8OGC
 
 | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGB
 
 | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, DIMETHYL SULFOXIDE, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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7Z5X
 
 | ROS1 with AstraZeneca ligand 2 | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS | Authors: | Hargreaves, D. | Deposit date: | 2022-03-10 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.035 Å) | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors. J.Chem.Inf.Model., 62, 2022
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8OGA
 
 | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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9MNN
 
 | Crystal structure of L. monocytogenes MenD with Mg2+ and intermediate I bound | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, MAGNESIUM ION | Authors: | Klein, M, Given, F.M, Ho, N.A.T, Allison, T.M, Johnston, J.M. | Deposit date: | 2024-12-22 | Release date: | 2025-07-30 | Last modified: | 2025-08-13 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structures of Listeria monocytogenes MenD in ThDP-bound and in-crystallo captured intermediate I-bound forms. Acta Crystallogr.,Sect.F, 81, 2025
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7UN9
 
 | SfSTING with c-di-GMP double fiber | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CD-NTase-associated protein 12 | Authors: | Morehouse, B.R, Yip, M.C.J, Keszei, A.F.A, McNamara-Bordewick, N.K, Shao, S, Kranzusch, P.J. | Deposit date: | 2022-04-09 | Release date: | 2022-07-27 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structure of an active bacterial TIR-STING filament complex. Nature, 608, 2022
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8XSL
 
 | SARS-CoV-2 spike + IMCAS-123 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IMCAS-123 heavy chain, ... | Authors: | Tong, Z, Cui, Y, Xie, Y, Tong, J, Gao, G.F, Qi, J. | Deposit date: | 2024-01-09 | Release date: | 2024-07-17 | Last modified: | 2025-07-23 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Deciphering a reliable synergistic bispecific strategy of rescuing antibodies for SARS-CoV-2 escape variants, including BA.2.86, EG.5.1, and JN.1. Cell Rep, 43, 2024
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8XW8
 
 | Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and GDP | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Nakashima, R, Taguchi, A. | Deposit date: | 2024-01-16 | Release date: | 2024-07-31 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis of Nucleotide Selectivity in Pyruvate Kinase. J.Mol.Biol., 436, 2024
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6EPB
 
 | Structure of Chitinase 42 from Trichoderma harzianum | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Endochitinase 42, ... | Authors: | Ramirez-Escudero, M, Jimenez-Ortega, E, Sanz-Aparicio, J. | Deposit date: | 2017-10-11 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Use of chitin and chitosan to produce new chitooligosaccharides by chitinase Chit42: enzymatic activity and structural basis of protein specificity. Microb. Cell Fact., 17, 2018
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6H90
 
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7ZFM
 
 | Engineered Protein Targeting the Zika Viral Envelope Fusion Loop | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, HEXAETHYLENE GLYCOL, ... | Authors: | Athayde, D, Archer, M, Viana, I.F.T, Adan, W.C.S, Xavier, L.S.S, Lins, R.D. | Deposit date: | 2022-04-01 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.711 Å) | Cite: | In Vitro Neutralisation of Zika Virus by an Engineered Protein Targeting the Viral Envelope Fusion Loop SSRN, 2022
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7T4P
 
 | CryoEM structure of Methylococcus capsulatus (Bath) pMMO treated with potassium cyanide and copper in a native lipid nanodisc at 3.62 Angstrom resolution | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Ammonia monooxygenase/methane monooxygenase, ... | Authors: | Koo, C.W, Rosenzweig, A.C. | Deposit date: | 2021-12-10 | Release date: | 2022-03-30 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Recovery of particulate methane monooxygenase structure and activity in a lipid bilayer. Science, 375, 2022
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6RSH
 
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9DUI
 
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9O3B
 
 | PKM2 bound to MCTI-566 | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, 7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one, ... | Authors: | Stuckey, J.A. | Deposit date: | 2025-04-07 | Release date: | 2025-08-13 | Method: | X-RAY DIFFRACTION (2.416 Å) | Cite: | A Novel, Long-Acting, Small Molecule PKM2 Activator and Its Potential Broad Application Against Photoreceptor Degeneration. Transl Vis Sci Technol, 14, 2025
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6RU6
 
 | Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-05-27 | Release date: | 2020-05-13 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis. Nat.Chem.Biol., 16, 2020
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3GNM
 
 | The crystal structure of the JAA-F11 monoclonal antibody Fab fragment | Descriptor: | 1,2-ETHANEDIOL, JAA-F11 Fab Antibody Fragment, Heavy Chain, ... | Authors: | Gulick, A.M, Rittenhouse-Olson, K, Jadey, S. | Deposit date: | 2009-03-17 | Release date: | 2010-03-23 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Computational Screening of the Human TF-Glycome Provides a Structural Definition for the Specificity of Anti-Tumor Antibody JAA-F11. Plos One, 8, 2013
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6ECG
 
 | Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-methionine | Descriptor: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | Authors: | Phillips, R.S. | Deposit date: | 2018-08-07 | Release date: | 2018-10-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal Structures of Wild-Type and F448A Mutant Citrobacter freundii Tyrosine Phenol-Lyase Complexed with a Substrate and Inhibitors: Implications for the Reaction Mechanism. Biochemistry, 57, 2018
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8OEO
 
 | Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Roberts, G.W, Leys, D. | Deposit date: | 2023-03-10 | Release date: | 2023-09-06 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin To Be Published
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8OEH
 
 | Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Roberts, G.W, Leys, D. | Deposit date: | 2023-03-10 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin To Be Published
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6U6O
 
 | Crystal structure of a vaccine-elicited anti-HIV-1 rhesus macaque antibody DH846 | Descriptor: | DH846 Fab heavy chain, DH846 Fab light chain | Authors: | Chen, W.-H, Choe, M, Saunders, K.O, Joyce, M.G. | Deposit date: | 2019-08-30 | Release date: | 2021-03-24 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.806 Å) | Cite: | Structural and genetic convergence of HIV-1 neutralizing antibodies in vaccinated non-human primates. Plos Pathog., 17, 2021
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5H86
 
 | Human Gcn5 bound to butyryl-CoA | Descriptor: | 1,2-ETHANEDIOL, Butyryl Coenzyme A, Histone acetyltransferase KAT2A | Authors: | Wolberger, C, Ringel, A.E. | Deposit date: | 2015-12-23 | Release date: | 2016-03-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural basis for acyl-group discrimination by human Gcn5L2. Acta Crystallogr D Struct Biol, 72, 2016
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7W30
 
 | Tudor domain of SMN in complex with a small molecule | Descriptor: | 1,2-dimethylquinolin-4-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION | Authors: | Li, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Liu, Y, Min, J. | Deposit date: | 2021-11-24 | Release date: | 2022-10-05 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II. Nat Commun, 13, 2022
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6TW5
 
 | Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917 | Descriptor: | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Brannigan, J.A. | Deposit date: | 2020-01-12 | Release date: | 2021-07-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917 To Be Published
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7VKK
 
 | Crystal structure of D. melanogaster SAMTOR V66W/E67P mutant | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-adenosylmethionine sensor upstream of mTORC1, SULFATE ION | Authors: | Zhang, T, Ding, J. | Deposit date: | 2021-09-30 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Molecular mechanism of S -adenosylmethionine sensing by SAMTOR in mTORC1 signaling. Sci Adv, 8, 2022
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