4UD7
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![BU of 4ud7 by Molmil](/molmil-images/mine/4ud7) | Structure of the stapled peptide YS-02 bound to MDM2 | Descriptor: | MDM2, YS-02 | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | Deposit date: | 2014-12-08 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. J Phys Chem Lett, 7, 2016
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4UE1
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![BU of 4ue1 by Molmil](/molmil-images/mine/4ue1) | Structure of the stapled peptide YS-01 bound to MDM2 | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | Deposit date: | 2014-12-14 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. J Phys Chem Lett, 7, 2016
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6PCA
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![BU of 6pca by Molmil](/molmil-images/mine/6pca) | Crystal structure of beta-ketoadipyl-CoA thiolase | Descriptor: | ACETATE ION, Beta-ketoadipyl-CoA thiolase, CHLORIDE ION, ... | Authors: | Sukritee, B, Panjikar, S. | Deposit date: | 2019-06-17 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural basis for differentiation between two classes of thiolase: Degradative vs biosynthetic thiolase. J Struct Biol X, 4, 2020
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6OTA
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![BU of 6ota by Molmil](/molmil-images/mine/6ota) | |
6PCB
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![BU of 6pcb by Molmil](/molmil-images/mine/6pcb) | |
6XVU
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![BU of 6xvu by Molmil](/molmil-images/mine/6xvu) | |
4PXI
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![BU of 4pxi by Molmil](/molmil-images/mine/4pxi) | Elucidation of the Structural and Functional Mechanism of Action of the TetR Family Protein, CprB from S. coelicolor A3(2) | Descriptor: | CprB, DNA (5'-D(*AP*CP*AP*TP*AP*CP*GP*GP*GP*AP*CP*GP*CP*CP*CP*CP*GP*TP*TP*TP*AP*T)-3'), DNA (5'-D(*AP*TP*AP*AP*AP*CP*GP*GP*GP*GP*CP*GP*TP*CP*CP*CP*GP*TP*AP*TP*GP*T)-3') | Authors: | Hussain, B, Ruchika, B, Aruna, B, Ruchi, A. | Deposit date: | 2014-03-24 | Release date: | 2014-07-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and functional basis of transcriptional regulation by TetR family protein CprB from S. coelicolor A3(2) Nucleic Acids Res., 42, 2014
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5HD4
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![BU of 5hd4 by Molmil](/molmil-images/mine/5hd4) | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | Deposit date: | 2016-01-04 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition. Mol.Cancer Ther., 15, 2016
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4OS7
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![BU of 4os7 by Molmil](/molmil-images/mine/4os7) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK607 (bicyclic) | Descriptor: | ACETATE ION, GLYCEROL, SULFATE ION, ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2014-02-12 | Release date: | 2014-09-24 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem, 6, 2014
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4OS5
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![BU of 4os5 by Molmil](/molmil-images/mine/4os5) | |
4OS1
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![BU of 4os1 by Molmil](/molmil-images/mine/4os1) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK601 (bicyclic 1) | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2014-02-12 | Release date: | 2014-09-24 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem, 6, 2014
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5WO4
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![BU of 5wo4 by Molmil](/molmil-images/mine/5wo4) | JAK1 complexed with compound 28 | Descriptor: | 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1 | Authors: | Lesburg, C.A, Patel, S.B. | Deposit date: | 2017-08-01 | Release date: | 2017-12-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties. J. Med. Chem., 60, 2017
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4OS2
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![BU of 4os2 by Molmil](/molmil-images/mine/4os2) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK602 (bicyclic 1) | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2014-02-12 | Release date: | 2014-09-24 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem, 6, 2014
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5USJ
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![BU of 5usj by Molmil](/molmil-images/mine/5usj) | Crystal Structure of human KRAS G12D mutant in complex with GDPNP | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-13 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
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5HD7
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![BU of 5hd7 by Molmil](/molmil-images/mine/5hd7) | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | Deposit date: | 2016-01-04 | Release date: | 2016-02-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition. Mol.Cancer Ther., 15, 2016
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4OS6
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![BU of 4os6 by Molmil](/molmil-images/mine/4os6) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK604 (bicyclic 2) | Descriptor: | ACETATE ION, SULFATE ION, Urokinase-type plasminogen activator, ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2014-02-12 | Release date: | 2014-09-24 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem, 6, 2014
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4OS4
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![BU of 4os4 by Molmil](/molmil-images/mine/4os4) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK603 (bicyclic 1) | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2014-02-12 | Release date: | 2014-09-24 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides. Nat Chem, 6, 2014
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5ZFO
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![BU of 5zfo by Molmil](/molmil-images/mine/5zfo) | NMR structure of IRD12 from Capsicum annum. | Descriptor: | Pin-II type proteinase inhibitor 38 | Authors: | Gartia, J, Barnwal, R.P, Chary, K.V.R. | Deposit date: | 2018-03-06 | Release date: | 2019-05-15 | Method: | SOLUTION NMR | Cite: | NMR structure and dynamics of inhibitory repeat domain variant 12, a plant protease inhibitor from Capsicum annuum, and its structural relationship to other plant protease inhibitors. J.Biomol.Struct.Dyn., 2019
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7N3V
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![BU of 7n3v by Molmil](/molmil-images/mine/7n3v) | Crystal structure of Mycobacterium smegmatis LmcA | Descriptor: | GLYCEROL, LmcA, SULFATE ION | Authors: | Patel, O, Lucet, I, Panjikar, S. | Deposit date: | 2021-06-02 | Release date: | 2022-04-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis. Acta Crystallogr D Struct Biol, 78, 2022
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4LRG
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![BU of 4lrg by Molmil](/molmil-images/mine/4lrg) | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide, Bromodomain-containing protein 4 | Authors: | Ravichandran, S, Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | Deposit date: | 2013-07-19 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors. ACS Med Chem Lett, 4, 2013
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4LR6
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![BU of 4lr6 by Molmil](/molmil-images/mine/4lr6) | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | Deposit date: | 2013-07-19 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors. ACS Med Chem Lett, 4, 2013
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6QI4
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![BU of 6qi4 by Molmil](/molmil-images/mine/6qi4) | NCS-1 bound to a ligand | Descriptor: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide, ACETATE ION, CALCIUM ION, ... | Authors: | Sanchez-Barrena, M.J, Blanco-Gabella, P. | Deposit date: | 2019-01-17 | Release date: | 2019-07-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library. Nat Commun, 10, 2019
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7CFD
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![BU of 7cfd by Molmil](/molmil-images/mine/7cfd) | Drosophila melanogaster Krimper eTud2-AubR15me2 complex | Descriptor: | FI20010p1, Protein aubergine | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (2.704 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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7CFC
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![BU of 7cfc by Molmil](/molmil-images/mine/7cfc) | Drosophila melanogaster Krimper eTud1-Ago3 complex | Descriptor: | FI20010p1, Protein argonaute-3 | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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7CFB
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![BU of 7cfb by Molmil](/molmil-images/mine/7cfb) | Drosophila melanogaster Krimper eTud1 apo structure | Descriptor: | FI20010p1, SULFATE ION | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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