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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6ZEZ
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6ZF5
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-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 (1.29 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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6Z2H
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7TT8
 | | Human LRH-1 LBD bound to agonist 6N-10CA and fragment of Tif2 coactivator | | Descriptor: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name), Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Cato, M.L, Ortlund, E.A. | | Deposit date: | 2022-01-31 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Differential Modulation of Nuclear Receptor LRH-1 through Targeting Buried and Surface Regions of the Binding Pocket.
J.Med.Chem., 65, 2022
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7AYG
 | | oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative oxalyl-CoA decarboxylase (Oxc, ... | | Authors: | Pfister, P, Burgener, S, Nattermann, M, Zarzycki, J, Erb, T.J. | | Deposit date: | 2020-11-12 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Engineering a Highly Efficient Carboligase for Synthetic One-Carbon Metabolism.
Acs Catalysis, 11, 2021
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7B2E
 | | quadruple mutant of oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative oxalyl-CoA decarboxylase (Oxc, ... | | Authors: | Pfister, P, Burgener, S, Nattermann, M, Zarzycki, J, Erb, T.J. | | Deposit date: | 2020-11-26 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Engineering a Highly Efficient Carboligase for Synthetic One-Carbon Metabolism.
Acs Catalysis, 11, 2021
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7TN1
 | | Multistate design to stabilize viral class I fusion proteins | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0 | | Authors: | Huang, J, Banerjee, A, Gonzalez, K, Mousa, J, Strauch, E. | | Deposit date: | 2022-01-20 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Multistate design to stabilize viral class I fusion proteins
To Be Published
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7A1A
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7UK2
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2022-03-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma.
Pharmaceuticals, 15, 2022
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5T8H
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7MNG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | | Descriptor: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2021-04-30 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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7MRR
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2021-05-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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8G6C
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8OT2
 | | Structural and functional studies of geldanamycin amide synthase ShGdmF | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-5-methyl-phenol, ACETATE ION, ... | | Authors: | Ewert, W, Zeilinger, C, Kirschning, A, Preller, M. | | Deposit date: | 2023-04-20 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and functional studies of geldanamycin amide synthase ShGdmF
To Be Published
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8PHV
 | | Structure of Human selenomethionylated Cdc123 bound to domain 3 of eIF2 gamma | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division cycle protein 123 homolog, Eukaryotic translation initiation factor 2 subunit 3 | | Authors: | Schmitt, E, Mechulam, Y, Cardenal Peralta, C, Fagart, J, Seufert, W. | | Deposit date: | 2023-06-20 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Binding of human Cdc123 to eIF2 gamma.
J.Struct.Biol., 215, 2023
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8OV8
 | | Crystal structure of Ene-reductase 1 from black poplar mushroom in complex to NADP | | Descriptor: | Ene-reductase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... | | Authors: | Korf, L, Essen, L.-O, Karrer, D, Ruehl, M. | | Deposit date: | 2023-04-25 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Shifting the substrate scope of an ene/yne-reductase by loop engineering
To Be Published
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8PKU
 | | Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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5WEY
 | | Joint X-ray/neutron structure of Concanavalin A with alpha1-2 D-mannobiose | | Descriptor: | CALCIUM ION, Concanavalin-A, MANGANESE (II) ION, ... | | Authors: | Kovalevsky, A, Gerlits, O.O, Woods, R.J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography.
Biochemistry, 56, 2017
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8P0E
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3MMW
 | | Crystal structure of endoglucanase Cel5A from the hyperthermophilic Thermotoga maritima | | Descriptor: | CADMIUM ION, Endoglucanase | | Authors: | Pereira, J.H, Chen, Z, McAndrew, R.P, Sapra, R, Chhabra, S.R, Sale, K.L. | | Deposit date: | 2010-04-20 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biochemical characterization and crystal structure of endoglucanase Cel5A from the hyperthermophilic Thermotoga maritima.
J.Struct.Biol., 172, 2010
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7BKC
 | | Formate dehydrogenase - heterodisulfide reductase - formylmethanofuran dehydrogenase complex from Methanospirillum hungatei (dimeric, composite structure) | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, CoB--CoM heterodisulfide reductase iron-sulfur subunit A, CoB--CoM heterodisulfide reductase subunit B, ... | | Authors: | Pfeil-Gardiner, O, Watanabe, T, Shima, S, Murphy, B.J. | | Deposit date: | 2021-01-15 | | Release date: | 2021-09-29 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Three-megadalton complex of methanogenic electron-bifurcating and CO 2 -fixing enzymes.
Science, 373, 2021
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3J9J
 | | Structure of the capsaicin receptor, TRPV1, determined by single particle electron cryo-microscopy | | Descriptor: | Transient receptor potential cation channel subfamily V member 1 | | Authors: | Wang, R.Y.-R, Barad, B.A, Fraser, J.S, DiMaio, F. | | Deposit date: | 2015-02-02 | | Release date: | 2015-09-02 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.275 Å) | | Cite: | EMRinger: side chain-directed model and map validation for 3D cryo-electron microscopy.
Nat.Methods, 12, 2015
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3JTH
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1R7X
 | | Glycosyltransferase B in complex with 3-amino-acceptor analog inhibitor | | Descriptor: | Glycoprotein-fucosylgalactoside alpha-galactosyltransferase, MERCURY (II) ION, alpha-L-fucopyranose-(1-2)-hexyl 3-amino-3-deoxy-beta-D-galactopyranoside | | Authors: | Nguyen, H.P, Seto, N.O.L, Cai, Y, Leinala, E.K, Borisova, S.N, Palcic, M.M, Evans, S.V. | | Deposit date: | 2003-10-22 | | Release date: | 2004-02-10 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The influence of an intramolecular hydrogen bond in differential recognition of inhibitory acceptor analogs by human ABO(H) blood group A and B glycosyltransferases
J.Biol.Chem., 278, 2003
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