6I83
 
 | | Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366 | | Descriptor: | 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | | Deposit date: | 2018-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
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8XVX
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6UXP
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol | | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), Bcl-2 homologous antagonist/killer, GLYCEROL | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.492 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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9OF2
 | | Dimer of HIF-2a-ARNT Heterodimers Complexed on 51-bp HRE/HAS | | Descriptor: | 51-nt Hypoxia Response Element (Forward), 51-nt Hypoxia Response Element (Reverse), Aryl hydrocarbon receptor nuclear translocator, ... | | Authors: | Closson, J.D, Xu, X, Gardner, K.H. | | Deposit date: | 2025-04-29 | | Release date: | 2025-06-11 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Context-Dependent Variability Of HIF Heterodimers Influences Interactions With Macromolecular And Small Molecule Partners.
Biorxiv, 2025
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6UYB
 | | Crystal structure of TEAD2 bound to Compound 1 | | Descriptor: | (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | | Authors: | Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N. | | Deposit date: | 2019-11-12 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
Cell Rep, 31, 2020
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5UNH
 | | Synchrotron structure of human angiotensin II type 2 receptor in complex with compound 2 (N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'- biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide) | | Descriptor: | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide, Soluble cytochrome b562,Type-2 angiotensin II receptor | | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | | Deposit date: | 2017-01-30 | | Release date: | 2017-04-05 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
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4ZNW
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 4-Bromo-substituted OBHS derivative | | Descriptor: | 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor, Nuclear receptor-interacting peptide | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-05-05 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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9EZV
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8YHP
 | | Structure of the PGK1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, Phosphoglycerate kinase 1 | | Authors: | Wang, F, Cheng, W, Lv, Z, Ju, C, Wang, J. | | Deposit date: | 2024-02-28 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the PGK1 from Biortus.
To Be Published
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4ZOJ
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4GR8
 | | Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470C | | Descriptor: | CALCIUM ION, IMIDAZOLE, Macrophage metalloelastase, ... | | Authors: | Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V. | | Deposit date: | 2012-08-24 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
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9EZW
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4GTT
 | | Engineered RabGGTase in complex with BMS analogue 12 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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9F8M
 | | Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-(propylamino)phenyl]methanone | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Phenazine biosynthesis protein A/B, ... | | Authors: | Zimmermann, M, Thiemann, M, Kunick, C, Blankenfeldt, W. | | Deposit date: | 2024-05-06 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | From Bones to Bugs: Structure-Based Development of Raloxifene-Derived Pathoblockers That Inhibit Pyocyanin Production in Pseudomonas aeruginosa.
J.Med.Chem., 68, 2025
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9F4W
 | | UP1 in complex with Z54508609 | | Descriptor: | 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-ray fragment screening.
J.Biol.Chem., 301, 2025
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5H9S
 | | Crystal Structure of Human Galectin-7 in Complex with TAZTDG | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, Galectin-7 | | Authors: | Hsieh, T.J, Lin, H.Y, Lin, C.H. | | Deposit date: | 2015-12-29 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors
Sci Rep, 6, 2016
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9F4D
 | | UP1 in complex with Z1203107138 | | Descriptor: | 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-27 | | Release date: | 2024-05-08 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-ray fragment screening.
J.Biol.Chem., 301, 2025
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9F54
 | | UP1 in complex with EN300-197154 | | Descriptor: | 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-ray fragment screening.
J.Biol.Chem., 301, 2025
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7VRS
 | | The complex of Acyltransferase and Acyl Carrier Protein Domains from module 9 of Salinomycin Polyketide Synthase | | Descriptor: | 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione), 4'-PHOSPHOPANTETHEINE, Type I modular polyketide synthase | | Authors: | Feng, Y, Zheng, J. | | Deposit date: | 2021-10-24 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural visualization of transient interactions between the cis-acting acyltransferase and acyl carrier protein of the salinomycin modular polyketide synthase.
Acta Crystallogr D Struct Biol, 78, 2022
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9F4Y
 | | UP1 in complex with Z90120418 | | Descriptor: | 1-(3,4,5-trimethoxyphenyl)methanamine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | | Authors: | Dunnett, L, Prischi, F. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-08 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-ray fragment screening.
J.Biol.Chem., 301, 2025
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8Y2H
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9F63
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3C4E
 | | Pim-1 Kinase Domain in Complex with 3-aminophenyl-7-azaindole | | Descriptor: | IMIDAZOLE, N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Zhang, K.Y.J, Wang, W. | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Proc.Natl.Acad.Sci.Usa, 105, 2008
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6INK
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-25 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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4W8S
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