2I4W
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![BU of 2i4w by Molmil](/molmil-images/mine/2i4w) | HIV-1 protease WT with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4U
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![BU of 2i4u by Molmil](/molmil-images/mine/2i4u) | HIV-1 protease with TMC-126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4D
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![BU of 2i4d by Molmil](/molmil-images/mine/2i4d) | Crystal structure of WT HIV-1 protease with GS-8373 | Descriptor: | ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-21 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4V
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![BU of 2i4v by Molmil](/molmil-images/mine/2i4v) | HIV-1 protease I84V, L90M with TMC126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4X
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![BU of 2i4x by Molmil](/molmil-images/mine/2i4x) | HIV-1 Protease I84V, L90M with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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1K36
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![BU of 1k36 by Molmil](/molmil-images/mine/1k36) | NMR Structure of human Epiregulin | Descriptor: | Epiregulin | Authors: | Sato, K, Miura, K, Tada, M, Aizawa, T, Miyamoto, K, Kawano, K. | Deposit date: | 2001-10-02 | Release date: | 2003-09-30 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of epiregulin and the effect of its C-terminal domain for receptor binding affinity Febs Lett., 553, 2003
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1K37
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![BU of 1k37 by Molmil](/molmil-images/mine/1k37) | NMR Structure of human Epiregulin | Descriptor: | Epiregulin | Authors: | Sato, K, Miura, K, Tada, M, Aizawa, T, Miyamoto, K, Kawano, K. | Deposit date: | 2001-10-02 | Release date: | 2003-09-30 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of epiregulin and the effect of its C-terminal domain for receptor binding affinity Febs Lett., 553, 2003
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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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1FBZ
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![BU of 1fbz by Molmil](/molmil-images/mine/1fbz) | Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity | Descriptor: | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK, {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID | Authors: | Shakespeare, W, Yang, M, Bohacek, R, Cerasoli, F, Stebbis, K, Sundaramoorthi, R, Vu, C, Pradeepan, S, Metcalf, C, Haraldson, C, Merry, T, Dalgarno, D, Narula, S, Hatada, M, Lu, X, Van Schravendijk, M.R, Adams, S, Violette, S, Smith, J, Guan, W, Bartlett, C, Herson, J, Iuliucci, J, Weigele, M, Sawyer, T. | Deposit date: | 2000-07-17 | Release date: | 2000-08-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity. Proc.Natl.Acad.Sci.Usa, 97, 2000
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1EYM
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![BU of 1eym by Molmil](/molmil-images/mine/1eym) | FK506 BINDING PROTEIN MUTANT, HOMODIMERIC COMPLEX | Descriptor: | FK506 BINDING PROTEIN | Authors: | Rollins, C.T, Rivera, V.M, Woolfson, D.N, Keenan, T, Hatada, M, Adams, S.E, Andrade, L.J, Yaeger, D, van Schravendijk, M.R, Holt, D.A, Gilman, M, Clackson, T. | Deposit date: | 2000-05-07 | Release date: | 2000-08-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A ligand-reversible dimerization system for controlling protein-protein interactions. Proc.Natl.Acad.Sci.USA, 97, 2000
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1ELS
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![BU of 1els by Molmil](/molmil-images/mine/1els) | CATALYTIC METAL ION BINDING IN ENOLASE: THE CRYSTAL STRUCTURE OF ENOLASE-MN2+-PHOSPHONOACETOHYDROXAMATE COMPLEX AT 2.4 ANGSTROMS RESOLUTION | Descriptor: | ENOLASE, MANGANESE (II) ION, PHOSPHONOACETOHYDROXAMIC ACID | Authors: | Zhang, E, Hatada, M, Brewer, J.M, Lebioda, L. | Deposit date: | 1994-04-05 | Release date: | 1994-07-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Catalytic metal ion binding in enolase: the crystal structure of an enolase-Mn2+-phosphonoacetohydroxamate complex at 2.4-A resolution. Biochemistry, 33, 1994
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5YC5
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![BU of 5yc5 by Molmil](/molmil-images/mine/5yc5) | Crystal structure of human IgG-Fc in complex with aglycan and optimized Fc gamma receptor IIIa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Immunoglobulin gamma-1 heavy chain, ... | Authors: | Caaveiro, J.M.M, Tamura, H, Tsumoto, K, Kiyoshi, M. | Deposit date: | 2017-09-06 | Release date: | 2018-03-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Assessing the Heterogeneity of the Fc-Glycan of a Therapeutic Antibody Using an engineered Fc gamma Receptor IIIa-Immobilized Column. Sci Rep, 8, 2018
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1KLV
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![BU of 1klv by Molmil](/molmil-images/mine/1klv) | Solution Structure and Backbone Dynamics of GABARAP, GABAA Receptor associated protein | Descriptor: | GABA(A) Receptor associated protein | Authors: | Kouno, T, Miura, K, Tada, M, Kanematsu, T, Tate, S, Shirakawa, M, Hirata, M, Kawano, K. | Deposit date: | 2001-12-13 | Release date: | 2003-10-07 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | 1H, 13C and '5N resonance assignments of GABARAP, GABAA receptor associated protein. J.Biomol.Nmr, 22, 2002
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1KM7
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![BU of 1km7 by Molmil](/molmil-images/mine/1km7) | Solution Structure and Backbone Dynamics of GABARAP, GABAA Receptor Associated Protein | Descriptor: | GABA(A) Receptor Associated Protein | Authors: | Kouno, T, Miura, K, Tada, M, Kanematsu, T, Tate, S, Shirakawa, M, Hirata, M, Kawano, K. | Deposit date: | 2001-12-14 | Release date: | 2003-10-07 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | 1H, 13C and '5N resonance assignments of GABARAP, GABAA receptor associated protein. J.Biomol.Nmr, 22, 2002
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6T2W
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![BU of 6t2w by Molmil](/molmil-images/mine/6t2w) | Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-09 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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2RGU
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![BU of 2rgu by Molmil](/molmil-images/mine/2rgu) | Crystal structure of complex of human DPP4 and inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione, Dipeptidyl peptidase 4 | Authors: | Nar, H, Himmelsbach, F, Eckhardt, M. | Deposit date: | 2007-10-05 | Release date: | 2007-11-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 8-(3-(R)-Aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydropurine-2,6-dione (BI 1356), a Highly Potent, Selective, Long-Acting, and Orally Bioavailable DPP-4 Inhibitor for the Treatment of Type 2 Diabetes. J.Med.Chem., 50, 2007
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7Z61
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![BU of 7z61 by Molmil](/molmil-images/mine/7z61) | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) | Descriptor: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Goldberg, F.W, Ting, A.K.T, Schimpl, M. | Deposit date: | 2022-03-10 | Release date: | 2022-07-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.738 Å) | Cite: | Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK. Acs Med.Chem.Lett., 13, 2022
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8QDY
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![BU of 8qdy by Molmil](/molmil-images/mine/8qdy) | |
8QE0
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![BU of 8qe0 by Molmil](/molmil-images/mine/8qe0) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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