9MZA
 
 | | Chemically Hijacked BCL6-TCIP3-p300 Complex | | Descriptor: | 1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, B-cell lymphoma 6 protein, Histone acetyltransferase p300 | | Authors: | Hinshaw, S.M, Gray, N.S, Nix, M.N, Gourisankar, S, Martinez, M, Crabtree, G.R. | | Deposit date: | 2025-01-22 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Bivalent Molecular Glue Linking Lysine Acetyltransferases to Oncogene-induced Cell Death.
Biorxiv, 2025
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5LKC
 | | Protruding domain of GII.17 norovirus Kawasaki308 in complex with HBGA type A (triglycan) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Major capsid protein, ... | | Authors: | Singh, B.K, Morozov, V, Hansman, G.S. | | Deposit date: | 2016-07-22 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Human norovirus inhibition by a human milk oligosaccharide.
Virology, 508, 2017
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7AKR
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5BX5
 | | Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Hua, Y, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R. | | Deposit date: | 2015-06-08 | | Release date: | 2016-05-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2)
Acs Chem.Biol., 11, 2016
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9FYV
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9FYU
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9FY9
 | | Cryo-EM structure of the type 1 chaperone-usher pilus FimD-tip complex (FimDHGFC) - Conformer 1 | | Descriptor: | Chaperone protein FimC, Outer membrane usher protein FimD, Protein FimF, ... | | Authors: | Bachmann, P, Afanasyev, P, Boehringer, D, Glockshuber, R. | | Deposit date: | 2024-07-03 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of the type 1 chaperone-usher pilus FimD-tip complex (FimDHGFC) - Conformer 1
To Be Published
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6I5I
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound 12h | | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine, Dual specificity protein kinase CLK1 | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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5YJI
 | | Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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6C1K
 | | HypoPP mutant with ligand1 | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GUANIDINE, Ion transport protein, ... | | Authors: | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | Deposit date: | 2018-01-04 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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6RFF
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-14 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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8EGY
 | | Engineered holo tyrosine synthase (TmTyrS1) derived from T. maritima TrpB | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Porter, N.J, Almhjell, P.J, Arnold, F.H. | | Deposit date: | 2022-09-13 | | Release date: | 2023-10-04 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The beta-subunit of tryptophan synthase is a latent tyrosine synthase.
Nat.Chem.Biol., 20, 2024
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8TGD
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha | | Descriptor: | 1,2-ETHANEDIOL, N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, ... | | Authors: | Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-12 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.928 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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5LZ5
 | | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | | Authors: | Woolford, A.J.A, Day, P.J. | | Deposit date: | 2016-09-29 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
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6FD1
 | | 7-FE FERREDOXIN FROM AZOTOBACTER VINELANDII LOW TEMPERATURE, 1.35 A | | Descriptor: | 7-FE FERREDOXIN I (FD1), FE3-S4 CLUSTER, IRON/SULFUR CLUSTER | | Authors: | Stout, C.D, Stura, E.A, Mcree, D.E. | | Deposit date: | 1997-09-17 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of Azotobacter vinelandii 7Fe ferredoxin at 1.35 A resolution and determination of the [Fe-S] bonds with 0.01 A accuracy.
J.Mol.Biol., 278, 1998
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6BEV
 | | Human Single Domain Sulfurtranferase TSTD1 | | Descriptor: | Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1 | | Authors: | Motl, N, Akey, D.L, Smith, J.L, Banerjee, R. | | Deposit date: | 2017-10-25 | | Release date: | 2018-01-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.043 Å) | | Cite: | Thiosulfate sulfurtransferase-like domain-containing 1 protein interacts with thioredoxin.
J. Biol. Chem., 293, 2018
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2UY5
 | | ScCTS1_kinetin crystal structure | | Descriptor: | ENDOCHITINASE, N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE | | Authors: | Hurtado-Guerrero, R, van Aalten, D.M.F. | | Deposit date: | 2007-04-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
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5FWD
 | | Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with CP2 | | Descriptor: | 1,2-ETHANEDIOL, 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine, CALCIUM ION, ... | | Authors: | Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-02-12 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies of Protein Arginine Methyltransferase 2 Reveal its Interactions with Potential Substrates and Inhibitors.
FEBS J., 284, 2017
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1RPC
 | | SOLUTION STRUCTURE OF RP 71955, A NEW 21 AMINO ACID TRICYCLIC PEPTIDE ACTIVE AGAINST HIV-1 VIRUS | | Descriptor: | Tricyclic peptide RP 71955 | | Authors: | Frechet, D, Guitton, J.D, Herman, F, Faucher, D, Helynck, G, Monegier Du Sorbier, B, Ridoux, J.P, James-Surcouf, E, Vuilhorgne, M. | | Deposit date: | 1993-08-31 | | Release date: | 1994-01-31 | | Last modified: | 2024-11-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of RP 71955, a new 21 amino acid tricyclic peptide active against HIV-1 virus.
Biochemistry, 33, 1994
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8PX8
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8PXA
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7CJ9
 | | Crystal structure of N-terminal His-tagged D-allulose 3-epimerase from Methylomonas sp. with additional C-terminal residues | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, D-fructose, ... | | Authors: | Yoshida, H, Yoshihara, A, Kamitori, S. | | Deposit date: | 2020-07-09 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of a novel homodimeric l-ribulose 3-epimerase from Methylomonus sp.
Febs Open Bio, 11, 2021
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7QZX
 | | Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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6FY5
 | | Crystal structure of the macro domain of human macroh2a2 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Core histone macro-H2A.2 | | Authors: | Hothorn, M. | | Deposit date: | 2018-03-10 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | MacroH2A histone variants limit chromatin plasticity through two distinct mechanisms.
EMBO Rep., 19, 2018
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7R1X
 | | human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-03 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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