6XDM
 
 | |
7PHZ
 | | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
|
|
6XUI
 | | Crystal structure of human phosphoglucose isomerase in complex with inhibitor | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-PHOSPHOARABINONIC ACID, GLYCEROL, ... | | Authors: | Li de la Sierra-Gallay, I, Ahmad, L, Plancqueel, S, van Tilbeurgh, H, Salmon, L. | | Deposit date: | 2020-01-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Novel N-substituted 5-phosphate-d-arabinonamide derivatives as strong inhibitors of phosphoglucose isomerases: Synthesis, structure-activity relationship and crystallographic studies.
Bioorg.Chem., 102, 2020
|
|
5XOP
 | | Crystal Structure of N-terminal domain EhCaBP1 EF-2 mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Calcium-binding protein 1 (EhCBP1), ... | | Authors: | Kumar, S, Gourinath, S. | | Deposit date: | 2017-05-30 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of calcium binding protein-1 from Entamoeba histolytica: a novel arrangement of EF hand motifs.
Proteins, 68, 2007
|
|
6OS9
 | | human Neurotensin Receptor 1 (hNTSR1) - Gi1 Protein Complex in canonical conformation (C state) | | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Kato, H.E, Zhang, Y, Kobilka, B.K, Skiniotis, G. | | Deposit date: | 2019-05-01 | | Release date: | 2019-07-10 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Conformational transitions of a neurotensin receptor 1-Gi1complex.
Nature, 572, 2019
|
|
8Z1S
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, CHLORIDE ION, Galectin-3 | | Authors: | Amit, K, Swetha, R, Ghosh, K. | | Deposit date: | 2024-04-11 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Atropisomerism Observed in Galactose-Based Monosaccharide Inhibitors of Galectin-3 Comprising 2-Methyl-4-phenyl-2,4-dihydro-3 H -1,2,4-triazole-3-thione.
J.Med.Chem., 67, 2024
|
|
6WRM
 | | The interaction of chlorido(1,5-cyclooctadiene)([4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1,3-dimethyl-1H-imidazol-3-ide])rhodium(I) with HEWL after 1 month | | Descriptor: | (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium, CHLORIDE ION, Lysozyme, ... | | Authors: | Sullivan, M.P, John, M, Hartinger, C.G, Goldstone, D.C. | | Deposit date: | 2020-04-29 | | Release date: | 2020-12-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Combined Spectroscopic and Protein Crystallography Study Reveals Protein Interactions of Rh I (NHC) Complexes at the Molecular Level.
Inorg.Chem., 59, 2020
|
|
8Z1T
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, CHLORIDE ION, Galectin-3 | | Authors: | Amit, K, Swetha, R, Ghosh, K. | | Deposit date: | 2024-04-12 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Atropisomerism Observed in Galactose-Based Monosaccharide Inhibitors of Galectin-3 Comprising 2-Methyl-4-phenyl-2,4-dihydro-3 H -1,2,4-triazole-3-thione.
J.Med.Chem., 67, 2024
|
|
6O5Y
 | | Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, Cytochrome P450 1A1, NITRATE ION, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2019-03-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Drug Metab.Dispos., 48, 2020
|
|
6QZG
 | |
7P98
 | | Cyclohex-1-ene-1-carboxyl-CoA dehydrogenase in a substrate-free state | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Short-chain acyl-CoA dehydrogenase | | Authors: | Ermler, U, Weidenweber, S, Boll, M. | | Deposit date: | 2021-07-26 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Chembiochem, 22, 2021
|
|
8Z25
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione, Galectin-3, MAGNESIUM ION | | Authors: | Amit, K, Swetha, R, Ghosh, K. | | Deposit date: | 2024-04-12 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Atropisomerism Observed in Galactose-Based Monosaccharide Inhibitors of Galectin-3 Comprising 2-Methyl-4-phenyl-2,4-dihydro-3 H -1,2,4-triazole-3-thione.
J.Med.Chem., 67, 2024
|
|
4XD1
 | | X-ray structure of the N-formyltransferase QdtF from Providencia alcalifaciens, W305A mutant, in the presence of TDP-Qui3N and N5-THF | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, ... | | Authors: | Thoden, J.B, Woodford, C.R, Holden, H.M. | | Deposit date: | 2014-12-18 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New Role for the Ankyrin Repeat Revealed by a Study of the N-Formyltransferase from Providencia alcalifaciens.
Biochemistry, 54, 2015
|
|
7RI2
 | |
8U0Z
 | | CRYSTAL STRUCTURE OF THE OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE DOMAIN OF Coffea arabica UMP SYNTHASE | | Descriptor: | 1,2-ETHANEDIOL, ANY 5'-MONOPHOSPHATE NUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hinojosa-Cruz, A, Diaz-Vilchis, A, Gonzalez-Segura, L. | | Deposit date: | 2023-08-29 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Structural and functional properties of uridine 5'-monophosphate synthase from Coffea arabica.
Int.J.Biol.Macromol., 259, 2024
|
|
6QPL
 | | Crystal structure of Spindlin1 in complex with the inhibitor MS31 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Johansson, C, Krojer, T, Xiong, Y, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).
J.Med.Chem., 62, 2019
|
|
4XKI
 | | Human Fibroblast Growth Factor - 1 (FGF-1) mutant S116R | | Descriptor: | Fibroblast growth factor 1, GLYCEROL, NONAETHYLENE GLYCOL, ... | | Authors: | Xia, X. | | Deposit date: | 2015-01-12 | | Release date: | 2016-01-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Biophysical characterizations of Fibroblast Growth Factor - 1 mutant with increased heparin binding affinity
To Be Published
|
|
6X1S
 | | Structure of pHis Fab (SC1-1) in complex with pHis mimetic peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, NM23-1-pTza peptide, SC1-1 Heavy chain, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Wilson, I.A, Hunter, T. | | Deposit date: | 2020-05-19 | | Release date: | 2021-02-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
5XIM
 | |
6OSA
 | | human Neurotensin Receptor 1 (hNTSR1) - Gi1 Protein Complex in non-canonical conformation (NC state) | | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Kato, H.E, Zhang, Y, Kobilka, B.K, Skiniotis, G. | | Deposit date: | 2019-05-01 | | Release date: | 2019-07-10 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Conformational transitions of a neurotensin receptor 1-Gi1complex.
Nature, 572, 2019
|
|
6QOB
 | |
6QOI
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 12 (2-Aminobenzothiazole) | | Descriptor: | 1,3-benzothiazol-2-amine, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
|
|
6QOQ
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 20 (6-Aminobenzothiazole) | | Descriptor: | 1,3-benzothiazol-6-amine, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
|
|
8DIZ
 | | Crystal structure of NavAb I119T as a basis for the human Nav1.7 Inherited Erythromelalgia I234T mutation | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Ion transport protein | | Authors: | Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A. | | Deposit date: | 2022-06-29 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for severe pain caused by mutations in the S4-S5 linkers of voltage-gated sodium channel Na V 1.7.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
6XIA
 | |
