3HFN
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1MHW
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![BU of 1mhw by Molmil](/molmil-images/mine/1mhw) | Design of non-covalent inhibitors of human cathepsin L. From the 96-residue proregion to optimized tripeptides | Descriptor: | 4-biphenylacetyl-Cys-(D)Arg-Tyr-N-(2-phenylethyl) amide, Cathepsin L | Authors: | Chowdhury, S, Sivaraman, J, Wang, J, Devanathan, G, Lachance, P, Qi, H, Menard, R, Lefebvre, J, Konishi, Y, Cygler, M, Sulea, T, Purisima, E.O. | Deposit date: | 2002-08-21 | Release date: | 2002-12-11 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design of non-covalent inhibitors of human cathepsin L. From the 96-residue proregion to optimized tripeptides J.Med.Chem., 45, 2002
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5XSJ
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![BU of 5xsj by Molmil](/molmil-images/mine/5xsj) | XylFII-LytSN complex | Descriptor: | Periplasmic binding protein/LacI transcriptional regulator, Signal transduction histidine kinase, LytS, ... | Authors: | Li, J.X, Wang, C.Y, Zhang, P. | Deposit date: | 2017-06-14 | Release date: | 2017-08-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Molecular mechanism of environmental d-xylose perception by a XylFII-LytS complex in bacteria Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3GIB
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3J3Q
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5XSD
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![BU of 5xsd by Molmil](/molmil-images/mine/5xsd) | XylFII-LytSN complex mutant - D103A | Descriptor: | Periplasmic binding protein/LacI transcriptional regulator, Signal transduction histidine kinase, LytS | Authors: | Li, J.X, Wang, C.Y, Zhang, P. | Deposit date: | 2017-06-13 | Release date: | 2017-08-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular mechanism of environmental d-xylose perception by a XylFII-LytS complex in bacteria Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6KZ8
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![BU of 6kz8 by Molmil](/molmil-images/mine/6kz8) | Crystal structure of plant Phospholipase D alpha complex with phosphatidic acid | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE, CALCIUM ION, Phospholipase D alpha 1 | Authors: | Li, J.X, Yu, F, Zhang, P. | Deposit date: | 2019-09-23 | Release date: | 2019-11-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Crystal structure of plant PLD alpha 1 reveals catalytic and regulatory mechanisms of eukaryotic phospholipase D. Cell Res., 30, 2020
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7BHS
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![BU of 7bhs by Molmil](/molmil-images/mine/7bhs) | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHU
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![BU of 7bhu by Molmil](/molmil-images/mine/7bhu) | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHW
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![BU of 7bhw by Molmil](/molmil-images/mine/7bhw) | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHR
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![BU of 7bhr by Molmil](/molmil-images/mine/7bhr) | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHV
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![BU of 7bhv by Molmil](/molmil-images/mine/7bhv) | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHT
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![BU of 7bht by Molmil](/molmil-images/mine/7bht) | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.052 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHX
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![BU of 7bhx by Molmil](/molmil-images/mine/7bhx) | Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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3JA6
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![BU of 3ja6 by Molmil](/molmil-images/mine/3ja6) | Cryo-electron Tomography and All-atom Molecular Dynamics Simulations Reveal a Novel Kinase Conformational Switch in Bacterial Chemotaxis Signaling | Descriptor: | Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein 2 | Authors: | Cassidy, C.K, Himes, B.A, Alvarez, F.J, Ma, J, Zhao, G, Perilla, J.R, Schulten, K, Zhang, P. | Deposit date: | 2015-04-21 | Release date: | 2015-12-09 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (12.7 Å) | Cite: | CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling. Elife, 4, 2015
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6KZ9
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![BU of 6kz9 by Molmil](/molmil-images/mine/6kz9) | Crystal structure of plant Phospholipase D alpha | Descriptor: | CALCIUM ION, Phospholipase D alpha 1 | Authors: | Li, J.X, Yu, F, Zhang, P. | Deposit date: | 2019-09-23 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Crystal structure of plant PLD alpha 1 reveals catalytic and regulatory mechanisms of eukaryotic phospholipase D. Cell Res., 30, 2020
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3J4F
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![BU of 3j4f by Molmil](/molmil-images/mine/3j4f) | Structure of HIV-1 capsid protein by cryo-EM | Descriptor: | capsid protein | Authors: | Zhao, G, Perilla, J.R, Meng, X, Schulten, K, Zhang, P. | Deposit date: | 2013-07-11 | Release date: | 2013-07-24 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (8.6 Å) | Cite: | Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics. Nature, 497, 2013
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1KQ2
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![BU of 1kq2 by Molmil](/molmil-images/mine/1kq2) | Crystal Structure of an Hfq-RNA Complex | Descriptor: | 5'-R(*AP*UP*UP*UP*UP*UP*G)-3', Host factor for Q beta | Authors: | Schumacher, M.A, Pearson, R.F, Moller, T, Valentin-Hansen, P, Brennan, R.G. | Deposit date: | 2002-01-03 | Release date: | 2002-07-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structures of the pleiotropic translational regulator Hfq and an Hfq-RNA complex: a bacterial Sm-like protein. EMBO J., 21, 2002
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3J34
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![BU of 3j34 by Molmil](/molmil-images/mine/3j34) | Structure of HIV-1 Capsid Protein by Cryo-EM | Descriptor: | capsid protein | Authors: | Zhao, G, Perilla, J.R, Yufenyuy, E, Meng, X, Chen, B, Ning, J, Ahn, J, Gronenborn, A.M, Schulten, K, Aiken, C, Zhang, P. | Deposit date: | 2013-02-23 | Release date: | 2013-05-29 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (8.6 Å) | Cite: | Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics. Nature, 497, 2013
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6LZ3
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6LZ7
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5XSS
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![BU of 5xss by Molmil](/molmil-images/mine/5xss) | XylFII molecule | Descriptor: | Periplasmic binding protein/LacI transcriptional regulator, beta-D-xylopyranose | Authors: | Li, J.X, Wang, C.Y, Zhang, P. | Deposit date: | 2017-06-15 | Release date: | 2017-08-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Molecular mechanism of environmental d-xylose perception by a XylFII-LytS complex in bacteria Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8EM8
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![BU of 8em8 by Molmil](/molmil-images/mine/8em8) | Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165 | Descriptor: | UNKNOWN ATOM OR ION, [(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone, cGMP-dependent protein kinase, ... | Authors: | Hutchinson, A, Dong, A, Seitova, A, Bhanot, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2022-09-27 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165 To Be Published
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1KQ1
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![BU of 1kq1 by Molmil](/molmil-images/mine/1kq1) | 1.55 A Crystal structure of the pleiotropic translational regulator, Hfq | Descriptor: | ACETIC ACID, Host Factor for Q beta | Authors: | Schumacher, M.A, Pearson, R.F, Moller, T, Valentin-Hansen, P, Brennan, R.G. | Deposit date: | 2002-01-03 | Release date: | 2002-07-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structures of the pleiotropic translational regulator Hfq and an Hfq-RNA complex: a bacterial Sm-like protein. EMBO J., 21, 2002
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8FG7
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