6XLO
 
 | | Crystal structure of bRaf in complex with inhibitor | | Descriptor: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | | Authors: | Yin, J, Eigenbrot, C, Wang, W. | | Deposit date: | 2020-06-28 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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5NX3
 | | Combinatorial Engineering of Proteolytically Resistant APPI Variants that Selectively Inhibit Human Kallikrein 6 for Cancer Therapy | | Descriptor: | Amyloid-beta A4 protein, Kallikrein-6 | | Authors: | Shahar, A, Sananes, A, Radisky, E.S, Papo, N. | | Deposit date: | 2017-05-09 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.296 Å) | | Cite: | A potent, proteolysis-resistant inhibitor of kallikrein-related peptidase 6 (KLK6) for cancer therapy, developed by combinatorial engineering.
J.Biol.Chem., 293, 2018
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6RVB
 | | NADH-dependent Coenzyme A Disulfide Reductase soaked with NADH | | Descriptor: | COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, NADH oxidase, ... | | Authors: | Koepke, J, Preu, J. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Characterization and X-ray structure of the NADH-dependent coenzyme A disulfide reductase from Thermus thermophilus.
Biochim Biophys Acta Bioenerg, 1860, 2019
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8B9P
 | | ACE2 in complex with bicyclic peptide inhibitor | | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | | Deposit date: | 2022-10-06 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
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5VED
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5K61
 | | Crystal structure of N-terminal amidase with Gln-Gly peptide | | Descriptor: | GLUTAMINE, Nta1p | | Authors: | Kim, M.K, Oh, S.-J, Lee, B.-G, Song, H.K. | | Deposit date: | 2016-05-24 | | Release date: | 2017-04-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural basis for dual specificity of yeast N-terminal amidase in the N-end rule pathway.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6S1E
 | | Structure of thaumatin determined at SwissFEL using native-SAD at 6.06 keV from all available diffraction patterns | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Nass, K, Cheng, R, Vera, L, Mozzanica, A, Redford, S, Ozerov, D, Basu, S, James, D, Knopp, G, Cirelli, C, Martiel, I, Casadei, C, Weinert, T, Nogly, P, Skopintsev, P, Usov, I, Leonarski, F, Geng, T, Rappas, M, Dore, A.S, Cooke, R, Nasrollahi Shirazi, S, Dworkowski, F, Sharpe, M, Olieric, N, Steinmetz, M.O, Schertler, G, Abela, R, Patthey, L, Schmitt, B, Hennig, M, Standfuss, J, Wang, M, Milne, J.C. | | Deposit date: | 2019-06-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Advances in long-wavelength native phasing at X-ray free-electron lasers.
Iucrj, 7, 2020
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5VG9
 | | Structure of the eukaryotic intramembrane Ras methyltransferase ICMT (isoprenylcysteine carboxyl methyltransferase) without a monobody | | Descriptor: | Protein-S-isoprenylcysteine O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Long, S.B, Diver, M.M, Pedi, L, Koide, A, Koide, S. | | Deposit date: | 2017-04-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Atomic structure of the eukaryotic intramembrane RAS methyltransferase ICMT.
Nature, 553, 2018
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5VGP
 | | Fc fragment of human IgG1 antibody, from NIST mAb | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Human Fc fragment with G1F/G0F glycan, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Gallagher, D.T, Galvin, C.V, Karageorgos, I, Marino, J.P. | | Deposit date: | 2017-04-11 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Structure of the Fc fragment of the NIST reference antibody RM8671.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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5VHT
 | | E. coli chorismate mutase with orthogonal interface containing p-benzoyl phenylalanine | | Descriptor: | Chorismate Mutase | | Authors: | Koh, M, Nasertorabi, F, Han, G.W, Stevens, R.C, Shultz, P.G. | | Deposit date: | 2017-04-13 | | Release date: | 2017-05-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Generation of an Orthogonal Protein-Protein Interface with a Noncanonical Amino Acid.
J. Am. Chem. Soc., 139, 2017
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7VAE
 | | Cryo-EM structure of bovine NTCP complexed with YN69202Fab | | Descriptor: | Fab heavy chain from antibody IgG clone number YN69202, Fab light chain from antibody IgG clone number YN69202, Solute carrier family 10 (Sodium/bile acid cotransporter family), ... | | Authors: | Asami, J, Shimizu, T, Ohto, U. | | Deposit date: | 2021-08-29 | | Release date: | 2022-05-25 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Structure of the bile acid transporter and HBV receptor NTCP.
Nature, 606, 2022
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7KQP
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(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: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5K6L
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6XH5
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5VFC
 | | WDR5 bound to inhibitor MM-589 | | Descriptor: | 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2017-04-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J. Med. Chem., 60, 2017
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6J9H
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5VN8
 | | Cryo-EM model of B41 SOSIP.664 in complex with fragment antigen binding variable domain of b12 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | Authors: | Ozorowski, G, Pallesen, J, Ward, A.B, Cottrell, C.A. | | Deposit date: | 2017-04-28 | | Release date: | 2017-07-12 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Open and closed structures reveal allostery and pliability in the HIV-1 envelope spike.
Nature, 547, 2017
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7VOS
 | | High-resolution neutron and X-ray joint refined structure of high-potential iron-sulfur protein in the oxidized state | | Descriptor: | AMMONIUM ION, GLYCEROL, High-potential iron-sulfur protein, ... | | Authors: | Hanazono, Y, Hirano, Y, Takeda, K, Kusaka, K, Tamada, T, Miki, K. | | Deposit date: | 2021-10-14 | | Release date: | 2022-06-01 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (0.66 Å), X-RAY DIFFRACTION | | Cite: | Revisiting the concept of peptide bond planarity in an iron-sulfur protein by neutron structure analysis.
Sci Adv, 8, 2022
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6RIR
 | | Crystal structure of phosphorylated Rab8a in complex with the Rab-binding domain of RILPL2 | | Descriptor: | GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Waschbusch, D, Purlyte, E, Alessi, D.R, Khan, A.R. | | Deposit date: | 2019-04-25 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | Structural Basis for Rab8a Recruitment of RILPL2 via LRRK2 Phosphorylation of Switch 2.
Structure, 28, 2020
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5O6T
 | | BIRC4 RING in complex with dimeric ubiquitin variant | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, Polyubiquitin-B, ... | | Authors: | Gabrielsen, M, Buetow, L, Huang, D.T. | | Deposit date: | 2017-06-07 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A General Strategy for Discovery of Inhibitors and Activators of RING and U-box E3 Ligases with Ubiquitin Variants.
Mol. Cell, 68, 2017
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5KGW
 | | HIV1 catalytic core domain in complex with inhibitor: (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Descriptor: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Feng, L, Kobe, M, Kvaratskhelia, M. | | Deposit date: | 2016-06-13 | | Release date: | 2016-10-19 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Indole-based allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 26, 2016
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6J83
 | | Crystal structure of TleB with NMVT | | Descriptor: | Cytochrome P-450, N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fei, H, Mori, T, Abe, I. | | Deposit date: | 2019-01-18 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis.
Nat.Chem.Biol., 15, 2019
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5VD9
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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6S2Y
 | | Water-soluble Chlorophyll Protein (WSCP) from Lepidium virginicum with Chlorophyll-b | | Descriptor: | CHLOROPHYLL B, Water-soluble chlorophyll protein | | Authors: | Agostini, A, Meneghin, E, Gewehr, L, Pedron, D, Palm, D.M, Carbonera, D, Paulsen, H, Jaenicke, E, Collini, E. | | Deposit date: | 2019-06-23 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | How water-mediated hydrogen bonds affect chlorophyll a/b selectivity in Water-Soluble Chlorophyll Protein.
Sci Rep, 9, 2019
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6J8G
 | | Structure of human voltage-gated sodium channel Nav1.7 in complex with auxiliary beta subunits, huwentoxin-IV and saxitoxin (Y1755 up) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Sodium channel protein type 9 subunit alpha, ... | | Authors: | Shen, H, Liu, D, Lei, J, Yan, N. | | Deposit date: | 2019-01-19 | | Release date: | 2019-02-27 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of human Nav1.7 channel in complex with auxiliary subunits and animal toxins.
Science, 363, 2019
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