4DX0
 
 | | Structure of the 14-3-3/PMA2 complex stabilized by a pyrazole derivative | | Descriptor: | 14-3-3-like protein E, 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid, N.plumbaginifolia H+-translocating ATPase mRNA | | Authors: | Richter, A, Rose, R, Hedberg, C, Waldmann, H, Ottmann, C. | | Deposit date: | 2012-02-27 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-13 | | 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
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4RVT
 | | MAP4K4 in complex with a pyridin-2(1H)-one derivative | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Richters, A, Becker, C, Kleine, S, Rauh, D. | | Deposit date: | 2014-11-27 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | 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
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4O2P
 | | Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine | | Descriptor: | 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Richters, A, Rauh, D. | | Deposit date: | 2013-12-17 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | 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
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4L8M
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | 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
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4FIC
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3TZ7
 | | Kinase domain of cSrc in complex with RL103 | | Descriptor: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Richters, A, Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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3TZ9
 | | Kinase domain of cSrc in complex with RL130 | | Descriptor: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Richters, A, Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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3TZ8
 | | Kinase domain of cSrc in complex with RL104 | | Descriptor: | 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, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Richters, A, Rauh, D. | | Deposit date: | 2011-09-27 | | Release date: | 2012-10-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
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5D12
 | | Kinase domain of cSrc in complex with RL40 | | Descriptor: | N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Becker, C, Richters, A, Engel, J, Rauh, D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | 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
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3UVR
 | | Human p38 MAP Kinase in Complex with KM064 | | Descriptor: | 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, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-12-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: |
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6HFV
 | | Mycobacterium tuberculosis DprE1 in complex with CMP2 | | Descriptor: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Chung, C. | | Deposit date: | 2018-08-21 | | Release date: | 2018-09-19 | | Last modified: | 2024-10-16 | | 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
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6HF0
 | | M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. | | Descriptor: | 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | 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
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6HEZ
 | | M tuberculosis DprE1 in complex with BTZ043 | | Descriptor: | 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | 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
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6HF3
 | | M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone | | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, Decaprenylphosphoryl-beta-D-ribose oxidase, ... | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | 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
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6HFW
 | | Mycobacterium tuberculosis DprE1 in complex with CMP1 | | Descriptor: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Chung, C. | | Deposit date: | 2018-08-21 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | 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
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7AH3
 | | Kinase domain of cSrc in complex with a pyrazolopyrimidine | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. | | Deposit date: | 2020-09-24 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Insights into the binding of pyrazolopyrimidines to Src kinase
To Be Published
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4E7W
 | | 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: | 2024-10-30 | | 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
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5D10
 | | Kinase domain of cSrc in complex with RL236 | | Descriptor: | N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | 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
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5D11
 | | Kinase domain of cSrc in complex with RL235 | | Descriptor: | GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Becker, C, Gruetter, C, Engel, J, Rauh, D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-09-09 | | Last modified: | 2024-10-16 | | 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
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3QUE
 | | Human p38 MAP Kinase in Complex with Skepinone-L | | Descriptor: | 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D. | | Deposit date: | 2011-02-23 | | Release date: | 2012-01-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
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3UVP
 | | 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, octyl beta-D-glucopyranoside | | Authors: | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-11-07 | | Last modified: | 2023-11-08 | | 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
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3UVQ
 | | 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, octyl beta-D-glucopyranoside | | Authors: | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-11-08 | | 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
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6XKP
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody CV07-270 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CV07-270 Heavy Chain, CV07-270 Light Chain, ... | | Authors: | Liu, H, Yuan, M, Zhu, X, Wu, N.C, Wilson, I.A. | | Deposit date: | 2020-06-26 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | A Therapeutic Non-self-reactive SARS-CoV-2 Antibody Protects from Lung Pathology in a COVID-19 Hamster Model.
Cell, 183, 2020
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6XKQ
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody CV07-250 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CV07-250 Heavy Chain, CV07-250 Light Chain, ... | | Authors: | Yuan, M, Liu, H, Zhu, X, Wu, N.C, Wilson, I.A. | | Deposit date: | 2020-06-26 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Therapeutic Non-self-reactive SARS-CoV-2 Antibody Protects from Lung Pathology in a COVID-19 Hamster Model.
Cell, 183, 2020
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5N47
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