4CVH
 
 | | Crystal structure of human isoprenoid synthase domain-containing protein | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, ISOPRENOID SYNTHASE DOMAIN-CONTAINING PROTEIN, ... | | Authors: | Kopec, J, Froese, D.S, Krojer, T, Newman, J, Kiyani, W, Goubin, S, Strain-Damerell, C, Vollmar, M, von Delft, F, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Lefeber, D.J, Yue, W.W. | | Deposit date: | 2014-03-27 | | Release date: | 2015-02-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Human Ispd is a Cytidyltransferase Required for Dystroglycan O-Mannosylation.
Chem.Biol., 22, 2015
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2V1W
 | | Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ... | | Authors: | Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D. | | Deposit date: | 2007-05-30 | | Release date: | 2007-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms.
Protein Sci., 19, 2010
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4BZY
 | | Crystal structure of human glycogen branching enzyme (GBE1) | | Descriptor: | 1,4-ALPHA-GLUCAN-BRANCHING ENZYME | | Authors: | Froese, D.S, Krojer, T, Goubin, S, Strain-Damerell, C, Mahajan, P, von Delft, F, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Yue, W.W. | | Deposit date: | 2013-07-30 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural Basis of Glycogen Branching Enzyme Deficiency and Pharmacologic Rescue by Rational Peptide Design.
Hum.Mol.Genet., 24, 2015
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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
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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
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4CXA
 | | Crystal structure of the human CDK12-cyclin K complex bound to AMPPNP | | Descriptor: | CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Nowak, R, Goubin, S, Mahajan, R.P, Kopec, J, Froese, S, Tallant, C, Carpenter, E.P, Mackenzie, A, Faust, B, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2014-04-04 | | Release date: | 2014-05-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structures of the Cdk12/Cyck Complex with AMP-Pnp Reveal a Flexible C-Terminal Kinase Extension Important for ATP Binding.
Sci.Rep., 5, 2015
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6GY5
 | | 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
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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
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6S1B
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
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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6I1S
 | | 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
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7AFS
 | | The structure of Artemis variant D37A | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ... | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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7AGI
 | | The structure of Artemis variant H35D | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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6S1H
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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2VX3
 | | Crystal structure of the human dual specificity tyrosine- phosphorylation-regulated kinase 1A | | Descriptor: | CHLORIDE ION, DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, HEXAETHYLENE GLYCOL, ... | | Authors: | Roos, A.K, Soundararajan, M, Pike, A.C.W, Federov, O, King, O, Burgess-Brown, N, Philips, C, Filippakopoulos, P, Arrowsmith, C.H, Wikstrom, M, Edwards, A, von Delft, F, Bountra, C, Knapp, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-09-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of Down Syndrome Kinases, Dyrks, Reveal Mechanisms of Kinase Activation and Substrate Recognition.
Structure, 21, 2013
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7B2X
 | | Crystal structure of human 5' exonuclease Appollo H61Y variant | | Descriptor: | 5' exonuclease Apollo, NICKEL (II) ION | | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family.
Nucleic Acids Res., 49, 2021
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6S14
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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2VZ6
 | | Structure of human calcium calmodulin dependent protein kinase type II alpha (CAMK2A) in complex with Indirubin E804 | | Descriptor: | (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}, CALCIUM CALMODULIN DEPENDENT PROTEIN KINASE TYPE II ALPHA CHAIN, S-1,2-PROPANEDIOL | | Authors: | Pike, A.C.W, Rellos, P, King, O, Salah, E, Parizotto, E, Fedorov, O, Shrestha, L, Burgess-Brown, N, Roos, A, Murray, J.W, von Delft, F, Edwards, A, Arrowsmith, C.H, Wikstroem, M, Bountra, C, Knapp, S. | | Deposit date: | 2008-07-30 | | Release date: | 2008-08-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Plos Biol., 8, 2010
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6S17
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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6S1J
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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6S3Q
 | | Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with TFB-TBOA | | Descriptor: | (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Baronina, A, Pike, A.C.W, Yu, X, Dong, Y.Y, Shintre, C.A, Tessitore, A, Chu, A, Rotty, B, Venkaya, S, Mukhopadhyay, S, Borkowska, O, Chalk, R, Shrestha, L, Burgess-Brown, N.A, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Han, S, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | Structure of human excitatory amino acid transporter 3 (EAAT3)
TO BE PUBLISHED
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7APV
 | | Structure of Artemis/DCLRE1C/SNM1C in complex with Ceftriaxone | | Descriptor: | 1,2-ETHANEDIOL, Ceftriaxone, NICKEL (II) ION, ... | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-20 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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6I8Y
 | | Crystal structure of Spindlin1 in complex with the Methyltransferase inhibitor A366 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Shrestha, L, Sorrell, F.J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-21 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
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7A1F
 | | Crystal structure of human 5' exonuclease Appollo in complex with 5'dAMP | | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 5' exonuclease Apollo, FE (III) ION, ... | | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-08-12 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family.
Nucleic Acids Res., 49, 2021
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7AFU
 | | The structure of Artemis variant H33A | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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