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5HHW
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CRYSTAL STRUCTURE OF INSULIN RECEPTOR KINASE DOMAIN IN COMPLEX WITH CIS-(R)-7-(3-(AZETIDIN-1-YLMETHYL)CYCLOBUTYL)-5-(3-((TETRAHYDRO-2H-PYRAN-2-YL)METHOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE.
Descriptor:Insulin receptor, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, 1,2-ETHANEDIOL
Authors:Scheufler, C., Izaac, A., Stauffer, F.
Deposit date:2016-01-11
Release date:2016-04-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
1L6S
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CRYSTAL STRUCTURE OF PORPHOBILINOGEN SYNTHASE COMPLEXED WITH THE INHIBITOR 4,7-DIOXOSEBACIC ACID
Descriptor:PORPHOBILINOGEN SYNTHASE, ZINC ION, MAGNESIUM ION, ...
Authors:Jaffe, E.K., Kervinen, J., Martins, J., Stauffer, F., Neier, R., Wlodawer, A., Zdanov, A.
Deposit date:2002-03-13
Release date:2002-04-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Species-Specific Inhibition of Porphobilinogen Synthase by 4-Oxosebacic Acid
J.Biol.Chem., 277, 2002
1L6Y
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CRYSTAL STRUCTURE OF PORPHOBILINOGEN SYNTHASE COMPLEXED WITH THE INHIBITOR 4-OXOSEBACIC ACID
Descriptor:PORPHOBILINOGEN SYNTHASE, ZINC ION, MAGNESIUM ION, ...
Authors:Jaffe, E.K., Kervinen, J., Martins, J., Stauffer, F., Neier, R., Wlodawer, A., Zdanov, A.
Deposit date:2002-03-14
Release date:2002-04-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Species-Specific Inhibition of Porphobilinogen Synthase by 4-Oxosebacic Acid
J.Biol.Chem., 277, 2002
1GZG
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COMPLEX OF A MG2-DEPENDENT PORPHOBILINOGEN SYNTHASE FROM PSEUDOMONAS AERUGINOSA (MUTANT D139N) WITH 5-FLUOROLEVULINIC ACID
Descriptor:DELTA-AMINOLEVULINIC ACID DEHYDRATASE, 5-FLUOROLEVULINIC ACID, MAGNESIUM ION, ...
Authors:Frere, F., Schubert, W.-D., Stauffer, F., Frankenberg, N., Neier, R., Jahn, D., Heinz, D.W.
Deposit date:2002-05-21
Release date:2002-06-27
Last modified:2018-11-21
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure of porphobilinogen synthase from Pseudomonas aeruginosa in complex with 5-fluorolevulinic acid suggests a double Schiff base mechanism.
J. Mol. Biol., 320, 2002
1EB3
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YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 4,7-DIOXOSEBACIC ACID COMPLEX
Descriptor:5-AMINOLAEVULINIC ACID DEHYDRATASE, 4,7-DIOXOSEBACIC ACID, ZINC ION
Authors:Erskine, P.T., Coates, L., Newbold, R., Brindley, A.A., Stauffer, F., Wood, S.P., Warren, M.J., Cooper, J.B., Shoolingin-Jordan, P.M., Neier, R.
Deposit date:2001-07-18
Release date:2001-08-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The X-Ray Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with Two Diacid Inhibitors
FEBS Lett., 503, 2001
1I8J
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CRYSTAL STRUCTURE OF PORPHOBILINOGEN SYNTHASE COMPLEXED WITH THE INHIBITOR 4,7-DIOXOSEBACIC ACID
Descriptor:PORPHOBILINOGEN SYNTHASE, ZINC ION, MAGNESIUM ION, ...
Authors:Kervinen, J., Jaffe, E.K., Stauffer, F., Neier, R., Wlodawer, A., Zdanov, A.
Deposit date:2001-03-14
Release date:2001-06-20
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanistic basis for suicide inactivation of porphobilinogen synthase by 4,7-dioxosebacic acid, an inhibitor that shows dramatic species selectivity.
Biochemistry, 40, 2001
1W31
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YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX
Descriptor:DELTA-AMINOLEVULINIC ACID DEHYDRATASE, 5-HYDROXYLAEVULINIC ACID, ZINC ION
Authors:Erskine, P.T., Coates, L., Newbold, R., Brindley, A.A., Stauffer, F., Beaven, G.D.E., Gill, R., Wood, S.P., Warren, M.J., Cooper, J.B., Shoolingin-Jordan, P.M., Neier, R.
Deposit date:2004-07-11
Release date:2005-08-23
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with the Inhibitor 5-Hydroxylaevulinic Acid
Acta Crystallogr.,Sect.D, 61, 2005
5DTM
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD1 [4-(2,6-DICHLOROBENZOYL)-N-METHYL-1H-PYRROLE-2-CARBOXAMIDE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide
Authors:Scheufler, C., Be, C., Moebitz, H., Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTQ
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD3 [(2,6-DICHLOROPHENYL)(QUINOLIN-6-YL)METHANONE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, (2,6-dichlorophenyl)(quinolin-6-yl)methanone
Authors:Scheufler, C., Be, C., Moebitz, H., Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTR
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD5 [N-(2,6-DICHLOROPHENYL)-4-METHOXY-N-METHYLQUINOLIN-6-AMINE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
Authors:Scheufler, C., Be, C., Moebitz, H., Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5MVS
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH ADENOSINE AND INHIBITOR CPD1 [N6-(2,6-DICHLOROPHENYL)-N6-(PENT-2-YN-1-YL)QUINOLINE-4,6-DIAMINE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, ADENOSINE, ...
Authors:Be, C., Koch, E., Gaul, C., Stauffer, F., Moebitz, H., Scheufler, C.
Deposit date:2017-01-17
Release date:2017-03-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW3
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD1 [N6-(2,6-DICHLOROPHENYL)-N6-(PENT-2-YN-1-YL)QUINOLINE-4,6-DIAMINE] AND INHIBITOR CPD2 [(R)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-3-AMINE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine, ...
Authors:Be, C., Koch, E., Gaul, C., Stauffer, F., Moebitz, H., Scheufler, C.
Deposit date:2017-01-18
Release date:2017-03-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW4
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD7 [N-(3-(((R)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-3-YL)(METHYL)AMINO)PROPYL)-2-(3-(2-CHLORO-3-(2-METHYLPYRIDIN-3-YL)BENZO[B]THIOPHEN-5-YL)UREIDO)ACETAMIDE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ...
Authors:Be, C., Koch, E., Gaul, C., Stauffer, F., Moebitz, H., Scheufler, C.
Deposit date:2017-01-18
Release date:2017-03-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5HZN
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STRUCTURE OF NVP-AEW541 IN COMPLEX WITH IGF-1R KINASE
Descriptor:Insulin-like growth factor 1 receptor, 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Cowan-Jacob, S.W.
Deposit date:2016-02-02
Release date:2016-04-06
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5DGM
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH MONOPHOSPHONATE COMPOUND 7
Descriptor:Farnesyl pyrophosphate synthase, {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid, PHOSPHATE ION
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015
5DGS
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH THE MONOPHOSPHONATE COMPOUND 15
Descriptor:Farnesyl pyrophosphate synthase, {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015
5DIQ
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH SALICYLIC ACID DERIVATIVE 3A
Descriptor:Farnesyl pyrophosphate synthase, GLYCEROL, 2-(naphthalen-1-ylmethoxy)benzoic acid, ...
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-09-01
Release date:2015-09-30
Last modified:2016-07-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJP
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH BIARYL COMPOUND 5
Descriptor:Farnesyl pyrophosphate synthase, 4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-09-02
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJR
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH BIARYL COMPOUND 6
Descriptor:Farnesyl pyrophosphate synthase, GLYCEROL, 1H,1'H-4,4'-biindole-2-carboxylic acid, ...
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-09-02
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJV
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH BIARYL COMPOUND 8E
Descriptor:Farnesyl pyrophosphate synthase, 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-09-02
Release date:2015-10-07
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5IS5
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DISCOVERY AND PHARMACOLOGICAL CHARACTERIZATION OF NOVEL QUINAZOLINE-BASED PI3K DELTA-SELECTIVE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
Authors:Gutmann, S., Rummel, G., Shrestha, B.
Deposit date:2016-03-15
Release date:2016-08-10
Last modified:2017-01-18
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5ITD
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CRYSTAL STRUCTURE OF PI3K ALPHA WITH PI3K DELTA INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2016-03-16
Release date:2016-09-07
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5DGN
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH COMPOUND 13
Descriptor:Farnesyl pyrophosphate synthase, 8-(naphthalen-1-yl)quinoline-2-carboxylic acid
Authors:Rondeau, J.M., Bourgier, E., Lehmann, S.
Deposit date:2015-08-28
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
1GJP
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SCHIFF-BASE COMPLEX OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE WITH 4-OXOSEBACIC ACID
Descriptor:5-AMINOLAEVULINIC ACID DEHYDRATASE, 4-OXODECANEDIOIC ACID, ZINC ION
Authors:Erskine, P.T., Coates, L., Newbold, R., Brindley, A.A., Wood, S.P., Warren, M.J., Cooper, J.B., Shoolingin-Jordan, P.M., Neier, R.
Deposit date:2001-08-01
Release date:2001-08-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The X-Ray Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with Two Diacid Inhibitors
FEBS Lett., 503, 2001
5DRT
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CRYSTAL STRUCTURE OF DOT1L IN COMPLEX WITH INHIBITOR CPD2 [2-(2-(5-((2-CHLOROPHENOXY)METHYL)-1H-TETRAZOL-1-YL)ACETYL)-N-(4-CHLOROPHENYL)HYDRAZINECARBOXAMIDE]
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-79 specific, 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, ...
Authors:Scheufler, C., Gaul, C., Be, C., Moebitz, H.
Deposit date:2015-09-16
Release date:2016-06-15
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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