5QHM
 
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with OX-145 | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-3-oxidanyl-pyridine-2-thione, 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 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHK
 | | 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, 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 (1.61 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHN
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000622a | | Descriptor: | 1,2-ETHANEDIOL, Protein FAM83B, methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate | | 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 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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2J2I
 | | Crystal Structure of the humab PIM1 in complex with LY333531 | | Descriptor: | (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, SULFATE ION | | Authors: | Debreczeni, J.E, Bullock, A.N, von Delft, F, Sundstrom, M, Arrowsmith, C, Edwards, A, Weigelt, J, Knapp, S. | | Deposit date: | 2006-08-16 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.
Proc. Natl. Acad. Sci. U.S.A., 104, 2007
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2IVX
 | | Crystal structure of human cyclin T2 at 1.8 A resolution | | Descriptor: | 1,2-ETHANEDIOL, CYCLIN-T2 | | Authors: | Debreczeni, J.E, Bullock, A.N, Fedorov, O, Savitsky, P, Berridge, G, Das, S, Pike, A.C.W, Turnbull, A, Ugochukwu, E, Papagrigoriou, E, Gorrec, F, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, von Delft, F, Knapp, S. | | Deposit date: | 2006-06-21 | | Release date: | 2006-07-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of P-TEFb (CDK9/cyclin T1), its complex with flavopiridol and regulation by phosphorylation.
EMBO J., 27, 2008
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2VAG
 | | Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE CLK1, ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | | Authors: | Pike, A.C.W, Bullock, A.N, Fedorov, O, Pilka, E.S, Ugochukwu, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Huber, K, Bracher, F, Knapp, S. | | Deposit date: | 2007-08-31 | | Release date: | 2007-10-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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2VPJ
 | | Crystal structure of the Kelch domain of human KLHL12 | | Descriptor: | ACETATE ION, KELCH-LIKE PROTEIN 12 | | Authors: | Keates, T, Pike, A.C.W, Bullock, A.N, Salah, E, Filippakopoulos, P, Roos, A.K, von Delft, F, Savitsky, P, Weigelt, J, Edwards, A, Arrowsmith, C.H, Bountra, C, Knapp, S. | | Deposit date: | 2008-02-29 | | Release date: | 2008-03-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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2WU6
 | | Crystal Structure of the Human CLK3 in complex with DKI | | Descriptor: | 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CHLORIDE ION, ... | | Authors: | Muniz, J.R.C, Fedorov, O, King, O, Filippakopoulos, P, Bullock, A.N, Philips, C, Heightman, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | | Deposit date: | 2009-09-30 | | Release date: | 2009-10-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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2WU7
 | | Crystal Structure of the Human CLK3 in complex with V25 | | Descriptor: | CHLORIDE ION, DUAL SPECIFICITY PROTEIN KINASE CLK3, SULFATE ION, ... | | Authors: | Muniz, J.R.C, Fedorov, O, King, O, Filippakopoulos, P, Bullock, A.N, Phillips, C, Heightman, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Bracher, F, Huber, K, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | | Deposit date: | 2009-09-30 | | Release date: | 2009-10-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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3QF9
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand | | Descriptor: | 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide, CHLORIDE ION, Proto-oncogene serine/threonine-protein kinase pim-1, ... | | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Miduturu, C.V, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-01-21 | | Release date: | 2011-03-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand
To be Published
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6S1F
 | | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP3 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide | | 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: | 2019-06-18 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Design of 3,5-diaryl-2-aminopyridines as receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors
To be published
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6S4L
 | | Structure of human KCTD1 | | Descriptor: | BTB/POZ domain-containing protein KCTD1, IODIDE ION, SODIUM ION | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Pike, A.C.W, Newman, J.A, Krojer, T, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure of human KCTD1
To be published
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6QZL
 | | Structure of the H1 domain of human KCTD12 | | Descriptor: | BTB/POZ domain-containing protein KCTD12 | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Newman, J.A, 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: | 2019-03-11 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure of the H1 domain of human KCTD12
To be published
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, 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: | 2019-10-02 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6SRH
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | 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: | 2019-09-05 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117
To Be Published
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6ROG
 | | Crystal Structure of the KELCH domain of human KEAP1 | | Descriptor: | FORMIC ACID, Kelch-like ECH-associated protein 1, SODIUM ION | | Authors: | Sethi, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Bullock, A.N, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-13 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal Structure of the KELCH domain of human KEAP1
To Be Published
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6T6D
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE 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: | 2019-10-18 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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4AYW
 | | STRUCTURE OF THE HUMAN MITOCHONDRIAL ABC TRANSPORTER, ABCB10 (PLATE FORM) | | Descriptor: | ATP-BINDING CASSETTE SUB-FAMILY B MEMBER 10, CHOLESTEROL HEMISUCCINATE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Pike, A.C.W, Shintre, C.A, Li, Q, Kim, J, von Delft, F, Barr, A.J, Das, S, Chaikuad, A, Xia, X, Quigley, A, Dong, Y, Dong, L, Krojer, T, Vollmar, M, Muniz, J.R.C, Bray, J.E, Berridge, G, Chalk, R, Gileadi, O, Burgess-Brown, N, Shrestha, L, Goubin, S, Yang, J, Mahajan, P, Mukhopadhyay, S, Bullock, A.N, Arrowsmith, C.H, Weigelt, J, Bountra, C, Edwards, A.M, Carpenter, E.P. | | Deposit date: | 2012-06-22 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of Abcb10, a Human ATP-Binding Cassette Transporter in Apo- and Nucleotide-Bound States
Proc.Natl.Acad.Sci.USA, 110, 2013
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4A63
 | | Crystal structure of the p73-ASPP2 complex at 2.6A resolution | | Descriptor: | ACETATE ION, APOPTOSIS STIMULATING OF P53 PROTEIN 2, TUMOUR PROTEIN 73, ... | | Authors: | Canning, P, Sharpe, T, Krojer, T, Savitsky, P, Cooper, C.D.O, Salah, E, Keates, T, Muniz, J, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C, Bountra, C, Edwards, A, Bullock, A.N. | | Deposit date: | 2011-10-31 | | Release date: | 2011-12-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Basis for Aspp2 Recognition by the Tumor Suppressor P73.
J.Mol.Biol., 423, 2012
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4AYT
 | | STRUCTURE OF THE HUMAN MITOCHONDRIAL ABC TRANSPORTER, ABCB10 | | Descriptor: | ATP-BINDING CASSETTE SUB-FAMILY B MEMBER 10 MITOCHONDRIAL, CARDIOLIPIN, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Pike, A.C.W, Shintre, C.A, Li, Q, Kim, J, von Delft, F, Barr, A.J, Das, S, Chaikuad, A, Xia, X, Quigley, A, Dong, Y, Dong, L, Krojer, T, Vollmar, M, Muniz, J.R.C, Bray, J.E, Berridge, G, Chalk, R, Gileadi, O, Burgess-Brown, N, Shrestha, L, Goubin, S, Yang, J, Mahajan, P, Mukhopadhyay, S, Bullock, A.N, Arrowsmith, C.H, Weigelt, J, Bountra, C, Edwards, A.M, Carpenter, E.P. | | Deposit date: | 2012-06-22 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structures of Abcb10, a Human ATP-Binding Cassette Transporter in Apo- and Nucleotide-Bound States
Proc.Natl.Acad.Sci.USA, 110, 2013
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4ASC
 | | Crystal structure of the Kelch domain of human KBTBD5 | | Descriptor: | 1,2-ETHANEDIOL, KELCH REPEAT AND BTB DOMAIN-CONTAINING PROTEIN 5 | | Authors: | Canning, P, Ayinampudi, V, Krojer, T, Strain-Damerell, C, Raynor, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-30 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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4APF
 | | 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: | 2024-05-08 | | 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
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4AYX
 | | STRUCTURE OF THE HUMAN MITOCHONDRIAL ABC TRANSPORTER, ABCB10 (ROD FORM B) | | Descriptor: | ATP-BINDING CASSETTE SUB-FAMILY B MEMBER 10, CARDIOLIPIN, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Pike, A.C.W, Shintre, C.A, Li, Q, Kim, J, von Delft, F, Barr, A.J, Das, S, Chaikuad, A, Xia, X, Quigley, A, Dong, Y, Dong, L, Krojer, T, Vollmar, M, Muniz, J.R.C, Bray, J.E, Berridge, G, Chalk, R, Gileadi, O, Burgess-Brown, N, Shrestha, L, Goubin, S, Yang, J, Mahajan, P, Mukhopadhyay, S, Bullock, A.N, Arrowsmith, C.H, Weigelt, J, Bountra, C, Edwards, A.M, Carpenter, E.P. | | Deposit date: | 2012-06-22 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of Abcb10, a Human ATP-Binding Cassette Transporter in Apo- and Nucleotide-Bound States
Proc.Natl.Acad.Sci.USA, 110, 2013
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5S7B
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d | | Descriptor: | (3R)-thiolane-3-carboxylic acid, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | XChem group deposition
To Be Published
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5S7E
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010930a | | Descriptor: | (3R)-1,2-oxazolidine-3-carbonitrile, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | XChem group deposition
To Be Published
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