8C6Q
 
 | | Fragment screening hit II bound to endothiapepsin | | Descriptor: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C70
 | | Pyrrolidine fragment 1 bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C71
 | | Pyrrolidine fragment 5b bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C72
 | | Pyrrolidine fragment 10b bound to endothiapepsin | | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C74
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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3F3T
 | | Kinase domain of cSrc in complex with inhibitor RL38 (Type III) | | Descriptor: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Klueter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new screening assay for allosteric inhibitors of cSrc
Nat.Chem.Biol., 5, 2009
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3F3U
 | | Kinase domain of cSrc in complex with inhibitor RL37 (Type III) | | Descriptor: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Klueter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new screening assay for allosteric inhibitors of cSrc
Nat.Chem.Biol., 5, 2009
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3F3V
 | | Kinase domain of cSrc in complex with inhibitor RL45 (Type II) | | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
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3F3W
 | | Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) | | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
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8PQC
 | | c-KIT kinase domain in complex with avapritinib derivative 9 | | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Kleinboelting, S.B, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQH
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib | | Descriptor: | Avapritinib, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQI
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQE
 | | c-KIT kinase domain in complex with avapritinib derivative 11 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQ9
 | | c-KIT kinase domain in complex with avapritinib | | Descriptor: | Avapritinib, Mast/stem cell growth factor receptor Kit, SULFATE ION | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQG
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8PQJ
 | | PDGFRA wild-type kinase domain | | Descriptor: | Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQB
 | | c-KIT kinase domain in complex with avapritinib derivative 8 | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQA
 | | c-KIT kinase domain in complex with avapritinib derivative 4 | | Descriptor: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQD
 | | c-KIT kinase domain in complex with avapritinib derivative 10 | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQF
 | | c-KIT kinase domain in complex with avapritinib derivative 12 | | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQK
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7A6I
 | | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6K
 | | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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