5QP2
 
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1170065264 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP5
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259681 | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP6
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1662802141 | | Descriptor: | 1,2-ETHANEDIOL, 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP7
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1230873739 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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2VAG
 | | Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE CLK1, ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | | Authors: | Pike, A.C.W, Bullock, A.N, Fedorov, O, Pilka, E.S, Ugochukwu, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Huber, K, Bracher, F, Knapp, S. | | Deposit date: | 2007-08-31 | | Release date: | 2007-10-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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2WU7
 | | Crystal Structure of the Human CLK3 in complex with V25 | | Descriptor: | CHLORIDE ION, DUAL SPECIFICITY PROTEIN KINASE CLK3, SULFATE ION, ... | | Authors: | Muniz, J.R.C, Fedorov, O, King, O, Filippakopoulos, P, Bullock, A.N, Phillips, C, Heightman, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Bracher, F, Huber, K, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | | Deposit date: | 2009-09-30 | | Release date: | 2009-10-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Chem.Biol, 18, 2011
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8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 2024
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8DKB
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6EJ1
 | | Crystal structure of KDM5B in complex with KDOPZ48a. | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ48a.
to be published
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6EIN
 | | Crystal structure of KDM5B in complex with S49365a. | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of KDM5B in complex with S49365a.
To Be Published
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6EIY
 | | Crystal structure of KDM5B in complex with KDOPZ000034a. | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
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6EJ0
 | | Crystal structure of KDM5B in complex with KDOPZ000049a. | | Descriptor: | 1,2-ETHANEDIOL, 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000049a.
to be published
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6EKK
 | | Crystal structure of GEF domain of DENND 1A in complex with Rab GTPase Rab35-GDP bound state. | | Descriptor: | 1,2-ETHANEDIOL, DENN domain-containing protein 1A, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Srikannathasan, V, Szykowska, A, Tallant, C, Strain-Damerell, C, Kopec, J, Kupinska, K, Mukhopadhyay, S, Gavin, M, Wang, D, Chalk, R, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2017-09-26 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of DENND1A-RAB35 complex with GDP bound state.
To be published
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6EIU
 | | Crystal structure of KDM5B in complex with KDOPZ29a | | Descriptor: | 1,2-ETHANEDIOL, 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ29a.
to be published
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4C9W
 | | Crystal structure of NUDT1 (MTH1) with R-crizotinib | | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Raynor, J, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2013-10-03 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy.
Nature, 508, 2014
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4C9X
 | | Crystal structure of NUDT1 (MTH1) with S-crizotinib | | Descriptor: | 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2013-10-03 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy.
Nature, 508, 2014
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5FWJ
 | | Crystal structure of human JARID1C in complex with KDM5-C49 | | Descriptor: | 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, HISTONE DEMETHYLASE JARID1C, MAGNESIUM ION, ... | | Authors: | Srikannathasan, V, Szykowska, A, Strain-Damerell, C, Kopec, J, Nowak, R, Gileadi, C, Johansson, C, Kupinska, K, Burgess-Brown, N.A, Shrestha, L, Dong, W, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Huber, K, Oppermann, U. | | Deposit date: | 2016-02-17 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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6YTG
 | | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6EK6
 | | Crystal structure of KDM5B in complex with S49195a. | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-25 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of KDM5B in complex with S49195a.
To be published
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6G5P
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | | Descriptor: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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5FPL
 | | Crystal structure of human JARID1B in complex with CCT363901 | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Yann-Vai, L.B, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Huber, K, Oppermann, U. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5T3P
 | | Crystal structure of Human Peroxisomal coenzyme A diphosphatase NUDT7 | | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal coenzyme A diphosphatase NUDT7 | | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Kopec, J, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2016-08-26 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal structure of Human Peroxisomal coenzyme A diphosphatase NUDT7
To Be Published
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5LW9
 | | Crystal structure of human JARID1B in complex with S40563a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40563a
to be published
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5LUG
 | | Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide | | Descriptor: | 1,2-ETHANEDIOL, ALA-ARG-THR-M3L-GLN-THR-ALA-2MR-LYS-SER, N3, ... | | Authors: | Srikannathasan, V, Gileadi, C, Talon, R, Shrestha, L, Kopec, J, Szykowska, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-08 | | Release date: | 2017-09-20 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide
To be published
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5LWB
 | | Crystal structure of human JARID1B in complex with S40650a | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-10-26 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40650a
to be published
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