6ZEX
 
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6ZF1
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6ZF2
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6ZF3
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6XOX
 | | cryo-EM of human GLP-1R bound to non-peptide agonist LY3502970 | | Descriptor: | 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one, Alpha subunit of Gs with N-terminus swapped with equivalent residues in Gi,Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas, Glucagon-like peptide 1 receptor, ... | | Authors: | Sun, B, Kobilka, B.K, Sloop, K.W, Feng, D, Kobilka, T.S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-11-18 | | Last modified: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for GLP-1 receptor activation by LY3502970, an orally active nonpeptide agonist.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6XW4
 | | Crystal structure of murine norovirus P domain in complex with Nanobody NB-5867 | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, Nanobody NB-5867 | | Authors: | Kilic, T, Sabin, C, Hansman, G. | | Deposit date: | 2020-01-23 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Nanobody-Mediated Neutralization Reveals an Achilles Heel for Norovirus.
J.Virol., 94, 2020
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6ZB4
 | | SARS CoV-2 Spike protein, Closed conformation, C1 symmetry | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Burucu, U, Schaffitzel, C, Berger, I. | | Deposit date: | 2020-06-06 | | Release date: | 2020-09-30 | | Last modified: | 2020-11-18 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein.
Science, 370, 2020
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6ZB5
 | | SARS CoV-2 Spike protein, Closed conformation, C3 symmetry | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Burucu, U, Schaffitzel, C, Berger, I. | | Deposit date: | 2020-06-07 | | Release date: | 2020-09-30 | | Last modified: | 2020-11-18 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein.
Science, 370, 2020
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6ZGP
 | | Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with inhibitor MMV12 (MMV020670) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Carnitine monooxygenase oxygenase subunit, FE (III) ION, ... | | Authors: | Quareshy, M, Shanmugam, M, Bugg, T.D.H, Cameron, A, Chen, Y. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer.
J.Biol.Chem., 296, 2020
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6ZIS
 | | Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, TETRAETHYLENE GLYCOL, ... | | Authors: | Southall, S.M. | | Deposit date: | 2020-06-26 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine.
J.Med.Chem., 63, 2020
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4I1L
 | | Structural and Biological Features of FOXP3 Dimerization Relevant to Regulatory T Cell Function | | Descriptor: | ACETATE ION, Forkhead box protein P3, MAGNESIUM ION, ... | | Authors: | Song, X.M, Greene, M.I, Zhou, Z.C. | | Deposit date: | 2012-11-21 | | Release date: | 2012-12-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and biological features of FOXP3 dimerization relevant to regulatory T cell function.
Cell Rep, 1, 2012
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4HXQ
 | | Crystal structure of human Arginase-1 complexed with inhibitor 14 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-12 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4HZE
 | | Crystal structure of human Arginase-2 complexed with inhibitor 9 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-15 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4H1M
 | | Crystal structure of PYK2 with the indole 10c | | Descriptor: | 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4JZJ
 | | Crystal Structure of Receptor-Fab Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Broughton, S.E, Parker, M.W. | | Deposit date: | 2013-04-03 | | Release date: | 2014-04-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Dual mechanism of interleukin-3 receptor blockade by an anti-cancer antibody
Cell Rep, 8, 2014
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4JPB
 | | The structure of a ternary complex between CheA domains P4 and P5 with CheW and with an unzipped fragment of TM14, a chemoreceptor analog from Thermotoga maritima. | | Descriptor: | Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein | | Authors: | Li, X, Bayas, C, Bilwes, A.M, Crane, B.R. | | Deposit date: | 2013-03-19 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.186 Å) | | Cite: | The 3.2 angstrom resolution structure of a receptor: CheA:CheW signaling complex defines overlapping binding sites and key residue interactions within bacterial chemosensory arrays.
Biochemistry, 52, 2013
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4HEU
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4HF4
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4KRE
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4K9F
 | | Neutron structure of Perdeuterated Rubredoxin refined against 1.75 resolution data collected on the new IMAGINE instrument at HFIR, ORNL | | Descriptor: | FE (III) ION, Rubredoxin | | Authors: | Munshi, P, Meilleur, F, Myles, D. | | Deposit date: | 2013-04-19 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | NEUTRON DIFFRACTION (1.75 Å) | | Cite: | The IMAGINE instrument: first neutron protein structure and new capabilities for neutron macromolecular crystallography.
Acta Crystallogr.,Sect.D, 69, 2013
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4HWE
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4KJU
 | | Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. | | Descriptor: | E3 ubiquitin-protein ligase XIAP, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide, ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-05-03 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain.
J.Med.Chem., 56, 2013
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4KRF
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4HWB
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4KPP
 | | Crystal Structure of H+/Ca2+ Exchanger CAX | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, OLEIC ACID, ... | | Authors: | Nishizawa, T, Ishitani, R, Nureki, O. | | Deposit date: | 2013-05-14 | | Release date: | 2013-06-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the counter-transport mechanism of a H+/Ca2+ exchanger.
Science, 341, 2013
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