N, Kumaran, S. | | Deposit date: | 2021-05-25 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of D67A, E68P double mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae
To Be Published
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5LQ3
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6N6P
 | | Crystal structure of [FeFe]-hydrogenase in the presence of 7 mM Sodium dithionite | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Zadvornyy, O.A, Keable, S.M, Peters, J.W. | | Deposit date: | 2018-11-26 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.
J.Am.Chem.Soc., 142, 2020
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6NAC
 | | Crystal structure of [FeFe]-hydrogenase I (CpI) solved with single pulse free electron laser data | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Cohen, A.E, Davidson, C.M, Zadvornyy, O.A, Keable, S.M, Lyubimov, A.Y, Song, J, McPhillips, S.E, Soltis, S.M, Peters, J.W. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.
J.Am.Chem.Soc., 142, 2020
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6N59
 | | 1.0 Angstrom crystal structure of [FeFe]-hydrogenase | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Zadvornyy, O.A, Keable, S.M, Artz, J.H, Peters, J.W. | | Deposit date: | 2018-11-21 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.
J.Am.Chem.Soc., 142, 2020
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7T99
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5T0O
 | | Crystal Structure of a membrane protein | | Descriptor: | CmeB | | Authors: | Su, C.-C, Yu, E.W. | | Deposit date: | 2016-08-16 | | Release date: | 2017-09-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structures and transport dynamics of a Campylobacter jejuni multidrug efflux pump.
Nat Commun, 8, 2017
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7T97
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7T98
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8D1Y
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8D1P
 | | Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 7-Deaza-2'-C-methyladenosine | | Descriptor: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D24
 | | Crystal structure of Plasmodium falciparum GRP78-NBD in complex with VER155008 | | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D20
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8D1S
 | | Crystal structure of Plasmodium falciparum GRP78 in complex with Toyocamycin | | Descriptor: | 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D1Q
 | | Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 8-Aminoadenosine | | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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8D22
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8DL9
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8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | Deposit date: | 2022-07-07 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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8DMD
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4MT1
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