2IWI
 
 | | 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
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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
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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
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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
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9ETY
 | | KEAP1 in complex with compound 25 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile, Kelch-like ECH-associated protein 1, ... | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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9ETX
 | | KEAP1 BTB in complex with compound 23 | | Descriptor: | (3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one, Kelch-like ECH-associated protein 1 | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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9ETW
 | | BTB domain of KLHL26 | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 26 | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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9EPU
 | | Crystal structure of the human CDKL5 kinase domain with compound CAF-382 | | Descriptor: | Cyclin-dependent kinase-like 5, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N. | | Deposit date: | 2024-03-20 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the human CDKL5 kinase domain with compound CAF-382
To Be Published
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8RBH
 | | Crystal structure of the kelch domain of human KLHL12 in complex with PEF1 peptide | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 12, Peflin, ... | | Authors: | Ramdass, A.E, Chen, Z, Dalietou, E.V, Manning, C.E, Bullock, A.N. | | Deposit date: | 2023-12-04 | | Release date: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural basis for co-adaptor and antagonist binding to the KLHL12 E3 ligase
To Be Published
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8S6I
 | | Crystal structure of the human CDKL2 kinase domain with Compound 9 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase-like 2, ... | | Authors: | Chen, X, Ni, X, Brooke, L, Bullock, A.N. | | Deposit date: | 2024-02-27 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery and Characterization of a Chemical Probe for Cyclin-Dependent Kinase-Like 2.
Acs Med.Chem.Lett., 15, 2024
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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
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5QHJ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000709a | | Descriptor: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, 1,2-ETHANEDIOL, IODIDE ION, ... | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHO
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000010a | | Descriptor: | 1,2-ETHANEDIOL, Protein FAM83B, di(piperidin-1-yl)methanone | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHS
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FF000014a | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-3-oxidanyl-pyridin-2-one, Protein FAM83B | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHP
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000554a | | Descriptor: | 1,2-ETHANEDIOL, 5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol, Protein FAM83B | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHL
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000551a | | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHR
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000635a | | Descriptor: | 1,2-ETHANEDIOL, N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine, Protein FAM83B | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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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 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
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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: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
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9FOI
 | | Structure of human KCTD1 | | Descriptor: | 1,2-ETHANEDIOL, BTB/POZ domain-containing protein KCTD1, IODIDE ION, ... | | Authors: | Pinkas, D.M, Richardson, W, Bufton, J.C, Hunt, A.E, Manning, C.E, Shrestha, L, Borkowska, O, Pike, A.C.W, Burgess-Brown, N.A, Bullock, A.N. | | Deposit date: | 2024-06-11 | | Release date: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | A BTB extension and ion-binding domain contribute to the pentameric structure and TFAP2A binding of KCTD1.
Structure, 32, 2024
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9GGL
 | | Cryo-EM structure of KBTBD4 WT-HDAC2 2:1 complex mediated by molecular glue UM171 | | Descriptor: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine, Histone deacetylase 2, Isoform 1 of Kelch repeat and BTB domain-containing protein 4, ... | | Authors: | Chen, Z, Chi, G, Pike, A.C.W, Montes, B, Bullock, A.N. | | Deposit date: | 2024-08-13 | | Release date: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural mimicry of UM171 and neomorphic cancer mutants co-opts E3 ligase KBTBD4 for HDAC1/2 recruitment.
Nat Commun, 16, 2025
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9GGN
 | | Cryo-EM structure of KBTBD4 WT-HDAC2 2:2 complex mediated by molecular glue UM171 | | Descriptor: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine, Histone deacetylase 2, Isoform 1 of Kelch repeat and BTB domain-containing protein 4, ... | | Authors: | Chen, Z, Chi, G, Pike, A.C.W, Montes, B, Bullock, A.N. | | Deposit date: | 2024-08-13 | | Release date: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural mimicry of UM171 and neomorphic cancer mutants co-opts E3 ligase KBTBD4 for HDAC1/2 recruitment.
Nat Commun, 16, 2025
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9I2C
 | | Cryo-EM structure of KBTBD4 WT-HDAC2-CoREST1 2:1:1 complex mediated by molecular glue UM171 | | Descriptor: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine, Histone deacetylase 2, Isoform 1 of Kelch repeat and BTB domain-containing protein 4, ... | | Authors: | Chen, Z, Chi, G, Pike, A.C.W, Montes, B, Bullock, A.N. | | Deposit date: | 2025-01-20 | | Release date: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural mimicry of UM171 and neomorphic cancer mutants co-opts E3 ligase KBTBD4 for HDAC1/2 recruitment.
Nat Commun, 16, 2025
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8CIA
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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
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