9EUR
 
 | | Mpro WT from SARS-CoV-2 with 298Q mutation | | Descriptor: | Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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8V6T
 | | Crystal structure of EcThsB2 | | Descriptor: | BROMIDE ION, Molecular chaperone Tir | | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | | Deposit date: | 2023-12-02 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems.
Sci Adv, 10, 2024
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8UZM
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9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9ASZ
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | | Descriptor: | (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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8U0K
 | | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to DMAP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Dimethylallyl monophosphate, Isopentenyl phosphate kinase | | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | | Deposit date: | 2023-08-29 | | Release date: | 2024-02-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
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8UI6
 | | X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and Muc5AC-3,13 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycosyl transferase, MANGANESE (II) ION, ... | | Authors: | Kumar, P, Samara, N.L. | | Deposit date: | 2023-10-10 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues.
Nat Commun, 15, 2024
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8W9J
 | | Crystal structure of human CLEC12A ectodomain complexed with 50C1 Fab | | Descriptor: | Anti-human CLEC12A antibody 50C1 heavy chain, Anti-human CLEC12A antibody 50C1 light chain, C-type lectin domain family 12 member A | | Authors: | Mori, S, Nagae, M, Yamasaki, S. | | Deposit date: | 2023-09-05 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the complex of CLEC12A and an antibody that interferes with binding of diverse ligands.
Int.Immunol., 36, 2024
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8V6R
 | | Crystal structure of EcThsA in complex with ADPR | | Descriptor: | Thoeris protein ThsA Macro domain-containing protein, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | | Deposit date: | 2023-12-02 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems.
Sci Adv, 10, 2024
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8WBL
 | | Crystal structure of cis-Epoxysuccinate Hydrolases RhCESH[L] complexed with sulfate ions | | Descriptor: | Epoxide hydrolase, SULFATE ION | | Authors: | Dong, S, Xuan, J.S, Feng, Y.G, Cui, Q. | | Deposit date: | 2023-09-10 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.
J.Biol.Chem., 300, 2024
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9FWG
 | | LSD1/CoREST bound to bomedemstat | | Descriptor: | Bomedemstat FAD adduct, Lysine-specific histone demethylase 1A, REST corepressor 1 | | Authors: | Speranzini, V, Mattevi, A. | | Deposit date: | 2024-06-30 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Characterization of structural, biochemical, pharmacokinetic, and pharmacodynamic properties of the LSD1 inhibitor bomedemstat in preclinical models.
Prostate, 84, 2024
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8XOV
 | | The Crystal Structure of N-terminal kinase domain of human RSK-1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Ribosomal protein S6 kinase alpha-1 | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Zhang, B. | | Deposit date: | 2024-01-02 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Crystal Structure of N-terminal kinase domain of human RSK-1 from Biortus.
To Be Published
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8X0J
 | | old yellow enzymes-Q102A/Y169F/R215A/R308A | | Descriptor: | NADPH dehydrogenase, PHOSPHATE ION | | Authors: | Lei, W, Wei, S. | | Deposit date: | 2023-11-04 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Unlocking the function promiscuity of old yellow enzyme to catalyze asymmetric Morita-Baylis-Hillman reaction
To Be Published
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9C0O
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8WBM
 | | Crystal structure of cis-Epoxysuccinate Hydrolases RhCESH[L] mutant D193A complexed with sulfate ions | | Descriptor: | Epoxide hydrolase, SULFATE ION | | Authors: | Dong, S, Xuan, J.S, Feng, Y.G, Cui, Q. | | Deposit date: | 2023-09-10 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.
J.Biol.Chem., 300, 2024
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8V9H
 | | GES-5-NA-1-157 complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2023-12-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Restricted Rotational Flexibility of the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the GES-5 Carbapenemase.
Acs Infect Dis., 10, 2024
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9AT5
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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8V2Y
 | | Room temperature X-ray Crystal Structure of FMN-bound long-chain flavodoxin from Rhodopseudomonas palustris | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin | | Authors: | Ansari, A, Khan, S.A, Miller, A.F. | | Deposit date: | 2023-11-24 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structure, dynamics, and redox reactivity of an all-purpose flavodoxin.
J.Biol.Chem., 300, 2024
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8ZH5
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8VRR
 | | 4H11-scFv antibody | | Descriptor: | 4H11 scFv chain | | Authors: | Lee, K, Perry, K, Yeku, O.O, Spriggs, D.R. | | Deposit date: | 2024-01-22 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structural basis for antibody recognition of the proximal MUC16 ectodomain.
J Ovarian Res, 17, 2024
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8V14
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8XQK
 | | The Crystal Structure of Apaf from Biortus. | | Descriptor: | Apoptotic protease-activating factor 1, PHOSPHATE ION | | Authors: | Wang, F, Cheng, W, Lv, Z, Ju, C, Ni, C. | | Deposit date: | 2024-01-05 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The Crystal Structure of Apaf from Biortus.
To Be Published
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8UZI
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8UZO
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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