2MTP
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7U8Z
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![BU of 7u8z by Molmil](/molmil-images/mine/7u8z) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide, ACETATE ION, ... | Authors: | Watson, P.R, Cragin, A.D, Christianson, D.W. | Deposit date: | 2022-03-09 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia. J.Med.Chem., 65, 2022
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4IVB
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![BU of 4ivb by Molmil](/molmil-images/mine/4ivb) | JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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8H59
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![BU of 8h59 by Molmil](/molmil-images/mine/8h59) | A fungal MAP kinase in complex with an inhibitor | Descriptor: | Mitogen-activated protein kinase MPS1, ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide | Authors: | Kong, Z, Zhang, X, Wang, D, Liu, J. | Deposit date: | 2022-10-12 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Aided Identification of an Inhibitor Targets Mps1 for the Management of Plant-Pathogenic Fungi. Mbio, 14, 2023
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4I6L
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3E5A
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![BU of 3e5a by Molmil](/molmil-images/mine/3e5a) | Crystal structure of Aurora A in complex with VX-680 and TPX2 | Descriptor: | CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, SULFATE ION, Serine/threonine-protein kinase 6, ... | Authors: | Zhao, B, Smallwood, A, Lai, Z. | Deposit date: | 2008-08-13 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Modulation of kinase-inhibitor interactions by auxiliary protein binding: crystallography studies on Aurora A interactions with VX-680 and with TPX2. Protein Sci., 17, 2008
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7KPT
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![BU of 7kpt by Molmil](/molmil-images/mine/7kpt) | Crystal structure of CtdE in complex with FAD and substrate 4 | Descriptor: | (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Zhao, B, Hu, L. | Deposit date: | 2020-11-12 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins. Nat Commun, 12, 2021
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7KPQ
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![BU of 7kpq by Molmil](/molmil-images/mine/7kpq) | Crystal structure of CtdE in complex with FAD | Descriptor: | FAD-dependent monooxygenase CtdE, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Zhao, B, Hu, L. | Deposit date: | 2020-11-12 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins. Nat Commun, 12, 2021
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7CBZ
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![BU of 7cbz by Molmil](/molmil-images/mine/7cbz) | Crystal structure of T2R-TTL-A31 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide, CALCIUM ION, ... | Authors: | Yang, J.H, Yan, W. | Deposit date: | 2020-06-15 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Design, Synthesis, and Bioactivity Evaluation of Dual-Target Inhibitors of Tubulin and Src Kinase Guided by Crystal Structure. J.Med.Chem., 64, 2021
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4FHA
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![BU of 4fha by Molmil](/molmil-images/mine/4fha) | Structure of Dihydrodipicolinate Synthase from Streptococcus pneumoniae,bound to pyruvate and lysine | Descriptor: | Dihydrodipicolinate synthase, LYSINE, SODIUM ION | Authors: | Perugini, M.A, Dogovski, C, Parker, M.W, Gorman, M.A. | Deposit date: | 2012-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure, Function, Stability and Knockout Phenotype of Dihydrodipicolinate Synthase from Streptococcus pneumoniae To be Published
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4IVD
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![BU of 4ivd by Molmil](/molmil-images/mine/4ivd) | JAK1 kinase (JH1 domain) in complex with compound 34 | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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5JYC
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![BU of 5jyc by Molmil](/molmil-images/mine/5jyc) | Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 14,15-EET hydrolysis intermediate | Descriptor: | (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid, CFTR inhibitory factor | Authors: | Hvorecny, K.L, Madden, D.R. | Deposit date: | 2016-05-13 | Release date: | 2017-01-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pseudomonas aeruginosa sabotages the generation of host proresolving lipid mediators. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5X28
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![BU of 5x28 by Molmil](/molmil-images/mine/5x28) | Crystal structure of EGFR 696-1022 L858R in complex with SKLB(6) | Descriptor: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.952 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X2C
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![BU of 5x2c by Molmil](/molmil-images/mine/5x2c) | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5) | Descriptor: | 1,2-ETHANEDIOL, 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, ... | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X2F
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![BU of 5x2f by Molmil](/molmil-images/mine/5x2f) | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6) | Descriptor: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X27
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![BU of 5x27 by Molmil](/molmil-images/mine/5x27) | Crystal structure of EGFR 696-1022 L858R in complex with SKLB(5) | Descriptor: | 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.952 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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8FBV
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![BU of 8fbv by Molmil](/molmil-images/mine/8fbv) | Compound 7 bound to procaspase-6 | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | Deposit date: | 2022-11-30 | Release date: | 2023-12-13 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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4ZHQ
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![BU of 4zhq by Molmil](/molmil-images/mine/4zhq) | Crystal structure of Tubulin-Stathmin-TTL-MMAE Complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Wang, Y, Zhang, R. | Deposit date: | 2015-04-26 | Release date: | 2016-07-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol., 89, 2016
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4ZI7
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![BU of 4zi7 by Molmil](/molmil-images/mine/4zi7) | CRYSTAL STRUCTURE OF TUBULIN-STATHMIN-TTL-HTI286 COMPLEX | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Wang, Y, Zhang, R. | Deposit date: | 2015-04-27 | Release date: | 2016-07-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol., 89, 2016
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4ZOL
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![BU of 4zol by Molmil](/molmil-images/mine/4zol) | Crystal Structure of Tubulin-Stathmin-TTL-Tubulysin M Complex | Descriptor: | (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, Y, Zhang, R. | Deposit date: | 2015-05-06 | Release date: | 2016-07-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol., 89, 2016
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5X2A
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![BU of 5x2a by Molmil](/molmil-images/mine/5x2a) | |
5X26
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![BU of 5x26 by Molmil](/molmil-images/mine/5x26) | Crystal structure of EGFR 696-1022 L858R in complex with SKLB(3) | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.951 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X2K
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![BU of 5x2k by Molmil](/molmil-images/mine/5x2k) | Crystal structure of EGFR 696-1022 T790M in complex with WZ4003 | Descriptor: | Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Authors: | Zhu, S.J, Zhao, P, Yun, C.H. | Deposit date: | 2017-02-01 | Release date: | 2018-02-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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8H2H
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![BU of 8h2h by Molmil](/molmil-images/mine/8h2h) | Cryo-EM structure of a Group II Intron Complexed with its Reverse Transcriptase | Descriptor: | Group II intron-encoded protein LtrA, LtrB, RNA (5'-R(P*CP*AP*CP*AP*UP*CP*CP*AP*UP*AP*AP*C)-3') | Authors: | Liu, N, Dong, X.L, Qu, G.S, Wang, J, Wang, H.W, Belfort, M. | Deposit date: | 2022-10-06 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Functionalized graphene grids with various charges for single-particle cryo-EM. Nat Commun, 13, 2022
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6NNG
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![BU of 6nng by Molmil](/molmil-images/mine/6nng) | Tubulin-RB3_SLD-TTL in complex with compound DJ95 | Descriptor: | 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | Deposit date: | 2019-01-15 | Release date: | 2019-07-10 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.397 Å) | Cite: | Colchicine Binding Site Agent DJ95 Overcomes Drug Resistance and Exhibits Antitumor Efficacy. Mol.Pharmacol., 96, 2019
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