4TPT
 
 | | Crystal Structure of the Human LIMK2 Kinase Domain In Complex With a Non-ATP Competitive Inhibitor | | Descriptor: | LIM domain kinase 2, N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide | | Authors: | Goodwin, N.C, Cianchetta, G, Hamman, B.L, Burgoon, H.A, Healy, J, Mabon, S, Strobel, E.D, Wang, S, Rawlins, D.B. | | Deposit date: | 2014-06-09 | | Release date: | 2014-10-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of a Type III Inhibitor of LIM Kinase 2 That Binds in a DFG-Out Conformation.
Acs Med.Chem.Lett., 6, 2015
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5NNS
 | | Crystal structure of HiLPMO9B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACRYLIC ACID, COPPER (II) ION, ... | | Authors: | Dimarogona, M, Sandgren, M. | | Deposit date: | 2017-04-10 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition.
FEBS J., 285, 2018
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6ZG9
 | | Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one, Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, ... | | Authors: | Rucktooa, P, Cooke, R.M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
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6ZG4
 | | Structure of M1-StaR-T4L in complex with HTL0009936 at 2.35A | | Descriptor: | Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, OLEIC ACID, PHOSPHATE ION, ... | | Authors: | Rucktooa, P, Cooke, R.M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Cell, 184, 2021
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5NL1
 | | Shigella IpaA-VBS3/TBS in complex with the Talin VBS1 domain 488-512 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Invasin IpaA, ... | | Authors: | Bou-Nader, C, Pecqueur, L, Valencia-Gallardo, C, Fontecave, M, Tran Van Nhieu, G. | | Deposit date: | 2017-04-03 | | Release date: | 2018-05-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Shigella IpaA Binding to Talin Stimulates Filopodial Capture and Cell Adhesion.
Cell Rep, 26, 2019
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7ZWY
 | | Crystal structure of human BCL6 BTB domain in complex with compound 21 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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6YVL
 | | Human OMPD-domain of UMPS in complex with the substrate OMP at 1.25 Angstroms resolution, 1.42 MGy exposure | | Descriptor: | GLYCEROL, OROTIDINE-5'-MONOPHOSPHATE, SULFATE ION, ... | | Authors: | Tittmann, K, Rindfleisch, S, Krull, M. | | Deposit date: | 2020-04-28 | | Release date: | 2021-11-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5-monophosphate decarboxylase catalysis
Nat Catal, 5, 2022
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5NM5
 | | Tubulin Darpin room-temperature structure in complex with Colchicine determined by serial millisecond crystallography | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5HOS
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4RLT
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Fisetin | | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, 3,7,3',4'-TETRAHYDROXYFLAVONE, ... | | Authors: | Li, J, Dong, Y, Rao, Z.H. | | Deposit date: | 2014-10-18 | | Release date: | 2015-10-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
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8XOA
 | | VMAT2 complex with MPP+ | | Descriptor: | 1-methyl-4-phenylpyridin-1-ium, Synaptic vesicular amine transporter,Synaptic vesicular amine transporter,transporterA | | Authors: | Jiang, D.H, Wu, D. | | Deposit date: | 2023-12-31 | | Release date: | 2024-05-08 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | Structural snapshots of human VMAT2 reveal insights into substrate recognition and proton coupling mechanism.
Cell Res., 34, 2024
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6ZK2
 | | Plant nucleoside hydrolase - ZmNRh2b in complex with forodesine | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, CALCIUM ION, ... | | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | | Deposit date: | 2020-06-29 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization.
Plant J., 2023
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5JIO
 | | Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase ternary complex with ADP and Glucose-6-phosphate. | | Descriptor: | 1,2-ETHANEDIOL, 6-O-phosphono-alpha-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2016-04-22 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate.
Mbio, 10, 2019
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5YR9
 | | Crystal Structure of Cypovirus Polyhedra R13A/E73C/Y83C Mutant | | Descriptor: | 1,2-ETHANEDIOL, Polyhedrin | | Authors: | Negishi, H, Abe, S, Yamashita, K, Hirata, K, Niwase, K, Boudes, M, Coulibaly, F, Mori, H, Ueno, T. | | Deposit date: | 2017-11-08 | | Release date: | 2018-02-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Supramolecular protein cages constructed from a crystalline protein matrix
Chem. Commun. (Camb.), 54, 2018
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5NQ2
 | | 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting IAYERMCNI | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CALCIUM ION, ... | | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
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9EIS
 | | Ethylene forming enzyme in complex with manganese and 2-oxoglutarate from Penicillium digitatum | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ... | | Authors: | Chatterjee, S, Rankin, J.A, Farrugia, M.A, Hu, J, Hausinger, R.P. | | Deposit date: | 2024-11-26 | | Release date: | 2025-04-02 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Biochemical, Structural, and Conformational Characterization of a Fungal Ethylene-Forming Enzyme.
Biochemistry, 64, 2025
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9B1I
 | | Human urate transporter 1 URAT1 in complex with verinurad | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 22 member 12, verinurad | | Authors: | Dai, Y, Lee, C.H. | | Deposit date: | 2024-03-13 | | Release date: | 2024-09-18 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Transport mechanism and structural pharmacology of human urate transporter URAT1.
Cell Res., 34, 2024
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5MEN
 | | Human Leukocyte Antigen A02 presenting ILAKFLHWL, in complex with cognate T-Cell Receptor | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Lloyd, A, Crowther, M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural Mechanism Underpinning Cross-reactivity of a CD8+ T-cell Clone That Recognizes a Peptide Derived from Human Telomerase Reverse Transcriptase.
J. Biol. Chem., 292, 2017
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9MS8
 | | PTCH1 in complex with Fab6H3 | | Descriptor: | 6H3 Fab heavy chain, 6H3 Fab light chain, Protein patched homolog 1 | | Authors: | Hu, Q, Qi, X, Li, X. | | Deposit date: | 2025-01-09 | | Release date: | 2025-04-02 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (3.73 Å) | | Cite: | Inhibiting hedgehog signal by a patched-1 antibody.
Cell Discov, 11, 2025
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7SCF
 | | M. tb EgtD in complex with HD2 | | Descriptor: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Sudasinghe, T.D, Ronning, D.R. | | Deposit date: | 2021-09-28 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Sci Rep, 11, 2021
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5MW6
 | | Crystal structure of the BCL6 BTB-domain with compound 1 | | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | | Authors: | Davies, D.R, Kessler, D. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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5YC7
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6R6I
 | | Crystal structure of transthyretin mutant A25T in complex with CHF5074, a flurbiprofen analogue | | Descriptor: | 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid, PHOSPHATE ION, Transthyretin | | Authors: | Loconte, V, Menozzi, I, Ferrari, A, Berni, R, Zanotti, G. | | Deposit date: | 2019-03-27 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.467 Å) | | Cite: | Structure-activity relationships of flurbiprofen analogues as stabilizers of the amyloidogenic protein transthyretin.
J.Struct.Biol., 208, 2019
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7Z9L
 | | Phen-DC3 intercalation causes hybrid-to-antiparallel transformation of human telomeric DNA G-quadruplex | | Descriptor: | DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide | | Authors: | Ghosh, A, Trajkovski, M, Teulade-Fichou, M.P, Gabelica, V, Plavec, J. | | Deposit date: | 2022-03-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation.
Angew.Chem.Int.Ed.Engl., 61, 2022
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6Z48
 | | Crystal structure of Thrombin in complex with macrocycle X1vE | | Descriptor: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Angelini, A, Habeshian, S, Heinis, C, Cendron, L. | | Deposit date: | 2020-05-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale.
Nat Commun, 13, 2022
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