3LM0
 
 | | Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Serine/threonine-protein kinase 17B, ... | | Authors: | Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: |
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6HLX
 | | Structure of the PBP AgaA in complex with agropinic acid from A.tumefacien R10 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Morera, S, Marty, L, Vigouroux, A. | | Deposit date: | 2018-09-11 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for two efficient modes of agropinic acid opine import into the bacterial pathogenAgrobacterium tumefaciens.
Biochem. J., 476, 2019
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7BF3
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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4X10
 | | JC Polyomavirus genotype 3 VP1 in complex with GM2 oligosaccharide | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Major capsid protein, ... | | Authors: | Stroh, L.J, Stehle, T. | | Deposit date: | 2014-11-24 | | Release date: | 2015-04-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity.
J.Virol., 89, 2015
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8YZE
 | | The JN.1 spike protein (S) in complex with ACE2. | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein,Fibritin,Expression Tag | | Authors: | Wang, Y.J, Zhang, X, Sun, L. | | Deposit date: | 2024-04-06 | | Release date: | 2025-01-22 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | Lineage-specific pathogenicity, immune evasion, and virological features of SARS-CoV-2 BA.2.86/JN.1 and EG.5.1/HK.3.
Nat Commun, 15, 2024
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5NMV
 | | Crystal structure of 2F22 Fab fragment against TFPI1 | | Descriptor: | Fab heavy chain, Fab light chain, GLYCEROL, ... | | Authors: | Svensson, L.A, Petersen, H.H. | | Deposit date: | 2017-04-07 | | Release date: | 2018-03-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Factor Xa and VIIa inhibition by tissue factor pathway inhibitor is prevented by a monoclonal antibody to its Kunitz-1 domain.
J. Thromb. Haemost., 16, 2018
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3LD3
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6QRR
 | | X-ray radiation dose series on xylose isomerase - 0.13 MGy | | Descriptor: | 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, MAGNESIUM ION, ... | | Authors: | Taberman, H, Bury, C.S, van der Woerd, M.J, Snell, E.H, Garman, E.F. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.096 Å) | | Cite: | Structural knowledge or X-ray damage? A case study on xylose isomerase illustrating both.
J.Synchrotron Radiat., 26, 2019
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8HV7
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 9 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8TLA
 | | Human Type 3 IP3 Receptor - Higher-Order Inhibited State - Symmetry Mate 1 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ... | | Authors: | Paknejad, N, Sapuru, V, Hite, R.K. | | Deposit date: | 2023-07-26 | | Release date: | 2023-11-08 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural titration reveals Ca 2+ -dependent conformational landscape of the IP 3 receptor.
Nat Commun, 14, 2023
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8AV1
 | | Crystal structure of GSK3 beta (GSK3b) in complex with CD7. | | Descriptor: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ... | | Authors: | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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8HV5
 | | Crystal structure of EGFR_DMX in complex with compound 7 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV8
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 10 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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6QMK
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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9CHO
 | | Autoinhibited full-length LRRK2(I2020T) on microtubules with MLi-2 | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Chen, S, Villa, E, Leschziner, A.E. | | Deposit date: | 2024-07-01 | | Release date: | 2024-12-25 | | Last modified: | 2025-01-01 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Cryo-electron tomography reveals the microtubule-bound form of inactive LRRK2.
Biorxiv, 2024
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8B43
 | | Crystal structure of ferrioxamine transporter | | Descriptor: | 1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone, FE (III) ION, Ferrichrome-iron receptor, ... | | Authors: | Josts, I, Tidow, H. | | Deposit date: | 2022-09-19 | | Release date: | 2023-04-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Interactions of TonB-dependent transporter FoxA with siderophores and antibiotics that affect binding, uptake, and signal transduction.
Proc.Natl.Acad.Sci.USA, 120, 2023
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9FRG
 | | CryoEM structure of human rho1 GABAA receptor in complex with (S)-GABOB in the desensitized state | | Descriptor: | (S)-amino-3-hydroxybutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Fan, C, Howard, R.J, Lindahl, E. | | Deposit date: | 2024-06-18 | | Release date: | 2025-07-02 | | Last modified: | 2025-08-13 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Cryo-EM structures of rho 1 GABA A receptors with antagonist and agonist drugs.
Nat Commun, 16, 2025
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5ED4
 | | Structure of a PhoP-DNA complex | | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Wang, S. | | Deposit date: | 2015-10-20 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of DNA sequence recognition by the response regulator PhoP in Mycobacterium tuberculosis.
Sci Rep, 6, 2016
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8B8E
 | | Wild-type GH11 from Blastobotrys mokoenaii | | Descriptor: | 1,2-ETHANEDIOL, BmGH11, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Coleman, T, Ravn, J.L, Larsbrink, J. | | Deposit date: | 2022-10-04 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Yeasts Have Evolved Divergent Enzyme Strategies To Deconstruct and Metabolize Xylan.
Microbiol Spectr, 11, 2023
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7RXT
 | | Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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5XHR
 | | Crystal structure of P99 beta-lactamase in complex with a penicillin derivative MPC-1 | | Descriptor: | (2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | | Authors: | Pan, X, Zhao, Y. | | Deposit date: | 2017-04-24 | | Release date: | 2017-09-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modified Penicillin Molecule with Carbapenem-Like Stereochemistry Specifically Inhibits Class C beta-Lactamases
Antimicrob. Agents Chemother., 61, 2017
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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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8OMM
 | | Coproporphyrin III - LmCpfC complex soaked 3min with Fe2+ | | Descriptor: | 1,2-ETHANEDIOL, Coproporphyrin III ferrochelatase, FE (II) ION, ... | | Authors: | Gabler, T, Hofbauer, S. | | Deposit date: | 2023-03-31 | | Release date: | 2023-05-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Iron insertion into coproporphyrin III-ferrochelatase complex: Evidence for an intermediate distorted catalytic species.
Protein Sci., 32, 2023
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8OOD
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6I14
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 9 | | Descriptor: | 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, Fascin | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 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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