8GXP
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![BU of 8gxp by Molmil](/molmil-images/mine/8gxp) | Complex structure of RORgama with betulinic acid | Descriptor: | Betulinic acid, Nuclear receptor ROR-gamma | Authors: | Zhang, X.L, Xu, C, Bai, F. | Deposit date: | 2022-09-20 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists. Eur.J.Med.Chem., 257, 2023
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1DM2
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![BU of 1dm2 by Molmil](/molmil-images/mine/1dm2) | HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR HYMENIALDISINE | Descriptor: | 1,2-ETHANEDIOL, 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE, CYCLIN-DEPENDENT KINASE 2 | Authors: | Thunnissen, A.M, Kim, S.-H. | Deposit date: | 1999-12-13 | Release date: | 2000-05-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of cyclin-dependent kinases, GSK-3beta and CK1 by hymenialdisine, a marine sponge constituent. Chem.Biol., 7, 2000
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1UV5
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![BU of 1uv5 by Molmil](/molmil-images/mine/1uv5) | GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6-BROMOINDIRUBIN-3'-OXIME | Descriptor: | 6-BROMOINDIRUBIN-3'-OXIME, CHLORIDE ION, COBALT (II) ION, ... | Authors: | Dajani, R, Pearl, L.H, Roe, S.M. | Deposit date: | 2004-01-14 | Release date: | 2004-01-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Gsk-3-Selective Inhibitors Derived from Tyrian Purple Indurubins Chem.Biol., 10, 2003
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8IJK
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![BU of 8ijk by Molmil](/molmil-images/mine/8ijk) | human KCNQ2-CaM-Ebio1 complex in the presence of PIP2 | Descriptor: | Calmodulin-1, N-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Ma, D, Guo, J. | Deposit date: | 2023-02-27 | Release date: | 2024-01-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | A small-molecule activation mechanism that directly opens the KCNQ2 channel. Nat.Chem.Biol., 20, 2024
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6K0R
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![BU of 6k0r by Molmil](/molmil-images/mine/6k0r) | Ruvbl1-Ruvbl2 with truncated domain II in complex with phosphorylated Cordycepin | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zhang, W, Chen, L, Li, W, Ju, D, Huang, N, Zhang, E. | Deposit date: | 2019-05-07 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals. Sci Transl Med, 12, 2020
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3V65
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![BU of 3v65 by Molmil](/molmil-images/mine/3v65) | Crystal structure of agrin and LRP4 complex | Descriptor: | Agrin, CALCIUM ION, Low-density lipoprotein receptor-related protein 4 | Authors: | Zong, Y, Jin, R. | Deposit date: | 2011-12-18 | Release date: | 2012-04-25 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural basis of agrin-LRP4-MuSK signaling. Genes Dev., 26, 2012
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8X43
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![BU of 8x43 by Molmil](/molmil-images/mine/8x43) | human KCNQ2-CaM-Ebio1-S1 complex in the presence of PIP2 | Descriptor: | Calmodulin-1, N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Ma, D, Guo, J. | Deposit date: | 2023-11-15 | Release date: | 2024-01-17 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A small-molecule activation mechanism that directly opens the KCNQ2 channel. Nat.Chem.Biol., 20, 2024
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1MFG
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![BU of 1mfg by Molmil](/molmil-images/mine/1mfg) | |
1MFL
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![BU of 1mfl by Molmil](/molmil-images/mine/1mfl) | |
7CR2
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![BU of 7cr2 by Molmil](/molmil-images/mine/7cr2) | human KCNQ2 in complex with retigabine | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2, ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CR7
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![BU of 7cr7 by Molmil](/molmil-images/mine/7cr7) | human KCNQ2-CaM in complex with retigabine | Descriptor: | Calmodulin-3, Potassium voltage-gated channel subfamily KQT member 2, ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CR0
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![BU of 7cr0 by Molmil](/molmil-images/mine/7cr0) | human KCNQ2 in apo state | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CR3
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![BU of 7cr3 by Molmil](/molmil-images/mine/7cr3) | human KCNQ2-CaM in apo state | Descriptor: | Calmodulin-3, Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CR4
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![BU of 7cr4 by Molmil](/molmil-images/mine/7cr4) | human KCNQ2-CaM in complex with ztz240 | Descriptor: | Calmodulin-3, N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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7CR1
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![BU of 7cr1 by Molmil](/molmil-images/mine/7cr1) | human KCNQ2 in complex with ztz240 | Descriptor: | N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | Deposit date: | 2020-08-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel. Cell Res., 31, 2021
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3ZDI
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![BU of 3zdi by Molmil](/molmil-images/mine/3zdi) | Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Inhibitor 7d | Descriptor: | 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile, AXIN-1, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | Authors: | Oberholzer, A.E, Pearl, L.H. | Deposit date: | 2012-11-27 | Release date: | 2012-12-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | 3,6-Diamino-4-(2-Halophenyl)-2-Benzoylthieno(2,3-B) Pyridine-5-Carbonitriles are Selective Inhibitors of Plasmodium Falciparum Glycogen Synthase Kinase-3 (Pfgsk-3) J.Med.Chem., 56, 2013
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4W6E
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![BU of 4w6e by Molmil](/molmil-images/mine/4w6e) | Human Tankyrase 1 with small molecule inhibitor | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-20 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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1JXP
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![BU of 1jxp by Molmil](/molmil-images/mine/1jxp) | BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A | Descriptor: | NS3 SERINE PROTEASE, NS4A, ZINC ION | Authors: | Yan, Y, Munshi, S, Chen, Z. | Deposit date: | 1997-08-21 | Release date: | 1998-01-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form. Protein Sci., 7, 1998
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1CKP
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![BU of 1ckp by Molmil](/molmil-images/mine/1ckp) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B | Descriptor: | 1,2-ETHANEDIOL, PROTEIN (CYCLIN-DEPENDENT PROTEIN KINASE 2), PURVALANOL B | Authors: | Gray, N.S, Thunnissen, A.M.W.H, Schultz, P.G, Kim, S.H. | Deposit date: | 1998-07-14 | Release date: | 1999-01-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors. Science, 281, 1998
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4W5S
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![BU of 4w5s by Molmil](/molmil-images/mine/4w5s) | Tankyrase in complex with compound | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-18 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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4YLK
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![BU of 4ylk by Molmil](/molmil-images/mine/4ylk) | Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s | Descriptor: | 1,2-ETHANEDIOL, 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
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4YLJ
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![BU of 4ylj by Molmil](/molmil-images/mine/4ylj) | Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | Descriptor: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Chaikuad, A, Falke, H, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
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4YLL
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![BU of 4yll by Molmil](/molmil-images/mine/4yll) | Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t | Descriptor: | 1,2-ETHANEDIOL, 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
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1UNL
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![BU of 1unl by Molmil](/molmil-images/mine/1unl) | Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. | Descriptor: | CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1, R-ROSCOVITINE | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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1UNG
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![BU of 1ung by Molmil](/molmil-images/mine/1ung) | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | Descriptor: | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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