8F5J
| human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | Descriptor: | 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | Deposit date: | 2022-11-14 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.545 Å) | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels. Nat Commun, 14, 2023
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5U7F
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5MCI
| Radiation damage to GH7 Family Cellobiohydrolase from Daphnia pulex: Dose (DWD) 11.9 MGy | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL, SULFATE ION | Authors: | Bury, C.S, McGeehan, J.E, Ebrahim, A, Garman, E.F. | Deposit date: | 2016-11-09 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | OH cleavage from tyrosine: debunking a myth. J Synchrotron Radiat, 24, 2017
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8F5S
| human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | Descriptor: | (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | Deposit date: | 2022-11-15 | Release date: | 2023-07-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.793 Å) | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels. Nat Commun, 14, 2023
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6MUU
| Cryo-EM structure of Csm-crRNA binary complex in type III-A CRISPR-Cas system | Descriptor: | RNA (25-MER), Uncharacterized protein Csm1, Uncharacterized protein Csm2, ... | Authors: | Jia, N, Wang, C, Eng, E.T, Patel, D.J. | Deposit date: | 2018-10-23 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Type III-A CRISPR-Cas Csm Complexes: Assembly, Periodic RNA Cleavage, DNase Activity Regulation, and Autoimmunity. Mol. Cell, 73, 2019
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5MCM
| Radiation damage to GH7 Family Cellobiohydrolase from Daphnia pulex: Dose (DWD) 20.6 MGy | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL, SULFATE ION | Authors: | Bury, C.S, McGeehan, J.E, Ebrahim, A, Garman, E.F. | Deposit date: | 2016-11-10 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | OH cleavage from tyrosine: debunking a myth. J Synchrotron Radiat, 24, 2017
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5KAA
| Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant, open state | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Choy, M.S, Machado, L.E.S.F, Peti, W, Page, R. | Deposit date: | 2016-06-01 | Release date: | 2017-03-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.968 Å) | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell, 65, 2017
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6MHC
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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7QCQ
| VHH Z70 in interaction with PHF6 Tau peptide | Descriptor: | GLYCEROL, Tau 301-312, VHH Z70 | Authors: | Danis, C, Dupre, E, Zejneli, O, Caillierez, R, Arrial, A, Begard, S, Loyens, A, Mortelecque, J, Cantrelle, F.-X, Hanoulle, X, Rain, J.-C, Colin, M, Buee, L, Landrieu, I. | Deposit date: | 2021-11-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of Tau seeding by targeting Tau nucleation core within neurons with a single domain antibody fragment. Mol.Ther., 30, 2022
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6F9U
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8EZG
| Monobody 12D1 bound to KRAS(G12D) | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Hattori, T, Glasser, E, Akkapeddi, P, Ketavarapu, G, Teng, K.W, Koide, A, Koide, S. | Deposit date: | 2022-10-31 | Release date: | 2023-07-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors. Proc.Natl.Acad.Sci.USA, 120, 2023
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7QHG
| LIM domain kinase 2 (LIMK2) in complex with TH-470 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2021-12-12 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
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8F0M
| Monobody 12D5 bound to KRAS(G12D) | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Hattori, T, Glasser, E, Akkapeddi, P, Ketavarapu, G, Teng, K.W, Koide, A, Koide, S. | Deposit date: | 2022-11-03 | Release date: | 2023-07-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors. Proc.Natl.Acad.Sci.USA, 120, 2023
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6MNU
| Crystal structure of Yersinia pestis UDP-glucose pyrophosphorylase | Descriptor: | 1,2-ETHANEDIOL, UTP--glucose-1-phosphate uridylyltransferase | Authors: | Gibbs, M.E, Lountos, G.T, Gumpena, R, Waugh, D.S. | Deposit date: | 2018-10-03 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.172 Å) | Cite: | Crystal structure of UDP-glucose pyrophosphorylase from Yersinia pestis, a potential therapeutic target against plague. Acta Crystallogr.,Sect.F, 75, 2019
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6PQ9
| Crystal Structure of TLA-1 S70G extended spectrum Beta-lactamase | Descriptor: | ACETATE ION, ASPARTIC ACID, Beta-lactamase, ... | Authors: | Rudino-Pinera, E, Cifuentes-Castro, V.H, Rodriguez-Alamazan, C. | Deposit date: | 2019-07-08 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.191 Å) | Cite: | The crystal structure of ESBL TLA-1 in complex with clavulanic acid reveals a second acylation site. Biochem.Biophys.Res.Commun., 522, 2020
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8H0P
| Structure of the NMB30-NMBR and Gq complex | Descriptor: | G-alpha q, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Li, C, Xu, Y, Liu, H, Cai, H, Xu, H.E, Yin, W. | Deposit date: | 2022-09-30 | Release date: | 2023-08-09 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Molecular recognition of itch-associated neuropeptides by bombesin receptors Cell Res., 33, 2023
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6PR4
| D262N/S128A S. typhimurium siroheme synthase | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-07-10 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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7KJX
| Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | Deposit date: | 2020-10-26 | Release date: | 2021-03-17 | Last modified: | 2021-05-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs. Nat Commun, 12, 2021
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6P7C
| D104A/S128A S. typhimurium siroheme synthase | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-06-05 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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6MKI
| Crystal structure of penicillin-binding protein 4 (PBP4) from Enterococcus faecalis in the ceftaroline-bound form | Descriptor: | Ceftaroline, bound form, GLYCEROL, ... | Authors: | D'Andrea, E.D, Moon, T.M, Peti, W, Page, R. | Deposit date: | 2018-09-25 | Release date: | 2018-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.984 Å) | Cite: | The structures of penicillin-binding protein 4 (PBP4) and PBP5 fromEnterococciprovide structural insights into beta-lactam resistance. J. Biol. Chem., 293, 2018
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6OZ1
| Crystal structure of the adenylation (A) domain of the carboxylate reductase (CAR) GR01_22995 from Mycobacterium chelonae | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Fedorchuk, T, Khusnutdinova, A, Yakunin, A.F, Savchenko, A. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | One-Pot Biocatalytic Transformation of Adipic Acid to 6-Aminocaproic Acid and 1,6-Hexamethylenediamine Using Carboxylic Acid Reductases and Transaminases. J.Am.Chem.Soc., 142, 2020
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8EO2
| Lufaxin a bifunctional inhibitor of complement and coagulation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, ... | Authors: | Andersen, J.F, Strayer, E.C. | Deposit date: | 2022-10-01 | Release date: | 2023-08-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A bispecific inhibitor of complement and coagulation blocks activation in complementopathy models via a novel mechanism. Blood, 141, 2023
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8H0Q
| Structure of the GRP14-27-GRPR-Gq complex | Descriptor: | CHOLESTEROL, G-alpha q, GRP, ... | Authors: | Li, C, Xu, Y, Liu, H, Cai, H, Xu, H.E, Yin, W. | Deposit date: | 2022-09-30 | Release date: | 2023-08-09 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Molecular recognition of itch-associated neuropeptides by bombesin receptors Cell Res., 33, 2023
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2RK1
| DHFR R67 Complexed with NADP and dihydrofolate | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIHYDROFOLIC ACID, Dihydrofolate reductase type 2, ... | Authors: | Krahn, J.M, London, R.E. | Deposit date: | 2007-10-16 | Release date: | 2008-06-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystal structure of a type II dihydrofolate reductase catalytic ternary complex. Biochemistry, 46, 2007
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6F2Q
| Neutron crystal structure of perdeuterated galectin-3C in the ligand-free form | Descriptor: | Galectin-3 | Authors: | Manzoni, F, Blakeley, M.P, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-27 | Release date: | 2018-05-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.03 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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