6O1V
 
 | | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | Authors: | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | | Deposit date: | 2019-02-21 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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6MFY
 | | Crystal structure of a 5-domain construct of LgrA in the substrate donation state | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Linear gramicidin synthase subunit A, PHOSPHATE ION | | Authors: | Reimer, J.M, Eivaskhani, M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
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6AUX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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6AV7
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.916 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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5K9W
 | | Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401, closed state | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2016-06-01 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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5KA7
 | | Protein Tyrosine Phosphatase 1B T178A mutant in complex with TCS401, closed state | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2016-06-01 | | Release date: | 2017-03-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.061 Å) | | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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6B4Y
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex, F39Y Mutant | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | | Authors: | Taylor, A.B. | | Deposit date: | 2017-09-27 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?
Int.J.Parasitol., 2020
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6AWO
 | | X-ray structure of the ts3 human serotonin transporter complexed with sertraline at the central site | | Descriptor: | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody FAB heavy chain, ... | | Authors: | Coleman, J.A, Gouaux, E. | | Deposit date: | 2017-09-06 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.534 Å) | | Cite: | Structural basis for recognition of diverse antidepressants by the human serotonin transporter.
Nat. Struct. Mol. Biol., 25, 2018
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6HU9
 | | III2-IV2 mitochondrial respiratory supercomplex from S. cerevisiae | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, CALCIUM ION, ... | | Authors: | Hartley, A.M, Pinotsis, N, Marechal, A. | | Deposit date: | 2018-10-05 | | Release date: | 2018-12-26 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Structure of yeast cytochrome c oxidase in a supercomplex with cytochrome bc1.
Nat. Struct. Mol. Biol., 26, 2019
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7EL7
 | | NMR solution structure of the 1:1 complex of a quadruplex-duplex hybrid MYT1L and a platinum(II) ligand L1Pt(dien) | | Descriptor: | G-quadruplex DNA MYT1L, Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) | | Authors: | Liu, L.-Y, Liu, W, Mao, Z.-W. | | Deposit date: | 2021-04-08 | | Release date: | 2021-12-15 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Spatial Matching Selectivity and Solution Structure of Organic-Metal Hybrid to Quadruplex-Duplex Hybrid.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6B50
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex, T157S Mutant | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | | Authors: | Taylor, A.B. | | Deposit date: | 2017-09-27 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?
Int.J.Parasitol., 2020
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6V1J
 | | Structure of KPC-2 bound to QPX7728 at 1.30 A | | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2019-11-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases.
J.Med.Chem., 63, 2020
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6Q2R
 | | Cryo-EM structure of RET/GFRa2/NRTN extracellular complex in the tetrameric form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha-2, ... | | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-02 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands.
Elife, 8, 2019
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6PSG
 | | Crystal Structure of Class D Beta-lactamase OXA-48 with Faropenem | | Descriptor: | (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid, CHLORIDE ION, Class D Carbapenemase OXA-48, ... | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-07-12 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis for Substrate Specificity and Carbapenemase Activity of OXA-48 Class D beta-Lactamase.
Acs Infect Dis., 6, 2020
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6SMP
 | | AntDE:AntF (holo): type II PKS acyl-carrier protein in complex with its ketosynthase bound to the hexaketide | | Descriptor: | (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide, Acyl carrier protein, Ketoacyl_synth_N domain-containing protein, ... | | Authors: | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | Deposit date: | 2019-08-22 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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5JAX
 | | PKG I's Carboyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-Br-cGMP | | Descriptor: | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, SODIUM ION, ... | | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | | Deposit date: | 2016-04-12 | | Release date: | 2017-04-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.486 Å) | | Cite: | Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
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5JGU
 | | Spin-Labeled T4 Lysozyme Construct R119V1 | | Descriptor: | CHLORIDE ION, Endolysin, PHOSPHATE ION, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.468 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
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6V1O
 | | Structure of OXA-48 bound to QPX7728 at 1.80 A | | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2019-11-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases.
J.Med.Chem., 63, 2020
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7FI1
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7F58
 | | Cryo-EM structure of THIQ-MC4R-Gs_Nb35 complex | | Descriptor: | (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Zhang, H, Chen, L, Mao, C, Shen, Q, Yang, D, Shen, D, Qin, J. | | Deposit date: | 2021-06-21 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into ligand recognition and activation of the melanocortin-4 receptor.
Cell Res., 31, 2021
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7FI0
 | | Crystal structure of Multi-functional Polysaccharide lyase Smlt1473 (WT) from Stenotrophomonas maltophilia (strain K279a) in ManA bound form at pH-5.0 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Polysaccharide lyase, SULFATE ION, ... | | Authors: | Pandey, S, Berger, B.W, Acharya, R. | | Deposit date: | 2021-07-30 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural insights into the mechanism of pH-selective substrate specificity of the polysaccharide lyase Smlt1473.
J.Biol.Chem., 297, 2021
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6JK6
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2 | | Descriptor: | 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide, Chitotriosidase-1 | | Authors: | Jiang, X, Yang, Q. | | Deposit date: | 2019-02-27 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.571 Å) | | Cite: | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
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6JKF
 | | Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-s2 | | Descriptor: | 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide, Chitinase | | Authors: | Yang, Q, Jiang, X. | | Deposit date: | 2019-02-28 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
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6V2F
 | | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | | Deposit date: | 2019-11-22 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
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