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5MG2
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CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN TAF1 IN COMPLEX WITH BAY-299 CHEMICAL PROBE
Descriptor:Transcription initiation factor TFIID subunit 1, 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Authors:Tallant, C., Bouche, L., Holton, S.J., Fedorov, O., Siejka, P., Picaud, S., Krojer, T., Srikannathasan, V., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Hartung, I.V., Haendler, B., Muller, S., Huber, K.V.M., Structural Genomics Consortium (SGC)
Deposit date:2016-11-20
Release date:2017-05-03
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
5N49
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BRPF2 IN COMPLEX WITH COMPOUND 7
Descriptor:Bromodomain-containing protein 1, 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Authors:Bouche, L., Christ, C.D., Siegel, S., Fernandez-Montalvan, A.E., Holton, S.J., Fedorov, O., ter Laak, A., Sugawara, T., Stoeckigt, D., Tallant, C., Bennett, J., Monteiro, O., Saez, L.D., Siejka, P., Meier, J., Puetter, V., Weiske, J., Mueller, S., Huber, K.V.M., Hartung, I.V., Haendler, B.
Deposit date:2017-02-10
Release date:2017-05-03
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
4C9W
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CRYSTAL STRUCTURE OF NUDT1 (MTH1) WITH R-CRIZOTINIB
Descriptor:7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ...
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:2018-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy.
Nature, 508, 2014
4C9X
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CRYSTAL STRUCTURE OF NUDT1 (MTH1) WITH S-CRIZOTINIB
Descriptor:7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE, 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:2018-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy.
Nature, 508, 2014
6F1X
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COMPLEX BETWEEN MTH1 AND COMPOUND 7 (A 7-AZAINDOLE-2-AMIDE DERIVATIVE)
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, SULFATE ION
Authors:Viklund, J., Talagas, A., Tresaugues, L., Andersson, M., Ericsson, U., Forsblom, R., Ginman, T., Hallberg, K., Lindstrom, J., Persson, L., Silvander, C., Rahm, F.
Deposit date:2017-11-23
Release date:2018-03-07
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
6F20
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COMPLEX BETWEEN MTH1 AND COMPOUND 1 (A 7-AZAINDOLE-4-ESTER DERIVATIVE)
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, SULFATE ION, ...
Authors:Viklund, J., Talagas, A., Tresaugues, L., Andersson, M., Ericsson, U., Forsblom, R., Ginman, T., Hallberg, K., Lindstrom, J., Persson, L., Silvander, C., Rahm, F.
Deposit date:2017-11-23
Release date:2018-03-07
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
6F22
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COMPLEX BETWEEN MTH1 AND COMPOUND 29 (A 4-AMINO-2,7-DIAZAINDOLE DERIVATIVE)
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, SULFATE ION
Authors:Viklund, J., Talagas, A., Tresaugues, L., Andersson, M., Ericsson, U., Forsblom, R., Ginman, T., Hallberg, K., Lindstrom, J., Persson, L., Silvander, C., Rahm, F.
Deposit date:2017-11-23
Release date:2018-03-07
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
6F23
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COMPLEX BETWEEN MTH1 AND COMPOUND 16 (A 4-AMINO-7-AZAINDOLE DERIVATIVE)
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine, SULFATE ION, ...
Authors:Viklund, J., Tresaugues, L., Talagas, A., Andersson, M., Ericsson, U., Forsblom, R., Ginman, T., Hallberg, K., Lindstrom, J., Persson, L., Silvander, C., Rahm, F.
Deposit date:2017-11-23
Release date:2018-03-07
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
6HT0
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CRYSTAL STRUCTURE OF MLLT1 (ENL) YEATS DOMAIN IN COMPLEXED WITH COMPOUND 94
Descriptor:Protein ENL, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Heidenreich, D., Chaikuad, A., Moustakim, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Fedorov, O., Brennan, P.E., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2018-10-02
Release date:2018-10-17
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
6HT1
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CRYSTAL STRUCTURE OF MLLT1 (ENL) YEATS DOMAIN IN COMPLEXED WITH SGC-IMLLT (COMPOUND 92)
Descriptor:Protein ENL, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Heidenreich, D., Chaikuad, A., Moustakim, M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Fedorov, O., Brennan, P.E., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2018-10-02
Release date:2018-10-17
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018