8V6W
 
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6N77
 | | Structure of the human JAK1 kinase domain with compound 15 | | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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7QAD
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Oxazepane hydrochloride | | Descriptor: | 1,4-oxazepane, Cholinephosphate cytidylyltransferase, Guanidinium | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2021-11-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
To Be Published
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8YE6
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6ZWF
 | | Neisseria gonorrhoeae transaldolase | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, CITRIC ACID, ... | | Authors: | Rabe von Pappenheim, F, Wensien, M, Funk, L.-M, Sautner, V, Tittmann, K. | | Deposit date: | 2020-07-28 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | A lysine-cysteine redox switch with an NOS bridge regulates enzyme function.
Nature, 593, 2021
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6MK5
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6VH6
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8UIH
 | | anti-Phosphohistidine Fab hSC44.ck.20 with 3pTza peptide | | Descriptor: | 1,2-ETHANEDIOL, 3ptza peptide, hSC44.ck.20 Fab heavy chain, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Hunter, T, Wilson, I.A. | | Deposit date: | 2023-10-10 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Using phage display for rational engineering of a higher affinity humanized 3' phosphohistidine-specific antibody.
Biorxiv, 2024
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8UHJ
 | | anti-Phosphohistidine Fab hSC44.ck.20.N32F | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, hSC44.ck.20.N32F Fab light chain, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Hunter, T, Wilson, I.A. | | Deposit date: | 2023-10-09 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Using phage display for rational engineering of a higher affinity humanized 3' phosphohistidine-specific antibody.
Biorxiv, 2024
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8UHN
 | | anti-Phosphohistidine Fab hSC44.ck.20.N32F with 3pHis peptide | | Descriptor: | 1,2-ETHANEDIOL, 3pHis peptide, ACETATE ION, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Hunter, T, Wilson, I.A. | | Deposit date: | 2023-10-09 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Using phage display for rational engineering of a higher affinity humanized 3' phosphohistidine-specific antibody.
Biorxiv, 2024
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8UJI
 | | anti-Phosphohistidine Fab hSC44.ck with 3pTza peptide | | Descriptor: | 1,2-ETHANEDIOL, 3-pTza peptide, hSC44.CK Fab heavy chain, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Hunter, T, Wilson, I.A. | | Deposit date: | 2023-10-11 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Using phage display for rational engineering of a higher affinity humanized 3' phosphohistidine-specific antibody.
Biorxiv, 2024
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7ZAC
 | | Sam68 | | Descriptor: | 1,2-ETHANEDIOL, KHDR1 protein, NITRATE ION | | Authors: | Nadal, M, Fuentes-Prior, P. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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9J1E
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8JKR
 | | SP1746 in complex with UMP | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, GLYCEROL, ... | | Authors: | Jin, Y, Niu, L, Ke, J. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-08 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 32, 2024
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4W9F
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 5) | | Descriptor: | (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | van Molle, I, Hewitt, S, Galdeano, C, Gadd, M.S, Ciulli, A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
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8QV1
 | | Hexameric HIV-1 CA in complex with DDD01728505 | | Descriptor: | Spacer peptide 1, methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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6XLZ
 | | Structure of NHP D11A.F2 Fab in complex with 16055 V2b peptide | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Envelope glycoprotein gp160, NHP_D11A.F2_Fab_Heavy_chain, ... | | Authors: | Aljedani, S, Rodarte, J, Liban, T, Pancera, M. | | Deposit date: | 2020-06-29 | | Release date: | 2021-07-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structurally related but genetically unrelated antibody lineages converge on an immunodominant HIV-1 Env neutralizing determinant following trimer immunization.
Plos Pathog., 17, 2021
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7QTY
 | | X-ray structure of FAD domain of NqrF of Klebsiella pneumoniae | | Descriptor: | 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Stegmann, D, Steuber, J, Fritz, G. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Acta Crystallogr D Struct Biol, 78, 2022
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4WID
 | | Crystal structure of the immediate-early 1 protein (IE1) at 2.31 angstrom (tetragonal form after crystal dehydration) | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, RhUL123 | | Authors: | Klingl, S, Scherer, M, Sevvana, M, Muller, Y.A, Stamminger, T. | | Deposit date: | 2014-09-25 | | Release date: | 2014-10-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal Structure of Cytomegalovirus IE1 Protein Reveals Targeting of TRIM Family Member PML via Coiled-Coil Interactions.
Plos Pathog., 10, 2014
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8E0W
 | | Crystal structure of mouse APCDD1 in P1 space group | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hsieh, F.L, Chang, T.H, Gabelli, S.B, Nathans, J. | | Deposit date: | 2022-08-09 | | Release date: | 2023-05-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8QZN
 | | DARPin-Armadillo fusion protein with a selected Tyrosin pocket binding to the fused target peptide | | Descriptor: | 1,2-ETHANEDIOL, DARPin-Armadillo fusion protein with Tyrosin pocket and linked target peptide, SULFATE ION | | Authors: | Stark, Y, Menard, F, Jeliazkov, J, Ernst, P, Chembath, A, Ashraf, M, Hine, A, Plueckthun, A. | | Deposit date: | 2023-10-27 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Modular binder technology by NGS-aided, high-resolution selection in yeast of designed armadillo modules.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5J1O
 | | Excited state (Bound-like) sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat | | Descriptor: | Apical region (29mer) of the HIV-1 TAR element, Cyclic peptide mimetic of Tat | | Authors: | Borkar, A.N, Bardaro, M.F, Varani, G, Vendruscolo, M. | | Deposit date: | 2016-03-29 | | Release date: | 2016-06-08 | | Last modified: | 2024-10-23 | | Method: | SOLUTION NMR | | Cite: | Structure of a low-population binding intermediate in protein-RNA recognition.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8W0R
 | | Human EBP complexed with compound 1 | | Descriptor: | 1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one, 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2024-02-14 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Discovery and Optimization of Selective Brain-Penetrant EBP Inhibitors that Enhance Oligodendrocyte Formation.
J.Med.Chem., 67, 2024
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8GKQ
 | | Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | | Descriptor: | 1,2-ETHANEDIOL, Alkaline protease 1, CALCIUM ION, ... | | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | | Deposit date: | 2023-03-20 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision.
Sci Rep, 13, 2023
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