6W7F
 
 | | Structure of EED bound to inhibitor 5285 | | Descriptor: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
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5VPN
 | | E. coli Quinol fumarate reductase FrdA E245Q mutation | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Starbird, C.A, Maklashina, E, Sharma, P, Qualls-Histed, S, Cecchini, G, Iverson, T.M. | | Deposit date: | 2017-05-05 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.2232 Å) | | Cite: | Structural and biochemical analyses reveal insights into covalent flavinylation of the Escherichia coli Complex II homolog quinol:fumarate reductase.
J. Biol. Chem., 292, 2017
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6W7V
 | | Structure of rabbit actin in complex with truncated analog of Mycalolide B | | Descriptor: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Allingham, J.S, Deng, X, Trofimova, D. | | Deposit date: | 2020-03-19 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix.
J.Am.Chem.Soc., 143, 2021
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7MS5
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-(4-(3,4-difluoro-phenyl)-piperidin-1-ylsulfonyl)-phenyl)-4-oxo-butanoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid, CALCIUM ION, ... | | Authors: | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021
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7MS6
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (2-fluoro-4-((4-phenylpiperidin-1-yl)sulfonyl)benzoyl)glycine | | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine, SULFATE ION, ... | | Authors: | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021
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5IRQ
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5VJ3
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7MTX
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P176 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine, ... | | Authors: | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-05-13 | | Release date: | 2021-06-09 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with IMP and the inhibitor P176
To Be Published
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5VJQ
 | | Complex between HyHEL10 Fab fragment heavy chain mutant (I29F, S52T, Y53F) and Pekin duck egg lysozyme isoform I (DEL-I) | | Descriptor: | CHLORIDE ION, GLYCEROL, HyHEL10 heavy chain Fab fragment carrying three mutations; I29F, ... | | Authors: | Langley, D.B, Christ, D. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Germinal center antibody mutation trajectories are determined by rapid self/foreign discrimination.
Science, 360, 2018
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7MYS
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7MSU
 | | Crystal structure of an archaeal CNNM, MtCorB, CBS-pair domain in complex with Mg2+-ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Hemolysin, ... | | Authors: | Chen, Y.S, Gehring, K. | | Deposit date: | 2021-05-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of an archaeal CorB magnesium transporter.
Nat Commun, 12, 2021
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7MG5
 | | Concanavalin A bound to a DNA glycoconjugate, Man-ATAT | | Descriptor: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione, CALCIUM ION, Concanavalin-A, ... | | Authors: | Partridge, B.E, Winegar, P.H, Mirkin, C.A. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Redefining Protein Interfaces within Protein Single Crystals with DNA.
J.Am.Chem.Soc., 143, 2021
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5VMP
 | | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | | Descriptor: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2017-04-28 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.
ACS Med Chem Lett, 8, 2017
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5VN0
 | | Water-forming NADH oxidase from Lactobacillus brevis (LbNOX) bound to NADH. | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cracan, V, Grabarek, Z. | | Deposit date: | 2017-04-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | A genetically encoded tool for manipulation of NADP(+)/NADPH in living cells.
Nat. Chem. Biol., 13, 2017
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7MG7
 | | Concanavalin A bound to a DNA glycoconjugate, Man-GTAC | | Descriptor: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione, CALCIUM ION, Concanavalin-A, ... | | Authors: | Partridge, B.E, Winegar, P.H, Mirkin, C.A. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Redefining Protein Interfaces within Protein Single Crystals with DNA.
J.Am.Chem.Soc., 143, 2021
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7MG8
 | | Concanavalin A bound to a DNA glycoconjugate, Man-CGCG | | Descriptor: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione, CALCIUM ION, Concanavalin-A, ... | | Authors: | Partridge, B.E, Winegar, P.H, Mirkin, C.A. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Redefining Protein Interfaces within Protein Single Crystals with DNA.
J.Am.Chem.Soc., 143, 2021
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7MGB
 | | Concanavalin A bound to a DNA glycoconjugate, A(Man-T)AT | | Descriptor: | CALCIUM ION, Concanavalin-A, MANGANESE (II) ION, ... | | Authors: | Partridge, B.E, Winegar, P.H, Mirkin, C.A. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Redefining Protein Interfaces within Protein Single Crystals with DNA.
J.Am.Chem.Soc., 143, 2021
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6VKD
 | | Crystal Structure of Inhibitor JNJ-36689282 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, Prefusion RSV F (DS-Cav1), ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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6W3O
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with 4-methylisoleucine | | Descriptor: | 4-methylisoleucine, CHLORIDE ION, Methyl-accepting chemotaxis protein, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6VS6
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6VL0
 | | Crystal Structure of the N-prenyltransferase DabA in Complex with GSPP and Mn2+ | | Descriptor: | DabA, GERANYL S-THIOLODIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Chekan, J.R, Noel, J.P, Moore, B.S. | | Deposit date: | 2020-01-22 | | Release date: | 2020-04-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Algal neurotoxin biosynthesis repurposes the terpene cyclase structural fold into anN-prenyltransferase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6VTJ
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6VUR
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366 | | Descriptor: | 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6VV3
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1358 | | Descriptor: | 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6VMX
 | | Structure of HD14 TCR in complex with HLA-B7 presenting an EBV epitope | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Farenc, C, Rossjohn, J, Gras, S. | | Deposit date: | 2020-01-28 | | Release date: | 2020-07-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A Shared TCR Bias toward an Immunogenic EBV Epitope Dominates in HLA-B*07:02-Expressing Individuals.
J Immunol., 205, 2020
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