5LTU
 
 | | Crystal Structure of NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 | | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2 | | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Newman, J, Strain-Damerell, C, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal Structure of Human NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2
To Be Published
|
|
5LXD
 | | Crystal structure of DYRK2 in complex with EHT 1610 (compound 2) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2017-01-11 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
|
|
5LF8
 | | Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17) | | Descriptor: | ETHYL MERCURY ION, Nucleoside diphosphate-linked moiety X motif 17, PHOSPHATE ION | | Authors: | Mathea, S, Tallant, C, Salah, E, Wang, D, Velupillai, S, Nowak, R, Oerum, S, Krojer, T, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-30 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Human Nucleoside diphosphate-linked moiety X motif 17 (NUDT17)
To Be Published
|
|
5LVR
 | | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
|
|
5LY1
 | | JMJD2A/ KDM4A COMPLEXED WITH NI(II) AND Macrocyclic PEPTIDE Inhibitor CP2 (13-mer) | | Descriptor: | CHLORIDE ION, CP2, GLYCEROL, ... | | Authors: | King, O.N.F, Chowdhury, R, Kawamura, A, Schofield, C.J. | | Deposit date: | 2016-09-23 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Highly selective inhibition of histone demethylases by de novo macrocyclic peptides.
Nat Commun, 8, 2017
|
|
5LXC
 | | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2017-01-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
|
|
1VLQ
 | |
1VJ1
 | |
1VKH
 | |
1VJO
 | |
6YYE
 | | TREM2 extracellular domain (19-131) in complex with single-chain variable fragment (scFv-2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, TREM2 Single chain variable 2, Triggering receptor expressed on myeloid cells 2 | | Authors: | Szykowska, A, Preger, C, Krojer, T, Mukhopadhyay, S.M.M, McKinley, G, Graslund, S, Wigren, E, Persson, H, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Di Daniel, E, Burgess-Brown, N, Bullock, A. | | Deposit date: | 2020-05-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain.
Structure, 29, 2021
|
|
6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
|
|
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
|
|
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
|
|
4UML
 | | Crystal structure of ganglioside induced differentiation associated protein 2 (GDAP2) macro domain | | Descriptor: | GANGLIOSIDE-INDUCED DIFFERENTIATION-ASSOCIATED PROTEIN 2 | | Authors: | Elkins, J.M, Wang, J, Kopec, J, Wang, D, Strain-Damerell, C, Shrestha, L, Sieg, C, Tallant, C, Newman, J.A, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2014-05-19 | | Release date: | 2014-05-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of Gdap2
To be Published
|
|
4UIJ
 | | Crystal structure of the BTB domain of KCTD13 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING ADAPTER FOR CUL3-MEDIATED RHOA DEGRADATION PROTEIN 1, CHLORIDE ION | | Authors: | Pinkas, D.M, Sanvitale, C.E, Sorell, F.J, Solcan, N, Goubin, S, Canning, P, Williams, E, Chaikuad, A, Dixon Clarke, S.E, Tallant, C, Fonseca, M, Chalk, R, Doutch, J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-03-30 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
|
|
4UF0
 | | Crystal structure of JmjC domain of human histone demethylase UTY in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid. | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, FE (II) ION, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Tobias, K, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2014-12-22 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
|
|
4UN0
 | | Crystal structure of the human CDK12-cyclinK complex | | Descriptor: | CYCLIN-DEPENDENT KINASE 12, CYCLIN-K | | Authors: | Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Chaikuad, A, Goubin, S, Krojer, T, Sorrell, F.J, Nowak, R, Williams, E, Kopec, J, Mahajan, R.P, Burgess-Brown, N, Carpenter, E.P, Knapp, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2014-05-22 | | Release date: | 2014-06-04 | | Last modified: | 2024-01-10 | | 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
|
|
4USE
 | | Human STK10 (LOK) with SB-633825 | | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-07-22 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
|
|
4UUV
 | | Structure of the DNA binding ETS domain of human ETV4 in complex with DNA | | Descriptor: | 5'-D(*AP*CP*CP*GP*GP*AP*AP*GP*TP*GP)-3', 5'-D(*AP*CP*TP*TP*CP*CP*GP*GP*TP*CP)-3', ETS TRANSLOCATION VARIANT 4 | | Authors: | Newman, J.A, Cooper, C.D.O, Kopec, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2014-07-31 | | Release date: | 2014-08-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of the Ets Domains of Transcription Factors Etv1, Etv4, Etv5 and Fev: Determinants of DNA Binding and Redox Regulation by Disulfide Bond Formation.
J.Biol.Chem., 290, 2015
|
|
6Q94
 | | Crystal structure of human GDP-D-mannose 4,6-dehydratase (S156D) in complex with GDP-Man | | Descriptor: | 1,2-ETHANEDIOL, GDP-mannose 4,6 dehydratase, GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, ... | | Authors: | Pfeiffer, M, Krojer, T, Johansson, C, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-17 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Parsimonious Mechanism of Sugar Dehydration by Human GDP-Mannose-4,6-dehydratase.
Acs Catalysis, 9, 2019
|
|
6QB7
 | | Structure of the H1 domain of human KCTD16 | | Descriptor: | BTB/POZ domain-containing protein KCTD16, PHOSPHATE ION | | Authors: | Pinkas, D.M, Bufton, J.C, Williams, E.P, Strain-Damerell, C, 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: | 2018-12-20 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure of the H1 domain of human KCTD16
To be published
|
|
6QB5
 | | Crystal structure of the N-terminal region of human cohesin subunit STAG1 | | Descriptor: | Cohesin subunit SA-1, SODIUM ION | | Authors: | Newman, J.A, Katis, V.L, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-12-20 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | STAG1 vulnerabilities for exploiting cohesin synthetic lethality in STAG2-deficient cancers.
Life Sci Alliance, 3, 2020
|
|
7NIO
 | | Crystal structure of the SARS-CoV-2 helicase APO form | | Descriptor: | SARS-CoV-2 helicase NSP13, ZINC ION | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | | Deposit date: | 2021-02-12 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
|
|
