9EZ3
 
 | | Crystal structure of human CLK3 bound to RN129 | | Descriptor: | 1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea, Dual specificity protein kinase CLK3, SULFATE ION | | Authors: | Kraemer, A, Raig, N, Knapp, S. | | Deposit date: | 2024-04-10 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human CLK3 bound to RN129
To Be Published
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9FR2
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9FLO
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU2181 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to MU2181
To Be Published
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9FLQ
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU1959 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, ... | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to MU1959
To Be Published
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9FLT
 | | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920
To Be Published
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9FYF
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with TR06772818 | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-07-03 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with TR06772818
To Be Published
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7QHG
 | | LIM domain kinase 2 (LIMK2) in complex with TH-470 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | Deposit date: | 2021-12-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
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6TSG
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC | | Descriptor: | 3,3',5,5'-TETRAIODOTHYROACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Gellrich, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPAR gamma.
J.Med.Chem., 63, 2020
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6TUA
 | | The RYK Pseudokinase Domain | | Descriptor: | SULFATE ION, Tyrosine-protein kinase RYK | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Shin, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2020-01-04 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Mol.Cell, 79, 2020
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6TU9
 | | The ROR1 Pseudokinase Domain Bound To Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Inactive tyrosine-protein kinase transmembrane receptor ROR1 | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Niininen, W, Ungureanu, D, Shin, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2020-01-04 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Mol.Cell, 79, 2020
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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: | 2024-10-09 | | 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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1PYX
 | | GSK-3 Beta complexed with AMP-PNP | | Descriptor: | Glycogen synthase kinase-3 beta, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | | Deposit date: | 2003-07-09 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors
J.Mol.Biol., 333, 2003
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1Q3D
 | | GSK-3 Beta complexed with Staurosporine | | Descriptor: | GLYCOGEN SYNTHASE KINASE-3 BETA, STAUROSPORINE | | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | | Deposit date: | 2003-07-29 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
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6Y3U
 | | Crystal structure of PPARgamma in complex with compound (R)-16 | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-18 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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1Q3W
 | | GSK-3 Beta complexed with Alsterpaullone | | Descriptor: | 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | | Deposit date: | 2003-08-01 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
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1Q41
 | | GSK-3 Beta complexed with Indirubin-3'-monoxime | | Descriptor: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | | Deposit date: | 2003-08-01 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
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1Q4L
 | | GSK-3 Beta complexed with Inhibitor I-5 | | Descriptor: | 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | | Deposit date: | 2003-08-04 | | Release date: | 2003-10-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
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7BF4
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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8PM3
 | | Crystal structure of MAP2K6 with a covalent compound GCL94 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, ~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide | | Authors: | Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-28 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of MAP2K6 with a covalent compound GCL94
To Be Published
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7P7F
 | | Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 1 | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Chaikuad, A, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-19 | | Release date: | 2022-04-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes.
Mol.Cell, 82, 2022
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7P7G
 | | Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 2 and 3 | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, CITRIC ACID, ... | | Authors: | Chaikuad, A, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-19 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes.
Mol.Cell, 82, 2022
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7P7H
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