7YG0
 
 | | Cryo-EM structure of human sodium-chloride cotransporter | | Descriptor: | Solute carrier family 12 member 3 | | Authors: | Nan, J, Yang, X.M, Shan, Z.Y, Yuan, Y.F, Zhang, Y.Q. | | Deposit date: | 2022-07-09 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | Cryo-EM structure of the human sodium-chloride cotransporter NCC.
Sci Adv, 8, 2022
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5TEU
 | | Brucella periplasmic binding protein YehZ | | Descriptor: | ACETATE ION, L(+)-TARTARIC ACID, SULFATE ION, ... | | Authors: | Herrou, J, Crosson, S. | | Deposit date: | 2016-09-22 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Conserved ABC Transport System Regulated by the General Stress Response Pathways of Alpha- and Gammaproteobacteria.
J. Bacteriol., 199, 2017
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5TFD
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with CTP | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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7YKE
 | | Crystal structure of chondroitin ABC lyase I in complex with chondroitin disaccharide 4,6-sulfate | | Descriptor: | 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose, Chondroitin sulfate ABC endolyase, MAGNESIUM ION | | Authors: | Takashima, M, Watanabe, I, Miyanaga, A, Eguchi, T. | | Deposit date: | 2022-07-22 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Biochemical and crystallographic assessments of the effect of 4,6-O-disulfated disaccharide moieties in chondroitin sulfate E on chondroitinase ABC I activity.
Febs J., 290, 2023
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7Y5H
 | | Cryo-EM structure of a eukaryotic ZnT8 at a low pH | | Descriptor: | ZINC ION, Zinc transporter 8 | | Authors: | Zhang, S, Fu, C, Luo, Y, Sun, Z, Su, Z, Zhou, X. | | Deposit date: | 2022-06-17 | | Release date: | 2022-12-14 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Cryo-EM structure of a eukaryotic zinc transporter at a low pH suggests its Zn 2+ -releasing mechanism.
J.Struct.Biol., 215, 2022
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7MSD
 | | Structure of EED bound to EEDi-6068 | | Descriptor: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MSB
 | | Structure of EED bound to EEDi-4259 | | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MK1
 | | Structure of a protein-modified aptamer complex | | Descriptor: | Antiviral innate immune response receptor RIG-I, DNA (41-MER), MAGNESIUM ION, ... | | Authors: | Ren, X, Pyle, A.M. | | Deposit date: | 2021-04-21 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Evolving A RIG-I Antagonist: A Modified DNA Aptamer Mimics Viral RNA.
J.Mol.Biol., 433, 2021
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5TFB
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 7-methyl-GTP | | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TFA
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dUTP | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DEOXYURIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TFI
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dGTP | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-25 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TFG
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 5-methyl-UTP | | Descriptor: | 5-Methyluridine triphosphate, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-25 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5WQU
 | | Crystal structure of Sweet Potato Beta-Amylase complexed with Maltotetraose | | Descriptor: | Beta-amylase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Vajravijayan, S, Sergei, P, Nandhagopal, N, Gunasekaran, K. | | Deposit date: | 2016-11-28 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structural insights on starch hydrolysis by plant beta-amylase and its evolutionary relationship with bacterial enzymes
Int. J. Biol. Macromol., 113, 2018
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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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5W7Q
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7LCR
 | | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | | Deposit date: | 2021-01-11 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
Eur.J.Med.Chem., 222, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7LXC
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5WF5
 | | Agonist bound human A2a adenosine receptor with D52N mutation at 2.60 A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide, Human A2a adenosine receptor T4L chimera | | Authors: | White, K.L, Eddy, M.T, Gao, Z, Han, G.W, Hanson, M.A, Lian, T, Deary, A, Patel, N, Jacobson, K.A, Katritch, V, Stevens, R.C. | | Deposit date: | 2017-07-11 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling.
Structure, 26, 2018
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5WPM
 | | KRas G12V, bound to GppNHp and miniprotein 225-11(A30R) | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Lee, S.-J, Shim, S.Y, McGee, J.H, Verdine, G.L. | | Deposit date: | 2017-08-05 | | Release date: | 2018-01-03 | | Last modified: | 2018-03-14 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exceptionally high-affinity Ras binders that remodel its effector domain.
J. Biol. Chem., 293, 2018
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7MFI
 | | Bovine sigma-2 receptor bound to cholesterol | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHOLESTEROL, ... | | Authors: | Alon, A, Kruse, A.C. | | Deposit date: | 2021-04-09 | | Release date: | 2021-12-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery.
Nature, 600, 2021
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5WBQ
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... | | Authors: | Pandit, J. | | Deposit date: | 2017-06-29 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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5WDL
 | | A processive dipeptidyl aminopeptidase secreted from an established commensal bacterium P. distasonis | | Descriptor: | Aminopeptidase C, N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide, POTASSIUM ION | | Authors: | Wolan, D.W, Xu, J.H, Solania, A, Chatterjee, S, Jiang, Z, ODonoghue, A.J. | | Deposit date: | 2017-07-05 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.625 Å) | | Cite: | A Commensal Dipeptidyl Aminopeptidase with Specificity for N-Terminal Glycine Degrades Human-Produced Antimicrobial Peptides in Vitro.
Acs Chem.Biol., 13, 2018
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7M4M
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