6T6A
 
 | | Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | | Descriptor: | 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Molecules, 24, 2019
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3MY0
 | | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-08 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
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3EOE
 | | Crystal Structure of Pyruvate Kinase from toxoplasma gondii, 55.m00007 | | Descriptor: | GLYCEROL, Pyruvate kinase | | Authors: | Wernimont, A.K, Lew, J, Kozieradzki, I, Wasney, G, Hassani, A, Vedadi, M, Cossar, D, Schapiro, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Pizarro, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-26 | | Release date: | 2008-10-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The crystal structure of Toxoplasma gondii pyruvate kinase 1.
Plos One, 5, 2010
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3N3K
 | | The catalytic domain of USP8 in complex with a USP8 specific inhibitor | | Descriptor: | Ubiquitin, Ubiquitin carboxyl-terminal hydrolase 8, ZINC ION | | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Allali-Hassani, A, Lam, R, Ernst, A, Sidhu, S, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-20 | | Release date: | 2010-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A strategy for modulation of enzymes in the ubiquitin system.
Science, 339, 2013
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3SOM
 | | crystal structure of human MMACHC | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-ETHANETHIOL, 5'-DEOXYADENOSINE, ... | | Authors: | Krojer, T, Froese, D.S, von Delft, F, Muniz, J.R, Gileadi, C, Vollmar, M, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Gravel, R.A, Yue, W.W, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-30 | | Release date: | 2011-07-27 | | Last modified: | 2015-04-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of MMACHC reveals an arginine-rich pocket and a domain-swapped dimer for its B12 processing function.
Biochemistry, 51, 2012
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6DXH
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate | | Descriptor: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | | Authors: | Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-28 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
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3EPZ
 | | Structure of the replication foci-targeting sequence of human DNA cytosine methyltransferase DNMT1 | | Descriptor: | DNA (cytosine-5)-methyltransferase 1, GLYCEROL, SODIUM ION, ... | | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-30 | | Release date: | 2008-11-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The replication focus targeting sequence (RFTS) domain is a DNA-competitive inhibitor of Dnmt1.
J.Biol.Chem., 286, 2011
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4TLG
 | | Crystal structure of SEC14-like protein 4 (SEC14L4) | | Descriptor: | 1,2-ETHANEDIOL, SEC14-like protein 4, UNDECANOIC ACID | | Authors: | Vollmar, M, Kopec, J, Kiyani, W, Shrestha, L, Sorrell, F, Krojer, T, Williams, E, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2014-05-29 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of SEC14-like protein 4 (SEC14L4)
To Be Published
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5UU1
 | | Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to BI-D1870 | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase VRK2 | | Authors: | Counago, R.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-15 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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5A80
 | | Crystal structure of human JMJD2A in complex with compound 40 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-11 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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3GG8
 | | Crystal structure of the Toxoplasma gondii Pyruvate Kinase N terminal truncated | | Descriptor: | GLYCEROL, Pyruvate kinase, SULFATE ION | | Authors: | Wernimont, A.K, Lew, J, Allali-Hassani, A, Vedadi, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hills, T, Schapira, M, Hui, R, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | The crystal structure of Toxoplasma gondii pyruvate kinase 1.
Plos One, 5, 2010
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3GG3
 | | Crystal Structure of the Bromodomain of Human PCAF | | Descriptor: | CHLORIDE ION, Histone acetyltransferase PCAF | | Authors: | Filippakopoulos, P, Keates, T, Picaud, S, Rehana, K, Fedorov, O, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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5A6R
 | | Crystal structure of the BTB domain of human KCTD17 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD17 | | Authors: | Pinkas, D.M, Sorrell, F, Sanvitale, C.E, Goubin, S, Williams, E, Newman, J.A, Pearce, N.M, Neshich, I, Pike, A.C.W, MacKenzie, A, Quigley, A, Faust, B, Carpenter, E.P, Tallant, C, Kopec, J, Chalk, R, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-06-30 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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3KR8
 | | Human tankyrase 2 - catalytic PARP domain in complex with an inhibitor XAV939 | | Descriptor: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, SULFATE ION, ... | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-18 | | Release date: | 2009-12-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the interaction between tankyrase-2 and a potent Wnt-signaling inhibitor.
J.Med.Chem., 53, 2010
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3L11
 | | Crystal Structure of the Ring Domain of RNF168 | | Descriptor: | E3 ubiquitin-protein ligase RNF168, MALONATE ION, ZINC ION | | Authors: | Neculai, D, Yermekbayeva, L, Crombet, L, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-12-10 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Molecular insights into the function of RING finger (RNF)-containing proteins hRNF8 and hRNF168 in Ubc13/Mms2-dependent ubiquitylation.
J.Biol.Chem., 287, 2012
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3GZD
 | | Human selenocysteine lyase, P1 crystal form | | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, NITRATE ION, Selenocysteine lyase | | Authors: | Karlberg, T, Hogbom, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-07 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical discrimination between selenium and sulfur 1: a single residue provides selenium specificity to human selenocysteine lyase.
Plos One, 7, 2012
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3U23
 | | Atomic resolution crystal structure of the 2nd SH3 domain from human CD2AP (CMS) in complex with a proline-rich peptide from human RIN3 | | Descriptor: | 1,2-ETHANEDIOL, CD2-associated protein, Ras and Rab interactor 3 | | Authors: | Simister, P.C, Rouka, E, Janning, M, Muniz, J.R.C, Kirsch, K.H, Knapp, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Krojer, T, Edwards, A.M, Weigelt, J, Bountra, C, Feller, S.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-09-30 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Differential Recognition Preferences of the Three Src Homology 3 (SH3) Domains from the Adaptor CD2-associated Protein (CD2AP) and Direct Association with Ras and Rab Interactor 3 (RIN3).
J.Biol.Chem., 290, 2015
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3LDW
 | | Crystal Structure of Plasmodium vivax geranylgeranylpyrophosphate synthase PVX_092040 with zoledronate and IPP bound | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | | Authors: | Wernimont, A.K, Lew, J, Zhao, Y, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-13 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites.
J.Biol.Chem., 286, 2011
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3H8H
 | | Structure of the C-terminal domain of human RNF2/RING1B; | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase RING2, GLYCEROL, ... | | Authors: | Walker, J.R, Bezsonova, I, Bacik, J, Duan, S, 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: | 2009-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ring1B contains a ubiquitin-like docking module for interaction with Cbx proteins.
Biochemistry, 48, 2009
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3PKI
 | | Human SIRT6 crystal structure in complex with ADP ribose | | Descriptor: | NAD-dependent deacetylase sirtuin-6, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Pan, P.W, Dong, A, Qiu, W, Loppnau, P, Wang, J, Ravichandran, M, Bochkarev, A, Bountra, C, Weigelt, J, Arrowsmith, C.H, Min, J, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-11 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure and biochemical functions of SIRT6.
J.Biol.Chem., 286, 2011
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3TYY
 | | Crystal Structure of Human Lamin-B1 Coil 2 Segment | | Descriptor: | Lamin-B1 | | Authors: | Lam, R, Xu, C, Bian, C.B, Mackenzie, F, Walker, J.R, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-09-26 | | Release date: | 2011-10-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Crystal structures of the coil 2B fragment and the globular tail domain of human lamin B1.
Febs Lett., 586, 2012
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4TXC
 | | Crystal Structure of DAPK1 kinase domain in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol, Death-associated protein kinase 1 | | Authors: | Sorrell, F.J, Krojer, T, Wilbek, T.S, Skovgaard, T, Berthelsen, J, Dixon-Clarke, S, Chalk, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Stromgaard, K, Knapp, S. | | Deposit date: | 2014-07-03 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Identification and characterization of a small-molecule inhibitor of death-associated protein kinase 1.
Chembiochem, 16, 2015
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4IA9
 | | Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Bolshan, Y, Getlik, M, Tempel, W, Kuznetsova, E, Wasney, G.A, Hajian, T, Poda, G, Nguyen, K.T, Schapira, M, Brown, P.J, Al-awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Smil, D, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-06 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
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3RCW
 | | Crystal Structure of the bromodomain of human BRD1 | | Descriptor: | 1,2-ETHANEDIOL, 1-methylpyrrolidin-2-one, ACETATE ION, ... | | Authors: | Filippakopoulos, P, Keates, T, Picaud, S, Felletar, I, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-03-31 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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3HME
 | | Crystal structure of human bromodomain containing 9 isoform 1 (BRD9) | | Descriptor: | Bromodomain-containing protein 9 | | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Picaud, S, Roos, A, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-29 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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