7CND
 
 | | NCI-1 in complex with CRM1-Ran-RanBP1 | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, CRM1 isoform 1, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2020-07-31 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of the First Noncovalent Small-Molecule Inhibitor of CRM1.
J.Med.Chem., 64, 2021
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9INR
 | | Crystal structure of PIN1 in complex with inhibitor C3 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Zhang, L.J, Zhang, L.Y. | | Deposit date: | 2024-07-08 | | Release date: | 2024-09-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
J.Med.Chem., 67, 2024
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4H1O
 | | Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation | | Descriptor: | 1,2-ETHANEDIOL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y. | | Deposit date: | 2012-09-11 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation
To be Published
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2ZU6
 | | crystal structure of the eIF4A-PDCD4 complex | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Eukaryotic initiation factor 4A-I, ... | | Authors: | Cho, Y, Chang, J.H, Sohn, S.Y. | | Deposit date: | 2008-10-13 | | Release date: | 2009-02-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the eIF4A-PDCD4 complex
Proc.Natl.Acad.Sci.Usa, 106, 2009
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7C4S
 | | Sphingosine-1-phosphate receptor 3 with a natural ligand. | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Antibody Fab fragment heavy chain, Antibody Fab fragment light chain, ... | | Authors: | Iwata, S, Maeda, S, Luo, F, Nango, E, hirata, K, Asada, H. | | Deposit date: | 2020-05-18 | | Release date: | 2021-06-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Endogenous agonist-bound S1PR3 structure reveals determinants of G protein-subtype bias.
Sci Adv, 7, 2021
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9FMD
 | | Integrative model of the human post-catalytic spliceosome (P-complex) | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent RNA helicase DHX8, ... | | Authors: | Rothe, P, Plaschka, C, Vorlaender, M.K. | | Deposit date: | 2024-06-05 | | Release date: | 2024-07-10 | | Last modified: | 2024-12-11 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Mechanism for the initiation of spliceosome disassembly.
Nature, 632, 2024
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7NWL
 | | Cryo-EM structure of human integrin alpha5beta1 (open form) in complex with fibronectin and TS2/16 Fv-clasp | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Integrin alpha-5, ... | | Authors: | Schumacher, S, Dedden, D, Vazquez Nunez, R, Matoba, K, Takagi, J, Biertumpfel, C, Mizuno, N. | | Deposit date: | 2021-03-17 | | Release date: | 2021-06-02 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into integrin alpha 5 beta 1 opening by fibronectin ligand.
Sci Adv, 7, 2021
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1VM9
 | | The X-ray Structure of the cys84ala cys85ala double mutant of the [2Fe-2S] Ferredoxin subunit of Toluene-4-Monooxygenase from Pseudomonas Mendocina KR1 | | Descriptor: | 1,2-ETHANEDIOL, FE2/S2 (INORGANIC) CLUSTER, MAGNESIUM ION, ... | | Authors: | Wesenberg, G.E, Smith, D.W, Phillips Jr, G.N, Bingman, C.A, Allard, S.T.M, Moe, L.A, Fox, B.G, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2004-09-13 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure of T4moC, the Rieske-type ferredoxin component of toluene 4-monooxygenase.
Acta Crystallogr.,Sect.D, 62, 2006
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5O9Q
 | | Crystal structure of ScGas2 in complex with compound 6 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | | Deposit date: | 2017-06-20 | | Release date: | 2018-05-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
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6JAN
 | | Crystal structure of ABC transporter alpha-glycoside-binding mutant protein R356A in complex with maltose | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Gogoi, P. | | Deposit date: | 2019-01-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
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2OL1
 | | High Resolution Crystal Structures of Vaccinia Virus dUTPase | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Schormann, N, Chattopadhyay, D. | | Deposit date: | 2007-01-18 | | Release date: | 2007-05-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of vaccinia virus dUTPase and its nucleotide complexes.
Acta Crystallogr.,Sect.D, 63, 2007
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4AT4
 | | CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH EX429 | | Descriptor: | 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea, BDNF/NT-3 GROWTH FACTORS RECEPTOR | | Authors: | Bertrand, T, Kothe, M, Liu, J, Dupuy, A, Rak, A, Berne, P.F, Davis, S, Gladysheva, T, Valtre, C, Crenne, J.Y, Mathieu, M. | | Deposit date: | 2012-05-03 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
J.Mol.Biol., 423, 2012
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6D0Y
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6D1D
 | | Crystal structure of NDM-1 complexed with compound 6 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1I
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1VRP
 | | The 2.1 Structure of T. californica Creatine Kinase Complexed with the Transition-State Analogue Complex, ADP-Mg 2+ /NO3-/Creatine | | Descriptor: | (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID, ADENOSINE-5'-DIPHOSPHATE, Creatine Kinase, ... | | Authors: | Lahiri, S.D, Wang, P.F, Babbitt, P.C, McLeish, M.J, Kenyon, G.L, Allen, K.N. | | Deposit date: | 2005-04-25 | | Release date: | 2005-05-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The 2.1 A Structure of Torpedo californica Creatine Kinase Complexed with the ADP-Mg(2+)-NO3(-)-Creatine Transition-State Analogue Complex
Biochemistry, 41, 2002
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4AZF
 | | Human DYRK2 in complex with Leucettine L41 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, DYRK2 DUAL-SPECIFICITY TYROSINE-PHOSPHORYLATION REGULATED KINASE 2, ... | | Authors: | Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Tahtouh, T, Burgy, G, Durieu, E, Lozach, O, Cochet, C, Schmid, R.S, Lo, D.C, Delhommel, F, Carreaux, F, Bazureau, J.P, Meijer, L, Edwards, A, Bountra, C, Knapp, S. | | Deposit date: | 2012-06-25 | | Release date: | 2012-09-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Selectivity, Co-Crystal Structures and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
J.Med.Chem., 55, 2012
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7G1R
 | | Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(C=CS1)C(=O)OCC)NC(=O)C1=C(C(=O)O)CCC1 with IC50=1.4 microM | | Descriptor: | 2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.93 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
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7FXC
 | | Crystal Structure of human FABP4 in complex with 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one, i.e. SMILES N1(Cc2cc(c(cc2)Cl)Cl)S(=O)(=O)NC(=O)C=C1C with IC50=0.945 microM | | Descriptor: | 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Albrecht-Harry, A, 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
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4HN0
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6V74
 | | Crystal Structure of Human PKM2 in Complex with L-asparagine | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, ASPARAGINE, CHLORIDE ION, ... | | Authors: | Nandi, S, Dey, M. | | Deposit date: | 2019-12-07 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Biochemical and structural insights into how amino acids regulate pyruvate kinase muscle isoform 2.
J.Biol.Chem., 295, 2020
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4HU1
 | | Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-11-02 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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6M5M
 | | SPL-1 - GlcNAc complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, N-acetylglucosamine-specific lectin | | Authors: | Unno, H, Hatakeyama, T. | | Deposit date: | 2020-03-11 | | Release date: | 2020-06-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Novel carbohydrate-recognition mode of the invertebrate C-type lectin SPL-1 from Saxidomus purpuratus revealed by the GlcNAc-complex crystal in the presence of Ca2.
Acta Crystallogr.,Sect.F, 76, 2020
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7YPZ
 | | Zafirlukast in complex with CRM1-Ran-RanBP1 | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2022-08-05 | | Release date: | 2023-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Searching for Novel Noncovalent Nuclear Export Inhibitors through a Drug Repurposing Approach.
J.Med.Chem., 66, 2023
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7Y5W
 | | Cryo-EM structure of the left-handed Di-tetrasome | | Descriptor: | Histone H3.1, Histone H4, Widom 601 DNA (147-MER) | | Authors: | Liu, C.P, Yu, Z.Y, Yu, C, Xu, R.M. | | Deposit date: | 2022-06-17 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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