6ZIW
 
 | | The IRAK3 Pseudokinase Domain Bound To ATPgammaS | | Descriptor: | Interleukin-1 receptor-associated kinase 3, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SULFATE ION | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Kraemer, A, Knapp, S. | | Deposit date: | 2020-06-26 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | The IRAK3 Pseudokinase Domain Bound To ATPgammaS
To Be Published
|
|
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
|
|
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
|
|
8AAU
 | | LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 | | Descriptor: | 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ... | | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | Deposit date: | 2022-07-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
|
|
4BKN
 | | Human Dihydropyrimidinase-related protein 3 (DPYSL3) | | Descriptor: | DIHYDROPYRIMIDINASE-RELATED PROTEIN 3 | | Authors: | Mathea, S, Elkins, J.M, Alegre-Abarrategui, J, Shrestha, L, Burgess-Brown, N, Puranik, S, Coutandin, D, Bradley, A, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | | Deposit date: | 2013-04-26 | | Release date: | 2013-05-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Dpysl3
To be Published
|
|
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
|
|
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
|
|
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
|
|
4CRS
 | | Human Protein Kinase N2 (PKN2, PRKCL2) in complex with ATPgammaS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SERINE/THREONINE-PROTEIN KINASE N2, ... | | Authors: | Mathea, S, Elkins, J.M, Shrestha, L, Szklarz, M, Tallant, C, Newman, J.A, Cooper, C.D, Shrestha, B, Tumber, A, Cocking, R, Salah, E, von Delft, F, Arrowsmith, C, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2014-02-28 | | Release date: | 2014-03-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of Pkn2
To be Published
|
|
5HES
 | | Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) in complex with vemurafenib | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase MLT, N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide | | Authors: | Mathea, S, Salah, E, Abdul Azeez, K.R, Tallant, C, Szklarz, M, Chaikuad, A, Shrestha, B, Sorrell, F.J, Elkins, J.M, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2016-01-06 | | Release date: | 2016-03-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structure of the Human Protein Kinase ZAK in Complex with Vemurafenib.
Acs Chem.Biol., 11, 2016
|
|
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
|
|
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
|
|
8S3X
 | | LIM Domain Kinase 2 (LIMK2) bound to compound 52 | | Descriptor: | 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide, LIM domain kinase 2 | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Ple, K, Knapp, S. | | Deposit date: | 2024-02-20 | | Release date: | 2024-03-06 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Tetrahydropyridine LIMK inhibitors: Structure activity studies and biological characterization.
Eur.J.Med.Chem., 271, 2024
|
|
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
|
|
5NKS
 | | Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4) | | Descriptor: | Dihydropyrimidinase-related protein 4 | | Authors: | Mathea, S, Elkins, J.M, Strain-Damerell, C, Salah, E, Borkowska, O, Chalk, R, Burgess-Brown, N, Pinkas, D.M, von Delft, F, Krojer, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2017-03-31 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human Dihydropyrimidinase-related Protein 4 (DPYSL4, CRMP3, ULIP-4)
To Be Published
|
|
5MP0
 | | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain | | Descriptor: | 1,2-ETHANEDIOL, m7GpppN-mRNA hydrolase | | Authors: | Mathea, S, Salah, E, Velupillai, S, Tallant, C, Pike, A.C.W, Bushell, S.R, Faust, B, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Huber, K. | | Deposit date: | 2016-12-15 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain
To Be Published
|
|
5NXD
 | | LIM Domain Kinase 2 (LIMK2) In Complex With TH-300 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide, LIM domain kinase 2 | | Authors: | Mathea, S, Salah, E, Hanke, T, Newman, J.A, Oerum, S, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | | Deposit date: | 2017-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | LIM Domain Kinase 2 (LIMK2)In Complex With TH-300
To Be Published
|
|
5NXC
 | | LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736 | | Descriptor: | (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide, LIM domain kinase 1 | | Authors: | Mathea, S, Salah, E, Pike, A.C.W, Bushell, S, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | | Deposit date: | 2017-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | LIM Domain Kinase (LIMK1) In Complex With PF-00477736
To Be Published
|
|
7ATS
 | | The LIMK1 Kinase Domain Bound To LIJTF500127 | | Descriptor: | LIM domain kinase 1, N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Yamamoto, S, Tawada, M, Nomura, I, Takagi, T, Ahmed, M, Little, W, Mueller-Knapp, S, Knapp, S. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The LIMK1 Kinase Domain Bound To LIJTF500127
To Be Published
|
|
7ATU
 | | The LIMK1 Kinase Domain Bound To LIJTF500025 | | Descriptor: | (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide, LIM domain kinase 1 | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Yamamoto, S, Tawada, M, Nomura, I, Takagi, T, Ahmed, M, Little, W, Mueller-Knapp, S, Knapp, S. | | Deposit date: | 2020-10-30 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The LIMK1 Kinase Domain Bound To LIJTF500025
To Be Published
|
|
7BCM
 | | The DDR1 Kinase Domain Bound To SR302 | | Descriptor: | Epithelial discoidin domain-containing receptor 1, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Roehm, S, Joerger, A, Knapp, S. | | Deposit date: | 2020-12-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
|
|
5LF8
 | | Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17) | | Descriptor: | ETHYL MERCURY ION, Nucleoside diphosphate-linked moiety X motif 17, PHOSPHATE ION | | Authors: | Mathea, S, Tallant, C, Salah, E, Wang, D, Velupillai, S, Nowak, R, Oerum, S, Krojer, T, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-30 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17)
To Be Published
|
|
6ZN6
 | | Protein polybromo-1 (PB1 BD2) Bound To MW278 | | Descriptor: | 1,2-ETHANEDIOL, 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol, Protein polybromo-1 | | Authors: | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | | Deposit date: | 2020-07-06 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
|
|
7P1L
 | | The MARK3 Kinase Domain Bound To AA-CS-1-008 | | Descriptor: | 1,2-ETHANEDIOL, 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine, MAP/microtubule affinity-regulating kinase 3 | | Authors: | Dederer, V, Preuss, F, Chatterjee, D, Vlassova, A, Mathea, S, Axtman, A, Knapp, S. | | Deposit date: | 2021-07-01 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.
J.Med.Chem., 65, 2022
|
|
8U1B
 | | C-terminal LRRK2 bound to E11 DARPin | | Descriptor: | E11 DARPin, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Sanz-Murillo, M, Mathea, S, Dederer, V, Knapp, S, Leschziner, A. | | Deposit date: | 2023-08-31 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Development and characterization of DARPins that bind to LRRK2 WD40 domain
To Be Published
|
|
