8J6O
 
 | | transport T2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Green fluorescent protein (Fragment),SID1 transmembrane family member 2, ... | | Authors: | Jiang, D.H, Zhang, J.T. | | Deposit date: | 2023-04-26 | | Release date: | 2024-05-01 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Structural insights into double-stranded RNA recognition and transport by SID-1.
Nat.Struct.Mol.Biol., 31, 2024
|
|
6V1J
 | | Structure of KPC-2 bound to QPX7728 at 1.30 A | | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2019-11-20 | | Release date: | 2020-03-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases.
J.Med.Chem., 63, 2020
|
|
6FWU
 | | Crystal structure of human wild type beta-1,4-galactosyltransferase-1 (B4GalT1) in apo-closed dimeric form | | Descriptor: | Beta-1,4-galactosyltransferase 1, NITRATE ION | | Authors: | Harrus, D, Kellokumpu, S, Glumoff, T. | | Deposit date: | 2018-03-07 | | Release date: | 2018-10-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The dimeric structure of wild-type human glycosyltransferase B4GalT1.
PLoS ONE, 13, 2018
|
|
4KWN
 | | A new stabilizing water structure at the substrate binding site in ribosome inactivating protein from Momordica balsamina at 1.80 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, rRNA N-glycosidase | | Authors: | Yamini, S, Pandey, S, Singh, A, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2013-05-24 | | Release date: | 2013-06-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A new stabilizing water structure at the substrate binding site in ribosome inactivating protein from Momordica balsamina at 1.80 A resolution
To be Published
|
|
4UO0
 | | Structure of the A_Equine_Richmond_07 H3 haemagglutinin | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vachieri, S.G, Collins, P.J, Haire, L.F, Ogrodowicz, R.W, Martin, S.R, Walker, P.A, Xiong, X, Gamblin, S.J, Skehel, J.J. | | Deposit date: | 2014-05-31 | | Release date: | 2014-07-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Recent Evolution of Equine Influenza and the Origin of Canine Influenza.
Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4YZM
 | | Humanized Roco4 bound to LRRK2-In1 | | Descriptor: | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MAGNESIUM ION, Probable serine/threonine-protein kinase roco4 | | Authors: | Gilsbach, B.K, Messias, A.C, Ito, G, Sattler, M, Alessi, D.R, Wittinghofer, A, Kortholt, A. | | Deposit date: | 2015-03-25 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Characterization of LRRK2 Inhibitors.
J.Med.Chem., 58, 2015
|
|
7FZD
 | | Crystal Structure of human FABP4 in complex with 3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid, i.e. SMILES [C@@H]12C(=NO[C@@H]1C[C@H](C2)C(=O)O)c1ccc(cc1)Cl with IC50=6.1 microM | | Descriptor: | (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid, (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Canesso, R, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
7FWA
 | | Crystal Structure of human FABP4 in complex with 5-[(4-chloroanilino)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES N12C(=NC(=N1)c1ccccc1)NC(=CC2=O)CNc1ccc(Cl)cc1 with IC50=0.683 microM | | Descriptor: | (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
7FX1
 | | Crystal Structure of human FABP4 in complex with 2-(3-phenyl-4-piperidin-1-ylphenyl)acetic acid, i.e. SMILES c1(c(N2CCCCC2)ccc(c1)CC(=O)O)c1ccccc1 with IC50=0.252291 microM | | Descriptor: | Fatty acid-binding protein, adipocyte, SULFATE ION, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Pfister, R, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
4LKQ
 | | Crystal structure of PDE10A2 with fragment ZT017 | | Descriptor: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-08 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
|
|
2W5Q
 | | Structure-based mechanism of lipoteichoic acid synthesis by Staphylococcus aureus LtaS. | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, PROCESSED GLYCEROL PHOSPHATE LIPOTEICHOIC ACID SYNTHASE | | Authors: | Lu, D, Wormann, M.E, Zhang, X, Scheewind, O, Grundling, A, Freemont, P.S. | | Deposit date: | 2008-12-11 | | Release date: | 2009-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Mechanism of Lipoteichoic Acid Synthesis by Staphylococcus Aureus Ltas.
Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
5DLA
 | | Structure of Tetragonal Lysozyme solved by UWO Students | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | | Authors: | Bednarski, R, Cirricione, N, Greco, A, Hodgson, R, Kent, S, McGowan, J, Notherm, B, Patt, M, Vue, L, Bianchetti, C.M. | | Deposit date: | 2015-09-04 | | Release date: | 2015-09-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Structure of Tetragonal Lysozyme in complex with Iodine solved by UWO Students
To Be Published
|
|
5O9X
 | | Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutate S69A in complex with glucose1,6bisphosphate | | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Raimi, O.G, Hurtado-Guerrero, R. | | Deposit date: | 2017-06-20 | | Release date: | 2018-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase.
Biochem. J., 475, 2018
|
|
7G13
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.119472 microM | | Descriptor: | 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
6LZY
 | | Structure of Phytolacca americana UGT3 with 18-crown-6 | | Descriptor: | 1,2-ETHANEDIOL, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, BROMIDE ION, ... | | Authors: | Maharjan, R, Fukuda, Y, Nakayama, T, Nakayama, T, Hamada, H, Ozaki, S, Inoue, T. | | Deposit date: | 2020-02-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crown-ether-mediated crystal structures of the glycosyltransferase PaGT3 from Phytolacca americana.
Acta Crystallogr D Struct Biol, 76, 2020
|
|
2WD1
 | | Human c-Met Kinase in complex with azaindole inhibitor | | Descriptor: | 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE, GAMMA-BUTYROLACTONE, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | Porter, J, Lumb, S, Franklin, R.J, Gascon-Simorte, J.M, Calmiano, M, Le Riche, K, Lallemand, B, Keyaerts, J, Edwards, H, Maloney, A, Delgado, J, King, L, Foley, A, Lecomte, F, Reuberson, J, Meier, C, Batchelor, M. | | Deposit date: | 2009-03-19 | | Release date: | 2009-04-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 4-Azaindoles as Novel Inhibitors of C- met Kinase.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
6CEH
 | | Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | | Descriptor: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | | Deposit date: | 2018-02-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology.
ACS Med Chem Lett, 9, 2018
|
|
5O45
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | PHE-MEA-9KK-SAR-ASP-VAL-MEA-TYR-SAR-TRP-TYR-LEU-CCS-GLY-NH2, Programmed cell death 1 ligand 1 | | Authors: | Magiera, K, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-05-26 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
7G07
 | | Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.0174352 microM | | Descriptor: | 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
7FZB
 | | Crystal Structure of human FABP4 in complex with 2-[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid, i.e. SMILES C1(=NC(=C(O1)C)CC(=O)O)C1(CCCCC1)C with IC50=2.9 microM | | Descriptor: | FORMIC ACID, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Fischer, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
7G0A
 | | Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NNC(=O)O1)c1ccccc1)Cl with IC50=0.070 microM | | Descriptor: | (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
|
|
5HD7
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
|
|
9GOX
 | | Crystal structure of Fab B6-D9 in complex with CD38 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Dreyfus, C, Freier, R. | | Deposit date: | 2024-09-06 | | Release date: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Biparatopic binding of ISB 1442 to CD38 in trans enables increased cell antibody density and increased avidity.
Mabs, 17, 2025
|
|
3K28
 | | Crystal Structure of a glutamate-1-semialdehyde aminotransferase from Bacillus anthracis with bound Pyridoxal 5'Phosphate | | Descriptor: | CALCIUM ION, CHLORIDE ION, Glutamate-1-semialdehyde 2,1-aminomutase 2, ... | | Authors: | Sharma, S.S, Brunzelle, J.S, Wawrzak, Z, Skarina, T, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-09-29 | | Release date: | 2010-01-19 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of a glutamate-1-semialdehyde aminotransferase from Bacillus anthracis with bound Pyridoxal 5'Phosphate
To be Published
|
|
1LIC
 | |
