7RUN
 
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | | Descriptor: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2021-08-17 | | Release date: | 2022-01-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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2Q9E
 | | Structure of spin-labeled T4 lysozyme mutant S44R1 | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, Lysozyme, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Guo, Z, Cascio, D, Hideg, K, Hubbell, W.L. | | Deposit date: | 2007-06-12 | | Release date: | 2007-06-26 | | Last modified: | 2024-10-30 | | Method: | EPR (2.1 Å), X-RAY DIFFRACTION | | Cite: | Structural determinants of nitroxide motion in spin-labeled proteins: Solvent-exposed sites in helix B of T4 lysozyme.
Protein Sci., 17, 2008
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7XHF
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6Q9U
 | | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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8K5G
 | | Structure of the SARS-CoV-2 BA.1 RBD with UT28-RD | | Descriptor: | Spike protein S1, UT28K-RD Fab Heavy chain, UT28K-RD Fab Light chain | | Authors: | Chen, L, Kita, S, Anraku, Y, Maenaka, K. | | Deposit date: | 2023-07-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Rational in silico design identifies two mutations that restore UT28K SARS-CoV-2 monoclonal antibody activity against Omicron BA.1.
Structure, 32, 2024
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8HL7
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8DT3
 | | Cryo-EM structure of spike binding to Fab of neutralizing antibody (locally refined) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain Fab of SW186, Light chain Fab of SW186, ... | | Authors: | Sun, P.C, Fang, Y, Bai, X.C, Chen, Z.J. | | Deposit date: | 2022-07-25 | | Release date: | 2022-08-03 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | An antibody that neutralizes SARS-CoV-1 and SARS-CoV-2 by binding to a conserved spike epitope outside the receptor binding motif.
Sci Immunol, 7, 2022
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6TOF
 | | Crystal structure of human BCL6 BTB domain in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2019-12-11 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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9FL0
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | Descriptor: | Bcl-2-related protein A1, ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide | | Authors: | Hargreaves, D. | | Deposit date: | 2024-06-04 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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6AGT
 | | Crystal structure of PfKRS complexed with chromone inhibitor | | Descriptor: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | | Authors: | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | | Deposit date: | 2018-08-14 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6I11
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 3 | | Descriptor: | ACETATE ION, Fascin, ~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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7ONV
 | | Carbonic anhydrase II mutant (I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-26 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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6H94
 | | T16A variant of beta-phosphoglucomutase from Lactococcus lactis with phosphate and TRIS bound in an open conformer to 1.5 A. | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-phosphoglucomutase, ... | | Authors: | Robertson, A.J, Bisson, C, Waltho, J.P. | | Deposit date: | 2018-08-03 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Transition state of phospho-enzyme hydrolysis in beta-phosphoglucomutase.
To Be Published
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7ONQ
 | | Carbonic anhydrase II mutant (E69C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
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7XHW
 | | Crystal structure of metallo-beta-lactamase IMP-1 | | Descriptor: | Beta-lactamase, ZINC ION | | Authors: | Yamamoto, K, Tanaka, H, Kurisu, G, Nakano, R, Yano, H, Sakai, H. | | Deposit date: | 2022-04-11 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural insights into the substrate specificity of IMP-6 and IMP-1 metallo-beta-lactamases.
J.Biochem., 173, 2022
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5LPK
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6PXU
 | | Crystal structure of human GalNAc-T12 bound to a diglycosylated peptide, Mn2+, and UDP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, GAGATGAGAGYYITPRTGAGA, ... | | Authors: | Samara, N.L, Fernandez, A.J. | | Deposit date: | 2019-07-27 | | Release date: | 2019-09-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | The structure of the colorectal cancer-associated enzyme GalNAc-T12 reveals how nonconserved residues dictate its function.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8ABI
 | | Complex III2 from Yarrowia lipolytica,antimycin A bound, int-position | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, CARDIOLIPIN, ... | | Authors: | Wieferig, J.P, Kuhlbrandt, W. | | Deposit date: | 2022-07-04 | | Release date: | 2023-01-11 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Analysis of the conformational heterogeneity of the Rieske iron-sulfur protein in complex III 2 by cryo-EM.
Iucrj, 10, 2023
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8VCP
 | | Crystal structure of dimeric rMcL-1 in complex with raffinose | | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Hernandez-Santoyo, A, Loera-Rubalcava, J. | | Deposit date: | 2023-12-14 | | Release date: | 2024-12-18 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A mytilectin from Mytilus californianus: Study of its unique galactoside interactions, oligomerization patterns, and antifungal activity.
Int.J.Biol.Macromol., 308, 2025
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8AB8
 | | Complex III2, b-position, with decylubiquinone and ascorbate-reduced | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, ... | | Authors: | Wieferig, J.P, Kuhlbrandt, W. | | Deposit date: | 2022-07-04 | | Release date: | 2023-01-11 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Analysis of the conformational heterogeneity of the Rieske iron-sulfur protein in complex III 2 by cryo-EM.
Iucrj, 10, 2023
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6Q39
 | | Complex of Arginase 2 with Example 49 | | Descriptor: | 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide, Arginase-2, mitochondrial, ... | | Authors: | Podjarny, A.D, Van Zandt, M.C, Cousido-Siah, A. | | Deposit date: | 2018-12-03 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.213 Å) | | Cite: | Discovery ofN-Substituted 3-Amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic Acids as Highly Potent Third-Generation Inhibitors of Human Arginase I and II.
J.Med.Chem., 62, 2019
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8ABL
 | | Complex III2 from Yarrowia lipolytica, with decylubiquinol and antimycin A, consensus refinement | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, CARDIOLIPIN, ... | | Authors: | Wieferig, J.P, Kuhlbrandt, W. | | Deposit date: | 2022-07-04 | | Release date: | 2023-01-11 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Analysis of the conformational heterogeneity of the Rieske iron-sulfur protein in complex III 2 by cryo-EM.
Iucrj, 10, 2023
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7XDK
 | | Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7054 and BA7125 fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7054 fab, ... | | Authors: | Liu, Z, Lui, S, Gao, Y. | | Deposit date: | 2022-03-27 | | Release date: | 2023-03-01 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5.
Cell Discov, 9, 2023
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8ABJ
 | | Complex III2 from Yarrowia lipolytica, antimycin A bound, c-position | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, CARDIOLIPIN, ... | | Authors: | Wieferig, J.P, Kuhlbrandt, W. | | Deposit date: | 2022-07-04 | | Release date: | 2023-01-11 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Analysis of the conformational heterogeneity of the Rieske iron-sulfur protein in complex III 2 by cryo-EM.
Iucrj, 10, 2023
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7RYL
 | | T cell receptor CO3 | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, T cell receptor delta variable 1,T cell receptor alpha chain constant, ... | | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | | Deposit date: | 2021-08-25 | | Release date: | 2022-05-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Atypical sideways recognition of CD1a by autoreactive gamma delta T cell receptors.
Nat Commun, 13, 2022
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