7QZQ
 
 | | Crystal structure of the kelch domain of human KBTBD12 | | Descriptor: | 1,2-ETHANEDIOL, Kelch repeat and BTB domain-containing protein 12, SODIUM ION | | Authors: | Manning, C.E, Chen, Z, Chen, X, Bradshaw, W.J, Bakshi, S, Mckinley, G, Chalk, R, Burgess-Brown, N, von Delft, F, Bullock, A.N. | | Deposit date: | 2022-01-31 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of the kelch domain of human KBTBD12
To Be Published
|
|
6TTK
 | | Crystal structure of the kelch domain of human KLHL12 in complex with DVL1 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DVL1, ... | | Authors: | Chen, Z, Williams, E, Pike, A.C.W, Strain-Damerell, C, Wang, D, Chalk, R, Burgess-Brown, N, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-12-27 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.383 Å) | | Cite: | Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12.
Open Biology, 10, 2020
|
|
6T8N
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, DIMETHYL SULFOXIDE, ... | | Authors: | Adamson, R.J, Williams, E.P, Bonomo, S, Rankin, S, Bacos, D, Rae, A, Cramp, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-24 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007
To Be Published
|
|
6TN8
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, ... | | Authors: | Williams, E.P, Chen, Z, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-12-06 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564
To Be Published
|
|
8OIO
 | | Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Kelch-like protein 12, ... | | Authors: | Dalietou, E.V, Chen, Z, Ramdass, A.E, Manning, C, Richardson, W, Aitmakhanova, K, Platt, M, Pike, A.C.W, Fedorov, O, Brennan, P, Bullock, A.N. | | Deposit date: | 2023-03-23 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide
To Be Published
|
|
8PNR
 | | Structure of human KCTD15 BTB domain mutant G88D crystal form 1 | | Descriptor: | BTB/POZ domain-containing protein KCTD15 | | Authors: | Cruz Walma, D.A, Cros, J, Bradshaw, W, Richardson, W, Chen, Z, Chalk, R, Wilkie, A, Bullock, A.N. | | Deposit date: | 2023-06-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | BTB domain mutations perturbing KCTD15 oligomerisation cause a distinctive frontonasal dysplasia syndrome.
J Med Genet, 61, 2024
|
|
8PNM
 | | Structure of human KCTD15 BTB domain mutant G88D crystal form 2 | | Descriptor: | BTB/POZ domain-containing protein KCTD15 | | Authors: | Cruz Walma, D.A, Cros, J, Bradshaw, W, Richardson, W, Chen, Z, Chalk, R, Wilkie, A, Bullock, A.N. | | Deposit date: | 2023-06-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | BTB domain mutations perturbing KCTD15 oligomerisation cause a distinctive frontonasal dysplasia syndrome.
J Med Genet, 61, 2024
|
|
8R7G
 | | Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 | | Descriptor: | 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I | | Authors: | Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-11-24 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
|
|
8C7Z
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 | | Descriptor: | 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-02-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
To Be Published
|
|
8C7W
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine, Activin receptor type I, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304
To Be Published
|
|
8CIE
 | | Crystal structure of the human CDKL5 kinase domain with compound YL-354 | | Descriptor: | 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide, Cyclin-dependent kinase-like 5, SULFATE ION | | Authors: | Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N. | | Deposit date: | 2023-02-09 | | Release date: | 2023-06-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective.
Acs Chem Neurosci, 14, 2023
|
|
8CIA
 | |
5L6W
 | | Structure Of the LIMK1-ATPgammaS-CFL1 Complex | | Descriptor: | Cofilin-1, LIM domain kinase 1, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Salah, E, Mathea, S, Oerum, S, Newman, J.A, Tallant, C, Adamson, R, Canning, P, Beltrami, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Bullock, A.N. | | Deposit date: | 2016-05-31 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structure Of the LIMK1-ATPgammaS-CFL1 Complex
To Be Published
|
|
6GI6
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-10 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
|
|
6GIP
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | | Descriptor: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-14 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
|
|
6ZGC
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) | | Descriptor: | Activin receptor type I, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, PHOSPHATE ION, ... | | Authors: | Williams, E.P, Galan Bartual, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-06-18 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva.
JCI Insight, 6, 2021
|
|
7NNS
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, Momelotinib, ... | | Authors: | Williams, E, Chen, Z, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib
To Be Published
|
|
3JPV
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a pyrrolo[2,3-a]carbazole ligand | | Descriptor: | 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde, Peptide (PIMTIDE) ARKRRRHPSGPPTA, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Akue-Gedu, R, Rossignol, E, Azzaro, S, Bain, J, Cohen, P, Prudhomme, M, Moreau, P, Amizon, F, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-04 | | Release date: | 2009-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Synthesis, kinase inhibitory potencies, and in vitro antiproliferative evaluation of new pim kinase inhibitors.
J.Med.Chem., 52, 2009
|
|
6Z36
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-05-19 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118
To Be Published
|
|
1UJZ
 | | Crystal structure of the E7_C/Im7_C complex; a computationally designed interface between the colicin E7 DNase and the Im7 Immunity protein | | Descriptor: | Designed Colicin E7 DNase, Designed Colicin E7 immunity protein | | Authors: | Kortemme, T, Joachimiak, L.A, Bullock, A.N, Schuler, A.D, Stoddard, B.L, Baker, D. | | Deposit date: | 2003-08-13 | | Release date: | 2004-04-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Computational redesign of protein-protein interaction specificity
NAT.STRUCT.MOL.BIOL., 11, 2004
|
|
7A21
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type I, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-08-14 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2153
To Be Published
|
|
7BE6
 | | Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 | | Descriptor: | 1,2-ETHANEDIOL, 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide, Epithelial discoidin domain-containing receptor 1, ... | | Authors: | Pinkas, D.M, Bufton, J.C, Roehm, S, Joerger, A.C, Knapp, S, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87081933 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
|
|
6FBK
 | | Crystal structure of the human WNK2 CCT-like 1 domain in complex with a WNK1 RFXV peptide | | Descriptor: | Serine/threonine-protein kinase WNK1, Serine/threonine-protein kinase WNK2 | | Authors: | Pinkas, D.M, Bufton, J.C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2017-12-19 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | Crystal structure of the human WNK2 CCT-like 1 domain in complex with a WNK1 RFXV peptide
To Be Published
|
|
6GWR
 | | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-06-25 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
|
|
6HP9
 | | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | | Descriptor: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.
J.Med.Chem., 62, 2019
|
|
