5Q6T
 
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 166) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q7P
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 198) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q8Z
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 245) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q9C
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 258) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QIZ
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103080 | | Descriptor: | N-[(5-chlorothiophen-2-yl)methyl]acetamide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2 | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5Q9S
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 274) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QR5
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2241115980 | | Descriptor: | 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine, 5-aminolevulinate synthase, erythroid-specific, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4HBW
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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5QT1
 | | PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOMB000017a | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-amino-2-hydroxyphenyl)ethan-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V. | | Deposit date: | 2019-06-25 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QIP
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ubiquitin thioesterase OTUB2, ... | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5QIV
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102998 | | Descriptor: | 1,2-ETHANEDIOL, N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide, UNKNOWN LIGAND, ... | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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4HBY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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5QQX
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z373768900 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4HBV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4CCZ
 | | Crystal structure of human 5-methyltetrahydrofolate-homocysteine methyltransferase, the homocysteine and folate binding domains | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, METHIONINE SYNTHASE | | Authors: | Vollmar, M, Kiyani, W, Krojer, T, Goubin, S, Burgess-Brown, N, von Delft, F, Oppermann, U, Edwards, A, Arrowsmith, C, Bountra, C, Yue, W.W. | | Deposit date: | 2013-10-29 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Human 5-Methyltetrahydrofolate-Homocysteine Methyltransferase, the Homocysteine and Folate Binding Domains
To be Published
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6BYB
 | | Crystal structure of L3MBTL1 MBT Domain with MBK14970 | | Descriptor: | (S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide, 1,2-ETHANEDIOL, Lethal(3)malignant brain tumor-like protein 1, ... | | Authors: | DONG, A, DOBROVETSKY, E, NICHOLSON, B, COX, C, FISCHER, C, ARMACOST, K, SANDERS, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of L3MBTL1 MBT Domain with MBK14970
to be published
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6ES0
 | | Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35 | | Descriptor: | 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Pinkas, D.M, Bufton, J.C, Suebsuwong, C, Ray, S.S, Dai, B, Newman, J.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Degterev, A, Cuny, G.D, Bullock, A.N. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6CC8
 | | Crystal structure MBD3 MBD domain in complex with methylated CpG DNA | | Descriptor: | Methyl-CpG-binding domain protein 3, UNKNOWN ATOM OR ION, methylated CpG DNA | | Authors: | Liu, K, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-06 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural analyses reveal that MBD3 is a methylated CG binder.
Febs J., 286, 2019
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4MXE
 | | Human ESCO1 (Eco1/Ctf7 ortholog), acetyltransferase domain in complex with acetyl-CoA | | Descriptor: | ACETYL COENZYME *A, N-acetyltransferase ESCO1 | | Authors: | Karlberg, T, Wisniewska, M, Thorsell, A.G, Kouznetsova, E, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kraulis, P, Kotenyova, T, Moche, M, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Schutz, P, Svensson, L, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-09-26 | | Release date: | 2015-04-08 | | Last modified: | 2016-05-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Sister Chromatid Cohesion Establishment Factor ESCO1 Operates by Substrate-Assisted Catalysis.
Structure, 24, 2016
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5QRD
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1328968520 | | Descriptor: | 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, 5-aminolevulinate synthase, erythroid-specific, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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6CJI
 | | Candida albicans Hsp90 nucleotide binding domain | | Descriptor: | 1,2-ETHANEDIOL, Heat shock protein 90 homolog | | Authors: | Hutchinson, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, STRUCTURAL GENOMICS CONSORTIUM, S.G.C, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
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5QIQ
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103050 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-bromothiophen-2-yl)methyl]acetamide, ... | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5QR0
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z730649594 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition
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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5Q7R
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 200) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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