7Q6Z
 
 | | Structure of Hedgehog acyltransferase (HHAT) in complex with megabody 177 bound to IMP-1575 | | Descriptor: | 2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone, CHOLESTEROL, Megabody 177, ... | | Authors: | Coupland, C, Carrique, L, Siebold, C. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.59 Å) | | Cite: | Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Mol.Cell, 81, 2021
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5M2O
 | | R. flavefaciens' third ScaB cohesin in complex with a group 1 dockerin | | Descriptor: | CALCIUM ION, Group I Dockerin, Putative cellulosomal scaffoldin protein | | Authors: | Bule, P, Najmudin, S, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Assembly of Ruminococcus flavefaciens cellulosome revealed by structures of two cohesin-dockerin complexes.
Sci Rep, 7, 2017
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6XN2
 | | Crystal structure of the GH43_1 enzyme from Xanthomonas citri complexed with xylotriose | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Morais, M.A.B, Tonoli, C.C.C, Santos, C.R, Murakami, M.T. | | Deposit date: | 2020-07-02 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.
Nat Commun, 12, 2021
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7SKL
 | | Complex between S. aureus aureolysin and IMPI mutant I57I | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, IMPI alpha, ... | | Authors: | Mendes, S.R, Eckhard, U, Rodriguez-Banqueri, A, Guevara, T, Gomis-Ruth, F.X. | | Deposit date: | 2021-10-21 | | Release date: | 2022-01-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An engineered protein-based submicromolar competitive inhibitor of the Staphylococcus aureus virulence factor aureolysin
Comput Struct Biotechnol J, 20, 2022
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9AX3
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 4-(3-ethyl-3-phenylpyrrolidin-1-yl)-1,6-dimethylpyridin-2(1H)-one | | Descriptor: | 4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | Authors: | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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7Q4T
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6OAG
 | | Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02-82 | | Descriptor: | Farnesyl pyrophosphate synthase, PHOSPHATE ION, [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid | | Authors: | Park, J, Berghuis, A.M. | | Deposit date: | 2019-03-16 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chirality-Driven Mode of Binding of alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS).
J.Med.Chem., 62, 2019
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8J2I
 | | Crystal structure of a bright green fluorescent protein (StayGold) with single mutation (Q140S) in jellyfish Cytaeis uchidae from Biortus | | Descriptor: | 1,2-ETHANEDIOL, StayGold(Q140S) | | Authors: | Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y. | | Deposit date: | 2023-04-14 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of a bright green fluorescent protein (StayGold) in jellyfish Cytaeis uchidae from Biortus
To Be Published
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8J3J
 | | Crystal structure of a bright green fluorescent protein (StayGold) with double mutations (Q140S, Y187F) in jellyfish Cytaeis uchidae from Biortus | | Descriptor: | 1,2-ETHANEDIOL, StayGold(Q140S, Y187F) | | Authors: | Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y. | | Deposit date: | 2023-04-17 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a bright green fluorescent protein (StayGold) in jellyfish Cytaeis uchidae from Biortus
To Be Published
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8UAV
 | | Cryo-EM Structure of Brucella Abortus Lumazine Synthase (BLS) Engineered with Shiga Toxin I subunit B (Stx1B) | | Descriptor: | Shiga toxin subunit B,6,7-dimethyl-8-ribityllumazine synthase 2 | | Authors: | Cristofalo, A.E, Sharma, A, Cerutti, M.L, Sharma, K, Zylberman, V, Goldbaum, F.A, Borgnia, M.J, Otero, L.H. | | Deposit date: | 2023-09-22 | | Release date: | 2025-03-26 | | Last modified: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (2.37 Å) | | Cite: | Cryo-EM structures of engineered Shiga toxin-based immunogens capable of eliciting neutralizing antibodies with therapeutic potential against hemolytic uremic syndrome.
Protein Sci., 34, 2025
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8GUT
 | | Cryo-EM structure of LEI-CB2-Gi complex | | Descriptor: | 1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione, Cannabinoid receptor 2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Liu, Z.J, Hua, T, Li, X.T, Chang, H, Wu, L.J. | | Deposit date: | 2022-09-13 | | Release date: | 2023-05-10 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Structural basis of selective cannabinoid CB 2 receptor activation.
Nat Commun, 14, 2023
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4RZG
 | | Crystal Structure Analysis of the DNPA-bounded NUR77 Ligand binding Domain | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate | | Authors: | Li, F, Tian, X, Li, A, Li, L, Liu, Y, Chen, H, Wu, Q, Lin, T. | | Deposit date: | 2014-12-21 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Impeding the interaction between Nur77 and p38 reduces LPS-induced inflammation.
Nat.Chem.Biol., 11, 2015
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6NSQ
 | | Crystal structure of BRAF kinase domain bound to the inhibitor 2l | | Descriptor: | 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine, Serine/threonine-protein kinase B-raf | | Authors: | Maisonneuve, P, Kurinov, I, Assadieskandar, A, Yu, C, Zhang, C, Sicheri, F. | | Deposit date: | 2019-01-25 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Rigidification Dramatically Improves Inhibitor Selectivity for RAF Kinases.
Acs Med.Chem.Lett., 10, 2019
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6ZB3
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, PENTAETHYLENE GLYCOL, ... | | Authors: | Chung, C. | | Deposit date: | 2020-06-06 | | Release date: | 2020-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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7S5R
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6BGD
 | | The crystal structure of the W145A variant of TpMglB-2 (Tp0684) with bound ligand | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glucose/galactose-binding lipoprotein | | Authors: | Brautigam, C.A, Norgard, M.V, Deka, R.K. | | Deposit date: | 2017-10-27 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal structures of MglB-2 (TP0684), a topologically variant d-glucose-binding protein from Treponema pallidum, reveal a ligand-induced conformational change.
Protein Sci., 27, 2018
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7PO6
 | | Xist (m6A)UCG tetraloop RNA bound to the YTH domain of YTHDC1 | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-TRIPHOSPHATE, Isoform 2 of YTH domain-containing protein 1, ... | | Authors: | Jones, A.N, Mourao, A, Sattler, M. | | Deposit date: | 2021-09-08 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1.
Nucleic Acids Res., 50, 2022
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5MA6
 | | GFP-binding DARPin 3G124nc | | Descriptor: | 1,2-ETHANEDIOL, 3G124nc, Green fluorescent protein, ... | | Authors: | Hansen, S, Stueber, J, Ernst, P, Koch, A, Bojar, D, Batyuk, A, Plueckthun, A. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity.
Sci Rep, 7, 2017
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8G6Z
 | | JAK2 crystal structure in complex with Compound 13 | | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8DMQ
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4U7J
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8B9M
 | | Cysteine Synthase from Leishmania Infantum | | Descriptor: | CHLORIDE ION, Cysteine synthase, GLYCEROL | | Authors: | Sowerby, K.V, Pohl, E. | | Deposit date: | 2022-10-06 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis.
Acta Crystallogr D Struct Biol, 79, 2023
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6ORA
 | | An Unexpected Intermediate in the Reaction Catalyzed by Quinolinate Synthase | | Descriptor: | (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid, 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid, ACETATE ION, ... | | Authors: | Esakova, O.A, Grove, T.L, Silakov, A, Yennawar, N.H, Booker, S.J. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Unexpected Species Determined by X-ray Crystallography that May Represent an Intermediate in the Reaction Catalyzed by Quinolinate Synthase.
J.Am.Chem.Soc., 141, 2019
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8E8L
 | | 9H2 Fab-poliovirus 1 complex | | Descriptor: | 9H2 Fab heavy chain, 9H2 Fab light chain, Capsid protein VP1, ... | | Authors: | Charnesky, A.J. | | Deposit date: | 2022-08-25 | | Release date: | 2023-06-21 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | A human monoclonal antibody binds within the poliovirus receptor-binding site to neutralize all three serotypes.
Nat Commun, 14, 2023
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8UAR
 | | Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 4b | | Descriptor: | 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide, CITRIC ACID, ISOPROPYL ALCOHOL, ... | | Authors: | Wilson, L.A, Schenk, G, Guddat, L.W, Scott, C. | | Deposit date: | 2023-09-22 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Catalysts, 14, 2024
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