4DX0
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![BU of 4dx0 by Molmil](/molmil-images/mine/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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4FIC
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4RVT
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![BU of 4rvt by Molmil](/molmil-images/mine/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
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![BU of 4o2p by Molmil](/molmil-images/mine/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
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![BU of 4l8m by Molmil](/molmil-images/mine/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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3TZ7
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![BU of 3tz7 by Molmil](/molmil-images/mine/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
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![BU of 3tz9 by Molmil](/molmil-images/mine/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
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![BU of 3tz8 by Molmil](/molmil-images/mine/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
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![BU of 5d12 by Molmil](/molmil-images/mine/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
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![BU of 3uvr by Molmil](/molmil-images/mine/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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6HF0
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![BU of 6hf0 by Molmil](/molmil-images/mine/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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6HFV
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![BU of 6hfv by Molmil](/molmil-images/mine/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: | 2019-08-21 | 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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6HF3
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![BU of 6hf3 by Molmil](/molmil-images/mine/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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6HEZ
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![BU of 6hez by Molmil](/molmil-images/mine/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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6HFW
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![BU of 6hfw by Molmil](/molmil-images/mine/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
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![BU of 7ah3 by Molmil](/molmil-images/mine/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
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![BU of 4e7w by Molmil](/molmil-images/mine/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: | 2023-12-06 | 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
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![BU of 5d10 by Molmil](/molmil-images/mine/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
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![BU of 5d11 by Molmil](/molmil-images/mine/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: | 2024-01-10 | 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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3UVP
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![BU of 3uvp by Molmil](/molmil-images/mine/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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3QUE
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![BU of 3que by Molmil](/molmil-images/mine/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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3UVQ
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![BU of 3uvq by Molmil](/molmil-images/mine/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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5N47
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5N48
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6XKP
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![BU of 6xkp by Molmil](/molmil-images/mine/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: | 2023-10-18 | 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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