5T4V
| Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-08-30 | Release date: | 2017-02-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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7NCF
| Crystal structure of HIPK2 in complex with MU135 (compound 21e) | Descriptor: | 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine, Homeodomain-interacting protein kinase 2 | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-01-28 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core. Eur.J.Med.Chem., 215, 2021
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1BBX
| NON-SPECIFIC PROTEIN-DNA INTERACTIONS IN THE SSO7D-DNA COMPLEX, NMR, 1 STRUCTURE | Descriptor: | DNA (5'-D(*CP*TP*AP*GP*CP*GP*CP*GP*CP*TP*AP*G)-3'), DNA-BINDING PROTEIN 7D | Authors: | Agback, P, Baumann, H, Knapp, S, Ladenstein, R, Hard, T. | Deposit date: | 1998-04-24 | Release date: | 1998-10-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Architecture of Nonspecific Protein-DNA Interactions in the Sso7D-DNA Complex Nat.Struct.Biol., 5, 1998
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5TB6
| Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-11 | Release date: | 2016-10-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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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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1JAK
| Streptomyces plicatus beta-N-acetylhexosaminidase in Complex with (2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidinium chloride (IFG) | Descriptor: | (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | Authors: | Mark, B.L, Vocadlo, D.J, Zhao, D, Knapp, S, Withers, S.G, James, M.N. | Deposit date: | 2001-05-30 | Release date: | 2001-11-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Biochemical and structural assessment of the 1-N-azasugar GalNAc-isofagomine as a potent family 20 beta-N-acetylhexosaminidase inhibitor. J.Biol.Chem., 276, 2001
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8E04
| Structure of monomeric LRRK1 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 1 | Authors: | Reimer, J.M, Mathea, S, Chatterjee, D, Knapp, S, Leschziner, A.E. | Deposit date: | 2022-08-08 | Release date: | 2023-08-30 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of LRRK1 and mechanisms of autoinhibition and activation. Nat.Struct.Mol.Biol., 30, 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: | 2023-04-19 | 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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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: | 2023-04-19 | 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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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: | 2023-07-19 | 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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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: | 2023-07-19 | 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: | 2023-07-19 | 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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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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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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6FIC
| Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem | Descriptor: | 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide, Transcription initiation factor TFIID subunit 1 | Authors: | Mathea, S, Suh, J.L, Salah, E, Tallant, C, Siejka, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, James, L.I, Frye, S.V, Knapp, S. | Deposit date: | 2018-01-17 | Release date: | 2018-01-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem To Be Published
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6FDY
| Unc-51-Like Kinase 3 (ULK3) In Complex With Bosutinib | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Serine/threonine-protein kinase ULK3 | Authors: | Mathea, S, Salah, E, Moroglu, M, Scorah, A, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Knapp, S. | Deposit date: | 2017-12-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unc-51-Like Kinase 3 (ULK3) In Complex With Bosutinib To Be Published
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6FDZ
| Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib | Descriptor: | Momelotinib, Serine/threonine-protein kinase ULK3 | Authors: | Mathea, S, Salah, E, Moroglu, M, Scorah, A, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Knapp, S. | Deposit date: | 2017-12-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib To Be Published
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6Q8P
| Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-15 | Release date: | 2019-02-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis. Eur J Med Chem, 166, 2019
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6Q8K
| CLK1 with bound pyridoquinazoline | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | Authors: | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-14 | Release date: | 2019-02-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis. Eur J Med Chem, 166, 2019
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7QUE
| The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
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7QUF
| The STK17A (DRAK1) Kinase Domain Bound to CK156 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
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4XUA
| Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-01-25 | Release date: | 2015-03-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B. J.Med.Chem., 58, 2015
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4XUB
| Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-01-25 | Release date: | 2015-03-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B. J.Med.Chem., 58, 2015
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4Y8D
| Crystal structure of Cyclin-G associated kinase (GAK) complexed with selective 12i inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline, Cyclin-G-associated kinase, ... | Authors: | Chaikuad, A, Heroven, C, Nowak, R, De Jonghe, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-02-16 | Release date: | 2015-04-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective Inhibitors of Cyclin G Associated Kinase (GAK) as Anti-Hepatitis C Agents. J.Med.Chem., 58, 2015
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8QZD
| Soluble epoxide hydrolase in complex with Epoxykinin | Descriptor: | 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ... | Authors: | Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-27 | Release date: | 2024-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator. J.Med.Chem., 67, 2024
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