6PPY
 
 | | Crystal structure of NeuNAc oxime complexed with NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis | | Descriptor: | (2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name), N-acetylneuraminate synthase | | Authors: | Rosanally, A.Z, Junop, M.J, Berti, P.J. | | Deposit date: | 2019-07-08 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | NeuNAc Oxime: A Slow-Binding and Effectively Irreversible Inhibitor of the Sialic Acid Synthase NeuB.
Biochemistry, 58, 2019
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8CQH
 | | Ntaya virus methyltransferase in complex with GTP and SAH | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Genome polyprotein, MAGNESIUM ION, ... | | Authors: | Boura, E, Krejcova, K. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-13 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional insights in flavivirus NS5 proteins gained by the structure of Ntaya virus polymerase and methyltransferase.
Structure, 32, 2024
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7UTI
 | | ALTERNATIVE MODELING OF TROPOMYOSIN IN HUMAN CARDIAC THIN FILAMENT IN THE CALCIUM BOUND STATE | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Rynkiewicz, M.J, Pavadai, E, Lehman, W. | | Deposit date: | 2022-04-27 | | Release date: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Protein-Protein Docking Reveals Dynamic Interactions of Tropomyosin on Actin Filaments.
Biophys J, 119, 2020
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8SID
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6YES
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7UZW
 | | Staphylococcus epidermidis RP62a CRISPR effector subcomplex | | Descriptor: | CRISPR system Cms endoribonuclease Csm3, CRISPR system Cms protein Csm4, CRISPR system single-strand-specific deoxyribonuclease Cas10/Csm1 (subtype III-A), ... | | Authors: | Smith, E.M, Ferrell, S.H, Tokars, V.L, Mondragon, A. | | Deposit date: | 2022-05-09 | | Release date: | 2022-07-06 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Structures of an active type III-A CRISPR effector complex.
Structure, 30, 2022
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5KRL
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-07-07 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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7UZX
 | | Staphylococcus epidermidis RP62a CRISPR effector subcomplex with non-self target RNA bound | | Descriptor: | CRISPR non-self RNA target, CRISPR system Cms endoribonuclease Csm3, CRISPR system Cms protein Csm4, ... | | Authors: | Smith, E.M, Ferrell, S.H, Tokars, V.L, Mondragon, A. | | Deposit date: | 2022-05-09 | | Release date: | 2022-07-06 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | Structures of an active type III-A CRISPR effector complex.
Structure, 30, 2022
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5KS2
 | | RAWV_CTD (Helix form) of 16S/23S 2'-O-methyltransferase TlyA | | Descriptor: | 16S/23S rRNA (cytidine-2'-O)-methyltransferase TlyA, CHLORIDE ION | | Authors: | Kuiper, E.G, Conn, G.L. | | Deposit date: | 2016-07-07 | | Release date: | 2017-01-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | A Novel Motif for S-Adenosyl-l-methionine Binding by the Ribosomal RNA Methyltransferase TlyA from Mycobacterium tuberculosis.
J. Biol. Chem., 292, 2017
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8SI9
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7UE6
 | | PANK3 complex structure with compound PZ-3802 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, ACETATE ION, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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7UEQ
 | | PANK3 complex structure with compound PZ-4061 | | Descriptor: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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7UET
 | | PANK3 complex structure with compound PZ-4140 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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7UEY
 | | PANK3 complex structure with compound PZ-4128 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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8CPD
 | | Cryo-EM structure of CRaf dimer with 14:3:3 | | Descriptor: | 14-3-3 protein zeta isoform X1, RAF proto-oncogene serine/threonine-protein kinase | | Authors: | Dedden, D, Graedler, U, Schwarz, D, Thomsen, M, Leuthner, B, Schneider, E, Nitsche, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Cryo-EM Structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 Complexes.
J.Mol.Biol., 436, 2024
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6T0F
 | | Crystal structure of CYP124 in complex with cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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4X4H
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5LZG
 | | Cholera toxin El Tor B-pentamer in complex with inhibitor PC262 | | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Heggelund, J.E, Martinsen, T, Krengel, U. | | Deposit date: | 2016-09-29 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics.
Sci Rep, 7, 2017
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8CB7
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8SCX
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8CBG
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8CB5
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8CBP
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7RSP
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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