5QI2
 
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a | | Descriptor: | 1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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8ATZ
 | | Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | | Descriptor: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8ATY
 | | Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8S76
 | | Soluble epoxide hydrolase in complex with PROTAC JSF67 | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Soluble epoxide hydrolase in complex with PROTAC JSF67
To Be Published
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8S77
 | | Soluble epoxide hydrolase in complex with PROTAC JSF234 | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Soluble epoxide hydrolase in complex with PROTAC JSF234
To Be Published
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8S75
 | | Soluble epoxide hydrolase in complex with PROTAC FL412 | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, TETRAETHYLENE GLYCOL, ... | | Authors: | Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Soluble epoxide hydrolase in complex with PROTAC FL412
To Be Published
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8BZJ
 | | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-12-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8C7Y
 | | Crystal structure of BRAF V600E in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8C7X
 | | Crystal structure of BRAF in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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9HHW
 | | Crystal structure of TTBK1 with a covalent compound GCL95 | | Descriptor: | Tau-tubulin kinase 1, ~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide | | Authors: | Wang, G, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-22 | | Release date: | 2025-01-08 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6I5K
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | | Descriptor: | 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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8CPH
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPI
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPJ
 | | Crystal structure of PPAR gamma (PPARG) in an inactive form | | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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6I5H
 | | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, ... | | Authors: | Schroeder, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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5MUF
 | | Crystal structure of human phosphoglycerate mutase family member 5 (PGAM5) in its enzymatically active dodecameric form induced by the presence of the N-terminal WDPNWD motif | | Descriptor: | PHOSPHATE ION, Serine/threonine-protein phosphatase PGAM5, mitochondrial | | Authors: | Chaikuad, A, Alfano, I, Picaud, S, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.
Structure, 25, 2017
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9F31
 | | Crystal structure of MELK with a covalent compound GCL 99 | | Descriptor: | Maternal embryonic leucine zipper kinase, N-[4-(1H-indazol-5-yl)phenyl]propanamide | | Authors: | Wang, G.Q, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-24 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6I5L
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | | Descriptor: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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6I5I
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound 12h | | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine, Dual specificity protein kinase CLK1 | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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1R0P
 | | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met in complex with the microbial alkaloid K-252a | | Descriptor: | Hepatocyte growth factor receptor, K-252A | | Authors: | Schiering, N, Knapp, S, Marconi, M, Flocco, M.M, Cui, J, Perego, R, Rusconi, L, Cristiani, C. | | Deposit date: | 2003-09-22 | | Release date: | 2003-10-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met and its complex with the microbial alkaloid K-252a
Proc.Natl.Acad.Sci.USA, 100, 2003
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7Q8T
 | | Crystal structure of NAMPT bound to ligand TSY535(compound 9a) | | Descriptor: | Nicotinamide phosphoribosyltransferase, SULFATE ION, [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Kraemer, A, Tang, S, Butterworth, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Chemistry-led investigations into the mode of action of NAMPT activators, resulting in the discovery of non-pyridyl class NAMPT activators.
Acta Pharm Sin B, 13, 2023
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1R1W
 | | CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET | | Descriptor: | HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | Schiering, N, Knapp, S, Marconi, M, Flocco, M.M, Cui, J, Perego, R, Rusconi, L, Cristiani, C. | | Deposit date: | 2003-09-25 | | Release date: | 2003-10-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met and its complex with the microbial alkaloid K-252a
Proc.Natl.Acad.Sci.USA, 100, 2003
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3LM5
 | | Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Serine/threonine-protein kinase 17B | | Authors: | Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, Carpenter, L, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
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2CDZ
 | | CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 IN COMPLEX WITH CGP74514A | | Descriptor: | CHLORIDE ION, N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE, SERINE/THREONINE-PROTEIN KINASE PAK 4, ... | | Authors: | Debreczeni, J.E, Ugochukwu, E, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2006-01-31 | | Release date: | 2006-02-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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8R5C
 | | Crystal structure of human TRIM7 PRYSPRY domain bound to (2-(1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine | | Descriptor: | (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, ... | | Authors: | Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-11-16 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A C-Degron Structure-Based Approach for the Development of Ligands Targeting the E3 Ligase TRIM7.
Acs Chem.Biol., 19, 2024
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