5CI5
 
 | | Crystal Structure of an ABC transporter Solute Binding Protein from Thermotoga Lettingae TMO (Tlet_1705, TARGET EFI-510544) bound with alpha-D-Tagatose | | Descriptor: | 1,2-ETHANEDIOL, Extracellular solute-binding protein family 1, PENTAETHYLENE GLYCOL, ... | | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-07-11 | | Release date: | 2015-07-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal Structure of an ABC transporter Solute Binding Protein from Thermotoga Lettingae TMO (Tlet_1705, TARGET EFI-510544) bound with alpha-D-Tagatose
To be published
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6G58
 | | Structure of the alanine racemase from Staphylococcus aureus in complex with a pyridoxal 5' phosphate-derivative | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, ... | | Authors: | Hoegl, A, Sieber, S.A, Schneider, S. | | Deposit date: | 2018-03-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
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9FVO
 | | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Endothiapepsin, ... | | Authors: | Falke, S, Senst, J.M, Guenther, S, Meents, A. | | Deposit date: | 2024-06-27 | | Release date: | 2024-07-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
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8FEC
 | | Structure of J-PKAc chimera complexed with Aplithianine derivative | | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-06 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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8R2A
 | | CpKRS complexed with lysine and an inhibitor | | Descriptor: | 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Dawson, A, Baragana, B, Caldwell, N. | | Deposit date: | 2023-11-03 | | Release date: | 2024-10-30 | | Last modified: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cryptosporidium lysyl-tRNA synthetase inhibitors define the interplay between solubility and permeability required to achieve efficacy.
Sci Transl Med, 16, 2024
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8YZB
 | | BA.2.86 RBD protein in complex with ACE2. | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein,Fibritin,fusion protein | | Authors: | Wang, Y.J, Zhang, X, Sun, L. | | Deposit date: | 2024-04-06 | | Release date: | 2025-01-22 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (3.29 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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5LPD
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-08-12 | | Release date: | 2017-07-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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6XA2
 | | Structure of the tirandamycin C-bound P450 monooxygenase TamI | | Descriptor: | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI | | Authors: | Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2020-06-03 | | Release date: | 2021-06-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
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8FE5
 | | Structure of J-PKAc chimera complexed with Aplithianine B | | Descriptor: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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6XOP
 | | DCN1 bound to inhibitor 10 | | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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7Y9U
 | | Structure of the auxin exporter PIN1 in Arabidopsis thaliana in the NPA-bound state | | Descriptor: | 2-(naphthalen-1-ylcarbamoyl)benzoic acid, Auxin efflux carrier component 1, nanobody | | Authors: | Sun, L, Liu, X, Yang, Z, Xia, J. | | Deposit date: | 2022-06-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into auxin recognition and efflux by Arabidopsis PIN1.
Nature, 609, 2022
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6DKW
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6GCN
 | | Truncated FtsH from A. aeolicus in R32 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALANINE, ATP-dependent zinc metalloprotease FtsH, ... | | Authors: | Uthoff, M, Baumann, U. | | Deposit date: | 2018-04-18 | | Release date: | 2018-08-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.949 Å) | | Cite: | Conformational flexibility of pore loop-1 gives insights into substrate translocation by the AAA+protease FtsH.
J. Struct. Biol., 204, 2018
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4XM7
 | | Anthrax toxin lethal factor with ligand-induced binding pocket | | Descriptor: | 1,2-ETHANEDIOL, Lethal factor, N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide, ... | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2015-01-14 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.
Febs Lett., 589, 2015
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9FXJ
 | | Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase in complex with PBD-150 | | Descriptor: | 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea, COBALT (II) ION, Glutaminyl-peptide cyclotransferase, ... | | Authors: | Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2024-07-01 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Metal Ion Binding to Human Glutaminyl Cyclase: A Structural Perspective.
Int J Mol Sci, 25, 2024
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9CD8
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6A8K
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9DU7
 | | KEAP1 BTB domain in complex with the covalent activator VVD-065 | | Descriptor: | 1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one, Kelch-like ECH-associated protein 1 | | Authors: | Bernard, S.M. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Suppression of NRF2-dependent cancer growth by a covalent allosteric molecular glue
Biorxiv, 2024
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5XJH
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5OH9
 | | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Thiazolidine-2,4-dione | | Descriptor: | 1,3-thiazolidine-2,4-dione, Cereblon isoform 4, ZINC ION | | Authors: | Boichenko, I, Albrecht, R, Lupas, A.N, Hernandez Alvarez, B, Hartmann, M.D. | | Deposit date: | 2017-07-14 | | Release date: | 2018-10-10 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemical Ligand Space of Cereblon.
Acs Omega, 3, 2018
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7XSD
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9D11
 | | Smarca2 Bromodomain in complex with compound 22 | | Descriptor: | (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-01-15 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Discovery of High-Affinity SMARCA2/4 Bromodomain Ligands and Development of Potent and Exceptionally Selective SMARCA2 PROTAC Degraders.
J.Med.Chem., 68, 2025
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4Q4M
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one | | Descriptor: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.621 Å) | | Cite: | 5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility
To be Published
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9DK8
 | | TRIF TIR Filament Cryo-EM Structure | | Descriptor: | TIR domain-containing adapter molecule 1 | | Authors: | Manik, M.K, Xiao, L, Wu, H. | | Deposit date: | 2024-09-08 | | Release date: | 2025-01-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis for TIR domain-mediated innate immune signaling by Toll-like receptor adaptors TRIF and TRAM.
Proc.Natl.Acad.Sci.USA, 122, 2025
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6XJO
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