5QTQ
 
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-1169 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoroquinazolin-4(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTO
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 1R-0641 | | Descriptor: | 1,2-ETHANEDIOL, 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTL
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with GB-0804 | | Descriptor: | 1,2-ETHANEDIOL, 4-(trifluoromethyl)pyrimidin-2-amine, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-10-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTP
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with AE-0227 | | Descriptor: | 1,2-ETHANEDIOL, 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTR
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-3764 | | Descriptor: | 1,2-ETHANEDIOL, 6-fluoroquinazolin-4(3H)-one, MAGNESIUM ION, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-10-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTM
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with FS-2639 | | Descriptor: | 1,2-ETHANEDIOL, 7-fluoroquinazolin-4(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QTS
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 8J-537S | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3O0T
 | | Crystal structure of human phosphoglycerate mutase family member 5 (PGAM5) in complex with phosphate | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Serine/threonine-protein phosphatase PGAM5, ... | | Authors: | Chaikuad, A, Alfano, I, Picaud, S, Filippakopoulos, P, Barr, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Takeda, K, Ichijo, H, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-07-20 | | Release date: | 2010-10-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.
Structure, 25, 2017
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3H9E
 | | Crystal structure of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase (GAPDS) complex with NAD and phosphate | | Descriptor: | 1,2-ETHANEDIOL, Glyceraldehyde-3-phosphate dehydrogenase, testis-specific, ... | | Authors: | Chaikuad, A, Shafqat, N, Yue, W, Cocking, R, Bray, J.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure and kinetic characterization of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase, GAPDS.
Biochem.J., 435, 2011
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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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3C49
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948 | | Descriptor: | 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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3C4H
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313 | | Descriptor: | 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Collins, R, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-30 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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4GF1
 | | Crystal Structure of Certhrax | | Descriptor: | Putative ADP-ribosyltransferase Certhrax, UNKNOWN ATOM OR ION | | Authors: | Hong, B.S, Dimov, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-02 | | Release date: | 2012-09-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Certhrax Toxin, an Anthrax-related ADP-ribosyltransferase from Bacillus cereus.
J.Biol.Chem., 287, 2012
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3SMR
 | | Crystal structure of human WD repeat domain 5 with compound | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Wasney, G.A, Tempel, W, Senisterra, G, Bolshan, Y, Smil, D, Nguyen, K.T, Hajian, T, Poda, G, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
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3FEG
 | | Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide | | Descriptor: | (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hong, B.S, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-11-29 | | Release date: | 2008-12-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
J.Biol.Chem., 285, 2010
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3CD3
 | | Crystal structure of phosphorylated human feline sarcoma viral oncogene homologue (v-FES) in complex with staurosporine and a consensus peptide | | Descriptor: | CHLORIDE ION, Proto-oncogene tyrosine-protein kinase Fes/Fps, STAUROSPORINE, ... | | Authors: | Filippakopoulos, P, Salah, E, Cooper, C, Picaud, S.S, Elkins, J.M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-26 | | Release date: | 2008-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Cell(Cambridge,Mass.), 134, 2008
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4OCT
 | | Crystal structure of human ALKBH5 crystallized in the presence of Mn^{2+} and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, MANGANESE (II) ION, RNA demethylase ALKBH5, ... | | Authors: | Tempel, W, Chao, X, Liu, K, Dong, A, Cerovina, T, He, H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-01-09 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structures of human ALKBH5 demethylase reveal a unique binding mode for specific single-stranded N6-methyladenosine RNA demethylation.
J.Biol.Chem., 289, 2014
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3CBL
 | | Crystal structure of human feline sarcoma viral oncogene homologue (v-FES) in complex with staurosporine and a consensus peptide | | Descriptor: | Proto-oncogene tyrosine-protein kinase Fes/Fps, STAUROSPORINE, Synthetic peptide | | Authors: | Filippakopoulos, P, Salah, E, Cooper, C, Picaud, S.S, Elkins, J.M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-22 | | Release date: | 2008-03-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Cell(Cambridge,Mass.), 134, 2008
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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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3SE2
 | | Human poly(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with 6(5H)-phenanthridinone | | Descriptor: | 3-aminobenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Graslund, S, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Thorsell, A.G, Tresaugues, L, Weigelt, J, Siponen, M.I, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-10 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Nat.Biotechnol., 30, 2012
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3PFW
 | | Crystal structure of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase (GAPDS) complex with NAD, a binary form | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, testis-specific, ... | | Authors: | Chaikuad, A, Shafqat, N, Yue, W.W, Cocking, R, Bray, J.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-29 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and kinetic characterization of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase, GAPDS.
Biochem.J., 435, 2011
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4FLP
 | | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Bromodomain testis-specific protein, POTASSIUM ION | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Canning, P, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bradner, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-15 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Small-Molecule Inhibition of BRDT for Male Contraception.
Cell(Cambridge,Mass.), 150, 2012
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3G15
 | | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | | Descriptor: | (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium), ADENOSINE-5'-DIPHOSPHATE, Choline kinase alpha, ... | | Authors: | Hong, B.S, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-01-29 | | Release date: | 2009-02-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
J.Biol.Chem., 285, 2010
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4NRB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-1 N01197 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
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3GFW
 | | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrolo-pyridin ligand | | Descriptor: | 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK | | Authors: | Filippakopoulos, P, Soundararajan, M, Choi, H, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Grey, N, 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 (2.74 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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