6XCG
 
 | | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound UNC6934 | | Descriptor: | Histone-lysine N-methyltransferase NSD2, N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide, UNKNOWN ATOM OR ION | | Authors: | Zhou, M.Q, Dong, A, Ingerman, L.A, Hanley, R.P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-08 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
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6GR8
 | | Human AURKC INCENP complex bound to BRD-7880 | | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase C, 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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | AURKC INCENP complex bound to BRD-7880
To Be Published
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6Y2C
 | | Crystal structure of the third KH domain of FUBP1 | | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1, ZINC ION | | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
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6Y4T
 | | Crystal structure of p38 in complex with SR63. | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6FM9
 | | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) | | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase | | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-01-30 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design.
Cell, 175, 2018
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6Y4X
 | | Crystal structure of p38 in complex with SR72 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6Y4V
 | | Crystal structure of p38 in complex with SR68 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-23 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6Y3U
 | | Crystal structure of PPARgamma in complex with compound (R)-16 | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-18 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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6Y6V
 | | p38a bound with MCP-81 | | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-27 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6YK7
 | | Crystal structure of p38 in complex with SR43 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-05 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6Y24
 | | Crystal structure of fourth KH domain of FUBP1 | | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1 | | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-14 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Sci Rep, 10, 2020
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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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6HK6
 | | Human RIOK2 bound to inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Wang, J, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S, Elkins, J.M. | | Deposit date: | 2018-09-05 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of human RIOK2 bound to a specific inhibitor.
Open Biology, 9, 2019
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6HDP
 | | Human DYRK2 bound to Scorzodihydrostilbene A | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, SODIUM ION, Scorzodihydrostilbene A | | Authors: | Elkins, J.M, Soundararajan, M, Proksch, P, Meijer, L, Vollmar, M, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S. | | Deposit date: | 2018-08-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DYRK2 bound to Scorzodihydrostilbene A
To Be Published
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6HDR
 | | Human DYRK2 bound to Curcumin | | Descriptor: | DITHIANE DIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, PHOSPHATE ION, ... | | Authors: | Elkins, J.M, Soundararajan, M, Vollmar, M, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S. | | Deposit date: | 2018-08-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | DYRK2 bound to Curcumin
To Be Published
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6EQL
 | | Crystal Structure of Human Glycogenin-1 (GYG1) Tyr195pIPhe mutant complexed with manganese and UDP | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Bailey, H.J, Kopec, J, Bilyard, M.K, Bezerra, G.A, Seo Lee, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Davis, B.G, Yue, W.W. | | Deposit date: | 2017-10-13 | | Release date: | 2017-12-20 | | Last modified: | 2018-11-14 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis.
Nature, 563, 2018
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6HVD
 | | Human SLK bound to a maleimide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione, STE20-like serine/threonine-protein kinase, ... | | Authors: | Sorrell, F.J, Berger, B.T, Salah, E, Serafim, R.A.M, Savitsky, P.A, Krojer, T, Bailey, H.J, Pinkas, D, Burgess-Brown, N.A, von Delft, F, Knapp, S, Arrowsmith, C, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2018-10-10 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Human SLK bound to a maleimide inhibitor
To Be Published
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5EAP
 | | Crystal structure of human WDR5 in complex with compound 9e | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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5EAR
 | | Crystal structure of human WDR5 in complex with compound 9d | | Descriptor: | 1,2-ETHANEDIOL, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, SULFATE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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4BW5
 | | Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CADMIUM ION, POTASSIUM CHANNEL SUBFAMILY K MEMBER 10, ... | | Authors: | Pike, A.C.W, Dong, Y.Y, Dong, L, Quigley, A, Shrestha, L, Mukhopadhyay, S, Strain-Damerell, C, Goubin, S, Grieben, M, Shintre, C.A, Mackenzie, A, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N, Carpenter, E.P. | | Deposit date: | 2013-06-30 | | Release date: | 2013-07-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | K2P Channel Gating Mechanisms Revealed by Structures of Trek-2 and a Complex with Prozac
Science, 347, 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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5E8R
 | | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | | Descriptor: | CHLORIDE ION, N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine, Protein arginine N-methyltransferase 6, ... | | Authors: | DONG, A, ZENG, H, LIU, J, TEMPEL, W, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, JIN, J, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-14 | | Release date: | 2015-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Potent, Selective, and Cell-Active Inhibitor of Human Type I Protein Arginine Methyltransferases.
Acs Chem.Biol., 11, 2016
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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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5A15
 | | Crystal structure of the BTB domain of human KCTD16 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD16 | | Authors: | Pinkas, D.M, Sanvitale, C.E, Solcan, N, Goubin, S, Canning, P, Dixon Clarke, S.E, Talon, R, Wiggers, H.J, Fitzpatrick, F, Tallant, C, Kopec, J, 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: | 2015-04-28 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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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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