4S1A
 
 | | Crystal structure of a hypothetical protein Cthe_0052 from Ruminiclostridium thermocellum ATCC 27405 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRATE ANION, TETRAETHYLENE GLYCOL, ... | | Authors: | Filippova, E.V, Wawrzak, Z, Minasov, G, Kiryukhina, O, Endres, M, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-01-09 | | Release date: | 2015-01-28 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of a hypothetical protein Cthe_0052 from Ruminiclostridium thermocellum ATCC27405
To be Published
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5EK0
 | | Human Nav1.7-VSD4-NavAb in complex with GX-936. | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide, Chimera of bacterial Ion transport protein and human Sodium channel protein type 9 subunit alpha | | Authors: | Ahuja, S, Mukund, S, Starovasnik, M.A, Koth, C.M, Payandeh, J. | | Deposit date: | 2015-11-03 | | Release date: | 2015-12-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist.
Science, 350, 2015
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6M06
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | Descriptor: | (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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4S29
 | | Crystal structure of Arabidopsis thaliana ThiC with bound imidazole ribonucleotide and Fe | | Descriptor: | 1,4-BUTANEDIOL, 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole, FE (II) ION, ... | | Authors: | Fenwick, M.K, Mehta, A.P, Zhang, Y, Abdelwahed, S, Begley, T.P, Ealick, S.E. | | Deposit date: | 2015-01-19 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.382 Å) | | Cite: | Non-canonical active site architecture of the radical SAM thiamin pyrimidine synthase.
Nat Commun, 6
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6G7H
 | | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: resting state structure | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | | Deposit date: | 2018-04-06 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser.
Science, 361, 2018
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6PQB
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6M25
 | | Sirohydrochlorin nickelochelatase CfbA in P41 space group | | Descriptor: | Sirohydrochlorin cobaltochelatase | | Authors: | Fujishiro, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The nickel-sirohydrochlorin formation mechanism of the ancestral class II chelatase CfbA in coenzyme F430 biosynthesis.
Chem Sci, 12, 2021
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6M27
 | | Sirohydrochlorin nickelochelatase CfbA in complex with Ni2+ | | Descriptor: | NICKEL (II) ION, Sirohydrochlorin cobaltochelatase | | Authors: | Fujishiro, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The nickel-sirohydrochlorin formation mechanism of the ancestral class II chelatase CfbA in coenzyme F430 biosynthesis.
Chem Sci, 12, 2021
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8T2L
 | | Crystal structure of LC3A in complex with the LIR of NSs4 | | Descriptor: | Non-structural protein S,Microtubule-associated proteins 1A/1B light chain 3A chimera | | Authors: | Ali, M.G.H, Wahba, H.M, Cyr, N, Omichinski, J.G. | | Deposit date: | 2023-06-06 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | An LIR motif in the Rift Valley fever virus NSs protein is critical for the interaction with LC3 family members and inhibition of autophagy.
Plos Pathog., 20, 2024
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6POI
 | | Crystal Structure of EcDsbA in complex phenyl ether 25 | | Descriptor: | (6-phenoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-04 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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6POQ
 | | Crystal Structure of EcDsbA in complex with anisidine 16 | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-04 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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6FOW
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6PRD
 | | S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | | Descriptor: | 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Bourne, C.R, Thomas, L.M. | | Deposit date: | 2019-07-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase.
Eur.J.Med.Chem., 200, 2020
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6FRA
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5ENM
 | | Compound 10 | | Descriptor: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Lewis, H.A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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5EO1
 | | Crystal Structure of HLA-B0702-RL9 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-7 alpha chain, ... | | Authors: | Josephs, T.M, Gras, S, Rossjohn, J. | | Deposit date: | 2015-11-10 | | Release date: | 2016-02-24 | | Last modified: | 2016-04-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1-Specific CD8 T Cells Exhibit Limited Cross-Reactivity during Acute Infection.
J Immunol., 196, 2016
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6MBT
 | | Crystal structure of wild-type KRAS bound to GDP and Mg (Space group C2) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Dharmaiah, S, Tran, T.H, Yan, W, Simanshu, D.K. | | Deposit date: | 2018-08-30 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation.
Sci Rep, 9, 2019
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6GBO
 | | Crystal Structure of the oligomerization domain of Vp35 from Ebola virus | | Descriptor: | Polymerase cofactor VP35 | | Authors: | Zinzula, L, Nagy, I, Orsini, M, Weyher-Stingl, E, Baumeister, W, Bracher, A. | | Deposit date: | 2018-04-16 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of Ebola and Reston Virus VP35 Oligomerization Domains and Comparative Biophysical Characterization in All Ebolavirus Species.
Structure, 27, 2019
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5EO0
 | | Crystal Structure of HLA-B0702-RFL9 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-7 alpha chain, ... | | Authors: | Josephs, T.M, Gras, S, Rossjohn, J. | | Deposit date: | 2015-11-10 | | Release date: | 2016-02-24 | | Last modified: | 2016-04-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | HIV-1-Specific CD8 T Cells Exhibit Limited Cross-Reactivity during Acute Infection.
J Immunol., 196, 2016
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6PRA
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8VQC
 | | Structure of the voltage-gated sodium channel NavPas from American Cockroach Periplaneta Americana in complex with scorpion alpha-toxin LqhaIT | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-insect toxin LqhaIT, ... | | Authors: | Phulera, S, Khoshouei, M, Whicher, J, Weihofen, W.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Scorpion alpha-toxin Lqh alpha IT specifically interacts with a glycan at the pore domain of voltage-gated sodium channels.
Structure, 2024
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6PR7
 | | S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H) | | Descriptor: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Bourne, C.R, Thomas, L.M. | | Deposit date: | 2019-07-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase.
Eur.J.Med.Chem., 200, 2020
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6PR9
 | | S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H) | | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Bourne, C.R, Thomas, L.M. | | Deposit date: | 2019-07-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase.
Eur.J.Med.Chem., 200, 2020
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5EQC
 | | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-12 | | Release date: | 2016-02-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site
To Be Published
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7Z3R
 | | Crystal structure of the mouse leptin:LepR-IgCRH2 complex to 2.95 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Leptin, Leptin receptor | | Authors: | Verstraete, K, Verschueren, K, Savvides, S.N, Tsirigotaki, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.951 Å) | | Cite: | Mechanism of receptor assembly via the pleiotropic adipokine Leptin.
Nat.Struct.Mol.Biol., 30, 2023
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