Author results

4DX0
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STRUCTURE OF THE 14-3-3/PMA2 COMPLEX STABILIZED BY A PYRAZOLE DERIVATIVE
Descriptor:14-3-3-like protein E, N.plumbaginifolia H+-translocating ATPase mRNA, 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
Authors:Richter, A., Rose, R., Hedberg, C., Waldmann, H., Ottmann, C.
Deposit date:2012-02-27
Release date:2012-05-30
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:An Optimised Small-Molecule Stabiliser of the 14-3-3-PMA2 Protein-Protein Interaction.
Chemistry, 18, 2012
4O2P
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KINASE DOMAIN OF CSRC IN COMPLEX WITH A SUBSTITUTED PYRAZOLOPYRIMIDINE
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Richters, A., Rauh, D.
Deposit date:2013-12-17
Release date:2015-03-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
J.Med.Chem., 58, 2015
3TZ7
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL103
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
Authors:Gruetter, C., Richters, A., Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3TZ8
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL104
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
Authors:Gruetter, C., Richters, A., Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3TZ9
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL130
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
Authors:Gruetter, C., Richters, A., Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
4FIC
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KINASE DOMAIN OF CSRC IN COMPLEX WITH A HINGE REGION-BINDING FRAGMENT
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
Authors:Richters, A., Rauh, D.
Deposit date:2012-06-08
Release date:2013-04-10
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
4L8M
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HUMAN P38 MAP KINASE IN COMPLEX WITH A DIBENZOXEPINONE
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
Authors:Richters, A., Mayer-Wrangowski, S.C., Gruetter, C., Rauh, D.
Deposit date:2013-06-17
Release date:2013-10-30
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
4RVT
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MAP4K4 IN COMPLEX WITH A PYRIDIN-2(1H)-ONE DERIVATIVE
Descriptor:Mitogen-activated protein kinase kinase kinase kinase 4, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Richters, A., Becker, C., Kleine, S., Rauh, D.
Deposit date:2014-11-27
Release date:2015-05-27
Last modified:2015-10-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
5D12
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL40
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
Authors:Becker, C., Richters, A., Engel, J., Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-09
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
6HEZ
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M TUBERCULOSIS DPRE1 IN COMPLEX WITH BTZ043
Descriptor:Decaprenylphosphoryl-beta-D-ribose oxidase, 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Futterer, K., Batt, S.M., Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HF0
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M. TUBERCULOSIS DPRE1 COVALENTLY BOUND TO A NITROBENZOXACINONE.
Descriptor:Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
Authors:Futterer, K., Batt, S.M., Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.384 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HF3
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M TUBERCULOSIS DPRE1 IN COMPLEX WITH A COVALENTLY BOUND NITROBENZOTHIAZINONE
Descriptor:Decaprenylphosphoryl-beta-D-ribose oxidase, 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, ...
Authors:Futterer, K., Batt, S.M., Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HFV
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MYCOBACTERIUM TUBERCULOSIS DPRE1 IN COMPLEX WITH CMP2
Descriptor:Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Chung, C.
Deposit date:2018-08-21
Release date:2018-09-19
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HFW
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MYCOBACTERIUM TUBERCULOSIS DPRE1 IN COMPLEX WITH CMP1
Descriptor:Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Chung, C.
Deposit date:2018-08-21
Release date:2018-09-19
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
3UVR
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HUMAN P38 MAP KINASE IN COMPLEX WITH KM064
Descriptor:Mitogen-activated protein kinase 14, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea, B-OCTYLGLUCOSIDE
Authors:Richters, A., Mayer-Wrangowski, S.C., Gruetter, C., Rauh, D.
Deposit date:2011-11-30
Release date:2012-12-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:

5N47
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STRUCTURE OF ANTICALIN N7E IN COMPLEX WITH THE THREE-DOMAIN FRAGMENT FN7B8 OF HUMAN ONCOFETAL FIBRONECTIN
Descriptor:Neutrophil gelatinase-associated lipocalin, Fibronectin
Authors:Schiefner, A., Skerra, A.
Deposit date:2017-02-10
Release date:2018-02-14
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:Anticalins Reveal High Plasticity in the Mode of Complex Formation with a Common Tumor Antigen.
Structure, 26, 2018
5N48
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STRUCTURE OF ANTICALIN N9B IN COMPLEX WITH EXTRA-DOMAIN B OF HUMAN ONCOFETAL FIBRONECTIN
Descriptor:Neutrophil gelatinase-associated lipocalin, Fibronectin
Authors:Schiefner, A., Skerra, A.
Deposit date:2017-02-10
Release date:2018-02-14
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Anticalins Reveal High Plasticity in the Mode of Complex Formation with a Common Tumor Antigen.
Structure, 26, 2018
3QUE
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HUMAN P38 MAP KINASE IN COMPLEX WITH SKEPINONE-L
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
Authors:Gruetter, C., Mayer-Wrangowski, S., Richters, A., Rauh, D.
Deposit date:2011-02-23
Release date:2012-01-18
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
3UVP
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HUMAN P38 MAP KINASE IN COMPLEX WITH A BENZAMIDE SUBSTITUTED BENZOSUBERONE
Descriptor:Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, B-OCTYLGLUCOSIDE
Authors:Mayer-Wrangowski, S.C., Richters, A., Gruetter, C., Rauh, D.
Deposit date:2011-11-30
Release date:2012-11-07
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
3UVQ
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HUMAN P38 MAP KINASE IN COMPLEX WITH A DIBENZOSUBERONE DERIVATIVE
Descriptor:Mitogen-activated protein kinase 14, N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide, B-OCTYLGLUCOSIDE
Authors:Mayer-Wrangowski, S.C., Richters, A., Gruetter, C., Rauh, D.
Deposit date:2011-11-30
Release date:2012-12-05
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity.
J.Med.Chem., 56, 2013
4E7W
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STRUCTURE OF GSK3 FROM USTILAGO MAYDIS
Descriptor:Glycogen Synthase Kinase 3
Authors:Gruetter, C., Rauh, D.
Deposit date:2012-03-19
Release date:2012-05-16
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.
Acs Chem.Biol., 7, 2012
5D10
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL236
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Authors:Becker, C., Mayer-Wrangowski, S.C., Julian, E., Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-02
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
5D11
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KINASE DOMAIN OF CSRC IN COMPLEX WITH RL235
Descriptor:Proto-oncogene tyrosine-protein kinase Src, GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Authors:Becker, C., Gruetter, C., Engel, J., Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-09
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015