3ZH8
 
 | | A novel small molecule aPKC inhibitor | | Descriptor: | (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Kjaer, S, Purkiss, A.G, Kostelecky, B, Knowles, P.P, Soriano, E, Murray-Rust, J, McDonald, N.Q. | | Deposit date: | 2012-12-20 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.739 Å) | | Cite: | Adenosine-Binding Motif Mimicry and Cellular Effects of a Thieno[2,3-D]Pyrimidine-Based Chemical Inhibitor of Atypical Protein Kinase C Isozymes.
Biochem.J., 451, 2013
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2X2U
 | | First two Cadherin-like domains from Human RET | | Descriptor: | 1,4-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET, ... | | Authors: | Kjaer, S, Hanrahan, S, Purkiss-Trew, A.G, Totty, N, McDonald, N.Q. | | Deposit date: | 2010-01-15 | | Release date: | 2010-05-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mammal-restricted elements predispose human RET to folding impairment by HSCR mutations.
Nat. Struct. Mol. Biol., 17, 2010
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4UX8
 | | RET recognition of GDNF-GFRalpha1 ligand by a composite binding site promotes membrane-proximal self-association | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF FAMILY RECEPTOR ALPHA-1, ... | | Authors: | Goodman, K, Kjaer, S, Beuron, F, Knowles, P, Nawrotek, A, Burns, E, Purkiss, A, George, R, Santoro, M, Morris, E.P, McDonald, N.Q. | | Deposit date: | 2014-08-19 | | Release date: | 2014-10-01 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (24 Å) | | Cite: | Ret Recognition of Gdnf-Gfralpha1 Ligand by a Composite Binding Site Promotes Membrane-Proximal Self-Association.
Cell Rep., 8, 2014
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2X2K
 | | Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor | | Descriptor: | (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Knowles, P.P, Murray-Rust, J, Kjaer, S, McDonald, N.Q. | | Deposit date: | 2010-01-13 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Bioorg. Med. Chem., 18, 2010
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2X2M
 | | Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor | | Descriptor: | (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Knowles, P.P, Murray-Rust, J, Kjaer, S, McDonald, N.Q. | | Deposit date: | 2010-01-13 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Bioorg. Med. Chem., 18, 2010
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2X2L
 | | Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor | | Descriptor: | (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Knowles, P.P, Murray-Rust, J, Kjaer, S, McDonald, N.Q. | | Deposit date: | 2010-01-13 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Bioorg. Med. Chem., 18, 2010
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4BG6
 | | 14-3-3 interaction with Rnd3 prenyl-phosphorylation motif | | Descriptor: | 14-3-3 PROTEIN ZETA/DELTA, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, FARNESYL, ... | | Authors: | Riou, P, Kjaer, S, Purkiss, A, O'Reilly, N, McDonald, N.Q. | | Deposit date: | 2013-03-23 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 14-3-3 Proteins Interact with a Hybrid Prenyl-Phosphorylation Motif to Inhibit G Proteins.
Cell(Cambridge,Mass.), 153, 2013
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6ZVQ
 | | Complex between SMAD2 MH2 domain and peptide from Ski corepressor | | Descriptor: | D(-)-TARTARIC ACID, GLYCEROL, Mothers against decapentaplegic homolog 2, ... | | Authors: | Purkiss, A.G, Kjaer, S, George, R, Hill, C.S. | | Deposit date: | 2020-07-27 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Mutations in SKI in Shprintzen-Goldberg syndrome lead to attenuated TGF-beta responses through SKI stabilization.
Elife, 10, 2021
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1ZFU
 | | Plectasin:A peptide antibiotic with therapeutic potential from a saprophytic fungus | | Descriptor: | Plectasin | | Authors: | Mygind, P.H, Fischer, R.L, Schnorr, K, Hansen, M.T, Sonksen, C.P, Ludvigsen, S, Raventos, D, Buskov, S, Christensen, B, De Maria, L, Taboureau, O, Yaver, D, Elvig-Jorgensen, S.G, Sorensen, M.V, Christensen, B.E, Kjaerulf, S, Frimodt-Moller, N, Lehrer, R.I, Zasloff, M, Kristensen, H.H. | | Deposit date: | 2005-04-20 | | Release date: | 2005-10-18 | | Last modified: | 2021-10-27 | | Method: | SOLUTION NMR | | Cite: | Plectasin is a peptide antibiotic with therapeutic potential from a saprophytic fungus.
Nature, 437, 2005
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3J82
 | | Electron cryo-microscopy of DNGR-1 in complex with F-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, cytoplasmic 1, ... | | Authors: | Hanc, P, Fujii, T, Yamada, Y, Huotari, J, Schulz, O, Ahrens, S, Kjaer, S, Way, M, Namba, K, Reis e Sousa, C. | | Deposit date: | 2014-09-25 | | Release date: | 2015-05-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (7.7 Å) | | Cite: | Structure of the Complex of F-Actin and DNGR-1, a C-Type Lectin Receptor Involved in Dendritic Cell Cross-Presentation of Dead Cell-Associated Antigens.
Immunity, 42, 2015
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5HOG
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7PJR
 | | Notum_ARUK3000438 | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-24 | | Release date: | 2022-09-07 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7PK3
 | | Notum_ARUK3001185 | | Descriptor: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7PKV
 | | Notum_Inhibitor ARUK3000223 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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7NT9
 | | Trimeric SARS-CoV-2 spike ectodomain in complex with biliverdin (closed conformation) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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7NTA
 | | Trimeric SARS-CoV-2 spike ectodomain in complex with biliverdin (one RBD erect) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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7NTC
 | | Trimeric SARS-CoV-2 spike ectodomain bound to P008_056 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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2IVV
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with the inhibitor PP1 | | Descriptor: | 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET PRECURSOR | | Authors: | Knowles, P.P, Murray-Rust, J, McDonald, N.Q. | | Deposit date: | 2006-06-16 | | Release date: | 2006-08-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure and chemical inhibition of the RET tyrosine kinase domain.
J. Biol. Chem., 281, 2006
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2IVU
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2IVS
 | | Crystal structure of non-phosphorylated RET tyrosine kinase domain | | Descriptor: | 2',3'- cyclic AMP, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Knowles, P.P, Murray-Rust, J, McDonald, N.Q. | | Deposit date: | 2006-06-16 | | Release date: | 2006-08-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and Chemical Inhibition of the Ret Tyrosine Kinase Domain.
J.Biol.Chem., 281, 2006
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2IVT
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6ZVL
 | | ARUK3000263 complex with Notum | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one, ... | | Authors: | Zhao, Y, Ruza, R. | | Deposit date: | 2020-07-24 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
J.Med.Chem., 63, 2020
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6ZUV
 | | Notum fragment 286 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-07-23 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
J.Med.Chem., 63, 2020
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7QFV
 | | Crystal structure of KLK6 in complex with compound 17a | | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Ser(Z)-Dht-Arg-DPP), Kallikrein-6 | | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | | Deposit date: | 2021-12-06 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion.
J.Am.Chem.Soc., 144, 2022
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7QFT
 | | Crystal structure of KLK6 in complex with compound 16a | | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Cha-Dht-Arg-DPP), Kallikrein-6 | | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | | Deposit date: | 2021-12-06 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion.
J.Am.Chem.Soc., 144, 2022
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