7QHG
 
 | | LIM domain kinase 2 (LIMK2) in complex with TH-470 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | Deposit date: | 2021-12-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
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3FP6
 | | Anionic trypsin in complex with bovine pancreatic trypsin inhibitor (BPTI) determined to the 1.49 A resolution limit | | Descriptor: | 1,2-ETHANEDIOL, Anionic trypsin-2, CALCIUM ION, ... | | Authors: | Zakharova, E, Horvath, M.P, Goldenberg, D.P. | | Deposit date: | 2009-01-04 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure of a serine protease poised to resynthesize a peptide bond.
Proc.Natl.Acad.Sci.USA, 106, 2009
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5C14
 | | Crystal structure of PECAM-1 D1D2 domain | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ... | | Authors: | Zhou, D, Paddock, C, Newman, P, Zhu, J. | | Deposit date: | 2015-06-12 | | Release date: | 2016-01-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for PECAM-1 homophilic binding.
Blood, 127, 2016
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7KKH
 | | P1A4 Fab in complex with ARS1620 | | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, P1A4 Fab Heavy Chain, P1A4 Fab Light Chain, ... | | Authors: | Basu, K, Rohweder, P.J, Zhang, Z, Bohn, M.-F, Shokat, K, Craik, C.S. | | Deposit date: | 2020-10-27 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A covalent inhibitor of K-Ras(G12C) induces MHC class I presentation of haptenated peptide neoepitopes targetable by immunotherapy.
Cancer Cell, 40, 2022
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5C80
 | | X-ray structure uridine phosphorylase from Vibrio cholerae in complex with uridine at 2.24 A resolution | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2015-06-25 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | X-ray structures of uridine phosphorylase from Vibrio cholerae in complexes with uridine, thymidine, uracil, thymine, and phosphate anion: Substrate specificity of bacterial uridine phosphorylases
Crystallography Reports, 61, 2016
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5LGO
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 15 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A. | | Deposit date: | 2016-07-07 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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5LH8
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 8 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | | Deposit date: | 2016-07-08 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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5DVX
 | | Crystal structure of the catalytic-domain of human carbonic anhydrase IX at 1.6 angstrom resolution | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Carbonic anhydrase 9, ... | | Authors: | Mahon, B.P, Socorro, L, Driscoll, J.M, McKenna, R. | | Deposit date: | 2015-09-21 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | The Structure of Carbonic Anhydrase IX Is Adapted for Low-pH Catalysis.
Biochemistry, 55, 2016
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5BN1
 | | Structure of Axe2-W215I, an acetyl xylan esterase from Geobacillus stearothermophilus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Acetyl xylan esterase, CHLORIDE ION, ... | | Authors: | Lansky, S, Alalouf, O, Shoham, Y, Shoham, G. | | Deposit date: | 2015-05-25 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A unique octameric structure of Axe2, an intracellular acetyl-xylooligosaccharide esterase from Geobacillus stearothermophilus
To Be Published
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7MQU
 | | The haddock model of GDP KRas in complex with promethazine using NMR chemical shift perturbations | | Descriptor: | (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, X, Gorfe, A.A, Putkey, J.P. | | Deposit date: | 2021-05-06 | | Release date: | 2022-05-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Antipsychotic phenothiazine drugs bind to KRAS in vitro.
J.Biomol.Nmr, 75, 2021
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5DY9
 | | Y68T Hfq from Methanococcus jannaschii in complex with AMP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Nikulin, A.D, Mikhailina, A.O, Lekontseva, N.V, Balobanov, V.A, Nikonova, E.Y, Tishchenko, S.V. | | Deposit date: | 2015-09-24 | | Release date: | 2016-09-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Characterization of RNA-binding properties of the archaeal Hfq-like protein from Methanococcus jannaschii.
J. Biomol. Struct. Dyn., 35, 2017
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3FP8
 | | Anionic trypsin variant S195A in complex with bovine pancreatic trypsin inhibitor (BPTI) determined to the 1.46 A resolution limit | | Descriptor: | 1,2-ETHANEDIOL, Anionic trypsin-2, CALCIUM ION, ... | | Authors: | Zakharova, E, Horvath, M.P, Goldenberg, D.P, Curtice, K. | | Deposit date: | 2009-01-04 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structure of a serine protease poised to resynthesize a peptide bond.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3UKW
 | | Mouse importin alpha: Bimax1 peptide complex | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bimax1 peptide, Importin subunit alpha-2 | | Authors: | Marfori, M, Forwood, J.K, Lonhienne, T.G, Kobe, B. | | Deposit date: | 2011-11-10 | | Release date: | 2012-10-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis of High-Affinity Nuclear Localization Signal Interactions with Importin-alpha
Traffic, 13, 2012
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5SJ9
 | | Crystal Structure of human phosphodiesterase 10 in complex with N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide | | Descriptor: | (4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SF6
 | | Crystal Structure of human phosphodiesterase 10 in complex with 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-N-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine | | Descriptor: | (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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8A5V
 | | Crystal structure of the human phosposerine aminotransferase (PSAT) | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Phosphoserine aminotransferase, SULFATE ION | | Authors: | Costanzi, E, Demitri, N, Ullah, R, Marchesan, F, Peracchi, A, Zangelmi, E, Storici, P, Campanini, B. | | Deposit date: | 2022-06-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | L-serine biosynthesis in the human central nervous system: Structure and function of phosphoserine aminotransferase.
Protein Sci., 32, 2023
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3O4C
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5SJ7
 | | Crystal Structure of human phosphodiesterase 10 in complex with 7-[(5-methyl-4-propan-2-yloxypyridin-2-yl)methylsulfanyl]-6H-imidazo[4,5-g][1,3]benzothiazole | | Descriptor: | 7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4HVQ
 | | X-ray crystal structure of FECU reconstituted 3-hydroxyanthranilate-3,4-dioxygenase from cupriavidus metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION | | Authors: | Liu, F, Chen, L, Liu, A. | | Deposit date: | 2012-11-06 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE.
J.Biol.Chem., 290, 2015
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4I4U
 | | BEL beta-trefoil complex with galactose | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BEL beta-trefoil, alpha-D-galactopyranose | | Authors: | Bovi, M, Cenci, L, Perduca, M, Capaldi, S, Carrizo, M.E, Civiero, L, Chiarelli, L.R, Galliano, M, Monaco, H.L. | | Deposit date: | 2012-11-28 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | BEL {beta}-trefoil: A novel lectin with antineoplastic properties in king bolete (Boletus edulis) mushrooms.
Glycobiology, 23, 2013
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3NSX
 | | The crystal structure of the The crystal structure of the D420A mutant of the alpha-glucosidase (FAMILY 31) from Ruminococcus obeum ATCC 29174 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, alpha-glucosidase | | Authors: | Tan, K, Tesar, C, Wilton, R, Keigher, L, Babnigg, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-07-02 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.569 Å) | | Cite: | The crystal structure of the The crystal structure of the D420A mutant of the alpha-glucosidase (FAMILY 31) from Ruminococcus obeum ATCC 29174
To be Published
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3O4B
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4I4R
 | | BEL beta-trefoil apo crystal form 4 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BEL-beta trefoil | | Authors: | Bovi, M, Cenci, L, Perduca, M, Capaldi, S, Carrizo, M.E, Civiero, L, Chiarelli, L.R, Galliano, M, Monaco, H.L. | | Deposit date: | 2012-11-28 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | BEL {beta}-trefoil: A novel lectin with antineoplastic properties in king bolete (Boletus edulis) mushrooms.
Glycobiology, 23, 2013
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3O4A
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4GQR
 | | Human Pancreatic alpha-amylase in complex with myricetin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CALCIUM ION, ... | | Authors: | Williams, L.K, Brayer, G.D. | | Deposit date: | 2012-08-23 | | Release date: | 2012-10-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target.
J.Med.Chem., 55, 2012
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