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2IWI
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BU of 2iwi by Molmil
CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1
Descriptor: RUTHENIUM-PYRIDOCARBAZOLE-1, SERINE/THREONINE-PROTEIN KINASE PIM-2
Authors:Russo, S, Debreczeni, J.E, Amos, A, Bullock, A.N, Fedorov, O, Niesen, F, Sobott, F, Turnbull, A, Pike, A.C.W, Ugochukwu, E, Papagrigoriou, E, Bunkoczi, G, Gorrec, F, Edwards, A, Arrowsmith, C, Weigelt, J, Sundstrom, M, von Delft, F, Knapp, S.
Deposit date:2006-06-30
Release date:2006-08-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor.
PLoS ONE, 4, 2009
7QZQ
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BU of 7qzq by Molmil
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
8C7Z
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BU of 8c7z by Molmil
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
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BU of 8c7w by Molmil
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
5L6W
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BU of 5l6w by Molmil
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
8CIA
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BU of 8cia by Molmil
Crystal structure of the kelch domain of human KLHL20
Descriptor: Kelch like family member 20, Kelch-like protein 20
Authors:Sweeney, M.N, Bradshaw, W.J, Chen, Z, Bullock, A.N.
Deposit date:2023-02-09
Release date:2023-03-22
Method:X-RAY DIFFRACTION (3.72 Å)
Cite:Crystal structure of the kelch domain of human KLHL20
To Be Published
8CIE
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BU of 8cie by Molmil
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
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
6HP9
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BU of 6hp9 by Molmil
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
6I1S
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BU of 6i1s by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201
Descriptor: (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ...
Authors:Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2018-10-30
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas.
Cancer Cell, 37, 2020
1UJZ
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BU of 1ujz by Molmil
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
7BE6
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BU of 7be6 by Molmil
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
7NNS
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BU of 7nns by Molmil
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
6ZGC
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BU of 6zgc by Molmil
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
3JPV
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BU of 3jpv by Molmil
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
3ZKJ
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BU of 3zkj by Molmil
Crystal Structure of Ankyrin Repeat and Socs Box-Containing Protein 9 (Asb9) in Complex with Elonginb and Elonginc
Descriptor: 1,2-ETHANEDIOL, ANKYRIN REPEAT AND SOCS BOX PROTEIN 9, CHLORIDE ION, ...
Authors:Muniz, J.R.C, Guo, K, Zhang, Y, Ayinampudi, V, Savitsky, P, Keates, T, Filippakopoulos, P, Vollmar, M, Yue, W.W, Krojer, T, Ugochukwu, E, von Delft, F, Knapp, S, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2013-01-23
Release date:2013-01-30
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Molecular Architecture of the Ankyrin Socs Box Family of Cul5-Dependent E3 Ubiquitin Ligases
J.Mol.Biol., 425, 2013
4ABN
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BU of 4abn by Molmil
Crystal structure of full length mouse Strap (TTC5)
Descriptor: 1,2-ETHANEDIOL, TETRATRICOPEPTIDE REPEAT PROTEIN 5
Authors:Pike, A.C.W, Bullock, A.N, Kleinekofort, W, Zimmermann, T, Burgess-Brown, N, Sharpe, T.D, Thangaratnarajah, C, Keates, T, Ugochukwu, E, Bunkoczi, G, Uppenberg, J, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, La Thangue, N.B, Knapp, S.
Deposit date:2011-12-09
Release date:2012-01-25
Last modified:2012-03-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The P53 Cofactor Strap Exhibits an Unexpected Tpr Motif and Oligonucleotide-Binding (Ob)-Fold Structure.
Proc.Natl.Acad.Sci.USA, 109, 2012
4AP2
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BU of 4ap2 by Molmil
Crystal structure of the human KLHL11-Cul3 complex at 2.8A resolution
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, CULLIN-3, ...
Authors:Canning, P, Cooper, C.D.O, Krojer, T, Filippakopoulos, P, Ayinampudi, V, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A.N, Structural Genomics Consortium (SGC)
Deposit date:2012-03-30
Release date:2012-05-09
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
4APF
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BU of 4apf by Molmil
Crystal structure of the human KLHL11-Cul3 complex at 3.1A resolution
Descriptor: CULLIN 3, KELCH-LIKE PROTEIN 11
Authors:Canning, P, Cooper, C.D.O, Krojer, T, Vollmar, M, Ugochukwu, E, Muniz, J.R.C, Ayinampudi, V, Savitsky, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A.N, Structural Genomics Consortium (SGC)
Deposit date:2012-04-02
Release date:2012-05-09
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
6ES0
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BU of 6es0 by Molmil
Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35
Descriptor: 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid, Receptor-interacting serine/threonine-protein kinase 2
Authors:Pinkas, D.M, Bufton, J.C, Suebsuwong, C, Ray, S.S, Dai, B, Newman, J.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Degterev, A, Cuny, G.D, Bullock, A.N.
Deposit date:2017-10-19
Release date:2018-02-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6EIX
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BU of 6eix by Molmil
Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288
Descriptor: 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1
Authors:Williams, E.P, Canning, P, Sanvitale, C.E, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2017-09-19
Release date:2017-09-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with K02288
To be published
6FU5
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BU of 6fu5 by Molmil
Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18
Descriptor: Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
Authors:Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2018-02-26
Release date:2018-04-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.26 Å)
Cite:Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
EMBO J., 37, 2018
6GI6
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BU of 6gi6 by Molmil
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
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BU of 6gip by Molmil
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
6GY5
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BU of 6gy5 by Molmil
Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ...
Authors:Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
Deposit date:2018-06-28
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.086 Å)
Cite:Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase.
Structure, 27, 2019
6GWR
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BU of 6gwr by Molmil
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

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