6GL9
 
 | | Crystal structure of JAK3 in complex with Compound 10 (FM475) | | Descriptor: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-23 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
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3N9Y
 | | Crystal structure of human CYP11A1 in complex with cholesterol | | Descriptor: | Adrenodoxin, CHOLESTEROL, Cholesterol side-chain cleavage enzyme, ... | | Authors: | Strushkevich, N.V, MacKenzie, F, Tempel, W, Botchkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J.U, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-31 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for pregnenolone biosynthesis by the mitochondrial monooxygenase system.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3PR3
 | | Crystal structure of Plasmodium falciparum glucose-6-phosphate isomerase (PF14_0341) in complex with fructose-6-phosphate | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Glucose-6-phosphate isomerase, PHOSPHATE ION | | Authors: | Gileadi, T, Wernimont, A.K, Hutchinson, A, Weadge, J, Cossar, D, Lew, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Hui, R, Hills, T, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-29 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of Plasmodium falciparum glucose-6-phosphate isomerase (PF14_0341) in complex with fructose-6-phosphate
To be Published
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3H9F
 | | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand | | Descriptor: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION | | Authors: | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-05-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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3SMQ
 | | Crystal structure of protein arginine methyltransferase 3 | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea, CHLORIDE ION, Protein arginine N-methyltransferase 3, ... | | Authors: | Dobrovetsky, E, Dong, A, Walker, J.R, Siarheyeva, A, Senisterra, G, Wasney, G.A, Smil, D, Bolshan, Y, Nguyen, K.T, Allali-Hassani, A, Hajian, T, Poda, G, Bountra, C, Weigelt, J, Edwards, A.M, Al-Awar, R, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An allosteric inhibitor of protein arginine methyltransferase 3.
Structure, 20, 2012
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3H8V
 | | Human Ubiquitin-activating Enzyme 5 in Complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Ubiquitin-like modifier-activating enzyme 5, ZINC ION | | Authors: | Walker, J.R, Bacik, J.P, Rastgoo, N, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-29 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the human ubiquitin-activating enzyme 5 (UBA5) bound to ATP: mechanistic insights into a minimalistic E1 enzyme.
J.Biol.Chem., 285, 2010
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3QKI
 | | Crystal structure of Glucose-6-Phosphate Isomerase (PF14_0341) from Plasmodium falciparum 3D7 | | Descriptor: | Glucose-6-phosphate isomerase | | Authors: | Gileadi, T, Wernimont, A.K, Hutchinson, A, Weadge, J, Cossar, D, Lew, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Hui, R, Hills, T, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-02-01 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of Glucose-6-Phosphate Isomerase (PF14_0341) from Plasmodium falciparum 3D7
TO BE PUBLISHED
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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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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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5A4R
 | | Crystal structure of a vitamin B12 trafficking protein | | Descriptor: | METHYLMALONIC ACIDURIA AND HOMOCYSTINURIA TYPE D HOMOLOG, MITOCHONDRIAL | | Authors: | Kopec, J, Fitzpatrick, F, Froese, D.S, Velupillai, S, Nowak, R, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Fowler, B, Baumgartner, M.R, Yue, W.W. | | Deposit date: | 2015-06-11 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Insights Into the Mmachc-Mmadhc Protein Complex Involved in Vitamin B12 Trafficking.
J.Biol.Chem., 290, 2015
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2WZK
 | | Structure of the Cul5 N-terminal domain at 2.05A resolution. | | Descriptor: | 1,2-ETHANEDIOL, CULLIN-5 | | Authors: | Muniz, J.R.C, Ayinampudi, V, Zhang, Y, Babon, J.J, Chaikuad, A, Krojer, T, Pike, A.C.W, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bullock, A.N. | | Deposit date: | 2009-11-30 | | Release date: | 2009-12-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular Architecture of the Ankyrin Socs Box Family of Cul5-Dependent E3 Ubiquitin Ligases
J.Mol.Biol., 425, 2013
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3EQ6
 | | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in a ternary complex with products | | Descriptor: | ADENOSINE MONOPHOSPHATE, Acyl-coenzyme A synthetase ACSM2A, Butyryl Coenzyme A | | Authors: | Pilka, E.S, Kochan, G, Yue, W.W, Bhatia, C, Von delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A
J.Mol.Biol., 388, 2009
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6GR9
 | | Human AURKC INCENP complex bound to VX-680 | | Descriptor: | Aurora kinase C, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, Inner centromere protein, ... | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | AURKC INCENP complex bound to BRD-7880
To Be Published
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5IGL
 | | Crystal structure of the second bromodomain of human TAF1L in complex with bromosporine (BSP) | | Descriptor: | Bromosporine, Transcription initiation factor TFIID subunit 1-like | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Krojer, T, Tallant, C, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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3EO3
 | | Crystal structure of the N-acetylmannosamine kinase domain of human GNE protein | | Descriptor: | Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Nedyalkova, L, Tong, Y, Rabeh, W.M, Hong, B, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-26 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Crystal structure of the N-acetylmannosamine kinase domain of GNE.
Plos One, 4, 2009
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5IGK
 | | Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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3EWS
 | | Human DEAD-box RNA-helicase DDX19 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase DDX19B | | Authors: | Lehtio, l, Karlberg, t, Andersson, j, Arrowsmith, c.h, Berglund, h, Bountra, c, Collins, r, Dahlgren, l.g, Edwards, a.m, Flodin, s, Flores, a, Graslund, s, Hammarstrom, m, Johansson, a, Johansson, i, Kotenyova, t, Moche, m, Nilsson, m.e, Nordlund, p, Nyman, t, Olesen, k, Persson, c, Sagemark, j, Thorsell, a.g, Tresaugues, l, Van den berg, s, Weigelt, j, Welin, m, Wikstrom, m, Wisniewska, m, Schueler, h, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-10-16 | | Release date: | 2008-11-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The DEXD/H-box RNA Helicase DDX19 Is Regulated by an {alpha}-Helical Switch.
J.Biol.Chem., 284, 2009
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3O6O
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021 | | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL | | Authors: | Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-07-29 | | Release date: | 2010-08-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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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
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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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5TB6
 | | Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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6B57
 | | tudor in complex with ligand | | Descriptor: | Tudor and KH domain-containing protein, UNKNOWN ATOM OR ION | | Authors: | Zhang, H, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-09-28 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural basis for arginine methylation-independent recognition of PIWIL1 by TDRD2.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4XUA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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5FE5
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB093 (fragment 7) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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4XUB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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