8BLR
 
 | | G13D mutant of KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation | | Descriptor: | GTPase KRas, N-terminally processed, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Moche, M, Jungholm, O, Strandback, E, Ampah-Korsah, H, Nyman, T, Orwar, O. | | Deposit date: | 2022-11-10 | | Release date: | 2024-05-22 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody.
Sci Rep, 14, 2024
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6Q54
 | | Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(1-ethyl-4-hydroxy-1H-1,2,3-triazol-5-yl)propanoic acid at 1.4 A resolution | | Descriptor: | (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Moellerud, S, Temperini, P, Kastrup, J.S. | | Deposit date: | 2018-12-07 | | Release date: | 2019-04-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
J.Med.Chem., 62, 2019
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6Q60
 | | Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(2-methyl-5-hydroxy-2H-1,2,3-triazol-4-yl)propanoic acid at 1.55 A resolution | | Descriptor: | (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Moellerud, S, Temperini, P, Kastrup, J.S. | | Deposit date: | 2018-12-10 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
J.Med.Chem., 62, 2019
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8CO0
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8CN4
 | | Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-acetamido-2-chloranyl-benzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Georgiou, C, Brenk, R. | | Deposit date: | 2023-02-21 | | Release date: | 2024-01-10 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Towards new antibiotics: P. aeruginosa FabF ligands discovered by crystallographic fragment screening followed by hit expansion.
Eur.J.Med.Chem., 291, 2025
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8CNG
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8CPR
 | | G13D mutant of KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation crystallized in sodium potassium phosphate buffer | | Descriptor: | GTPase KRas, N-terminally processed, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Moche, M, Jungholm, O, Strandback, E, Ampah-Korsah, H, Nyman, T, Orwar, O. | | Deposit date: | 2023-03-03 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody.
Sci Rep, 14, 2024
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6EKI
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6EOL
 | | Human galectin-3c in complex with a galactose derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | | Authors: | Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T. | | Deposit date: | 2017-10-09 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
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6EXY
 | | Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol | | Descriptor: | GLYCEROL, Galectin-3 | | Authors: | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | | Deposit date: | 2017-11-10 | | Release date: | 2018-09-12 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
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6EZE
 | | The open conformation of E.coli Elongation Factor Tu in complex with GDPNP. | | Descriptor: | DI(HYDROXYETHYL)ETHER, Elongation factor Tu 2, GLYCEROL, ... | | Authors: | Johansen, J.S, Blaise, M, Thirup, S.S. | | Deposit date: | 2017-11-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | E. coli elongation factor Tu bound to a GTP analogue displays an open conformation equivalent to the GDP-bound form.
Nucleic Acids Res., 46, 2018
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6F29
 | | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A | | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2017-11-23 | | Release date: | 2018-02-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.
J. Med. Chem., 61, 2018
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1U8E
 | | HUMAN DIPEPTIDYL PEPTIDASE IV/CD26 MUTANT Y547F | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bjelke, J.R, Christensen, J, Branner, S, Wagtmann, N, Olsen, C, Kanstrup, A.B, Rasmussen, H.B. | | Deposit date: | 2004-08-05 | | Release date: | 2004-08-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Tyrosine 547 constitutes an essential part of the catalytic mechanism of dipeptidyl peptidase IV
J.Biol.Chem., 279, 2004
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6Y7U
 | | Structure of Chloroflexus aggregans Cagg_3753 LOV domain C85A A95P variant (CagFbFP) | | Descriptor: | FLAVIN MONONUCLEOTIDE, Multi-sensor hybrid histidine kinase | | Authors: | Remeeva, A, Nazarenko, V, Kovalev, K, Gordeliy, V, Gushchin, I. | | Deposit date: | 2020-03-02 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Effects of Proline Substitutions on the Thermostable LOV Domain from Chloroflexus aggregans
Crystals, 2020
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6TF6
 | | Human galectin-3c in complex with a galactose derivative | | Descriptor: | CHLORIDE ION, Galectin-3, ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide | | Authors: | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | | Deposit date: | 2019-11-13 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3.
Molecules, 24, 2019
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7ZYB
 | | BeKdgF with Ca | | Descriptor: | CALCIUM ION, Cupin, GLYCEROL | | Authors: | Fredslund, F, Teze, D, Welner, D.H. | | Deposit date: | 2022-05-24 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | BeKdgF with Ca
To Be Published
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8AMY
 | | High-resolution crystal structure of the Mu8.1 conotoxin from Conus Mucronatus | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICARBONATE ION, ... | | Authors: | Mueller, E, Hackney, C.M, Ellgaard, L, Morth, J.P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-resolution crystal structure of the Mu8.1 conotoxin from Conus mucronatus.
Acta Crystallogr.,Sect.F, 79, 2023
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6TBR
 | | Glycosylated AA13 Lytic polysaccharide monooxygenase from Aspergillus oryzae in P1 space group | | Descriptor: | AoAA13, ZINC ION | | Authors: | Frandsen, K.E.H, Muderspach, S.J, Tandrup, T, Poulsen, J.C.N, Lo Leggio, L. | | Deposit date: | 2019-11-04 | | Release date: | 2020-03-18 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Further structural studies of the lytic polysaccharide monooxygenase AoAA13 belonging to the starch-active AA13 family
Amylase, 3(1), 2019
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8ACI
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8ACF
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8BBP
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8BF3
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8BGM
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8BBH
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8CHE
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