7MTX
| Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P176 | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine, ... | 著者 | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-05-13 | 公開日 | 2021-06-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with IMP and the inhibitor P176 To Be Published
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8P1T
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | 分子名称: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | 登録日 | 2023-05-12 | 公開日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.442 Å) | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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6X1X
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5J86
| Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide | 分子名称: | 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-07 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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6X23
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5VKG
| Solution-state NMR structural ensemble of human Tsg101 UEV in complex with tenatoprazole | 分子名称: | 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium, Tumor susceptibility gene 101 protein | 著者 | Strickland, M, Ehrlich, L.S, Watanabe, S, Khan, M, Strub, M.-P, Luan, C.H, Powell, M.D, Leis, J, Tjandra, N, Carter, C. | 登録日 | 2017-04-21 | 公開日 | 2017-11-15 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Tsg101 chaperone function revealed by HIV-1 assembly inhibitors. Nat Commun, 8, 2017
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5NS2
| Cys-Gly dipeptidase GliJ in complex with Co2+ | 分子名称: | CHLORIDE ION, COBALT (II) ION, Dipeptidase gliJ, ... | 著者 | Groll, M, Huber, E.M. | 登録日 | 2017-04-25 | 公開日 | 2017-05-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Gliotoxin Biosynthesis: Structure, Mechanism, and Metal Promiscuity of Carboxypeptidase GliJ. ACS Chem. Biol., 12, 2017
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5DYL
| Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - Apo form | 分子名称: | cGMP-dependent protein kinase, putative | 著者 | Wernimont, A.K, Tempel, W, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | 登録日 | 2015-09-24 | 公開日 | 2015-11-04 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5JHR
| Yeast 20S proteasome in complex with the peptidic epoxyketone inhibitor 27 | 分子名称: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Huber, E.M, Groll, M. | 登録日 | 2016-04-21 | 公開日 | 2016-08-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Structure-Based Design of beta 5c Selective Inhibitors of Human Constitutive Proteasomes. J.Med.Chem., 59, 2016
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5NU5
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7BHS
| Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | 分子名称: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | 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
| Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | 分子名称: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | 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
| Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | 分子名称: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | 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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2VM5
| HUMAN BIR2 DOMAIN OF BACULOVIRAL INHIBITOR OF APOPTOSIS REPEAT- CONTAINING 1 (BIRC1) | 分子名称: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 1, GLYCEROL, ZINC ION | 著者 | Herman, M.D, Welin, M, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Moche, M, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, van den Berg, S, Weigelt, J, Nordlund, P, Structural Genomics Consortium (SGC) | 登録日 | 2008-01-23 | 公開日 | 2008-01-29 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structures of Bir Domains from Human Naip and Ciap2. Acta Crystallogr.,Sect.F, 65, 2009
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7BHR
| Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | 分子名称: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | 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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8C86
| Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 2 | 分子名称: | (2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | 著者 | Poonsiri, T, Benini, S, Loconte, V, Cianci, M. | 登録日 | 2023-01-18 | 公開日 | 2024-01-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | 3-O-Methyltolcapone and Its Lipophilic Analogues Are Potent Inhibitors of Transthyretin Amyloidogenesis with High Permeability and Low Toxicity. Int J Mol Sci, 25, 2023
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2VA7
| X-ray crystal structure of beta secretase complexed with compound 27 | 分子名称: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | 著者 | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | 登録日 | 2007-08-30 | 公開日 | 2007-11-13 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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8C85
| Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 1 | 分子名称: | (3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | 著者 | Poonsiri, T, Benini, S, Loconte, V, Cianci, M. | 登録日 | 2023-01-18 | 公開日 | 2024-01-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | 3-O-Methyltolcapone and Its Lipophilic Analogues Are Potent Inhibitors of Transthyretin Amyloidogenesis with High Permeability and Low Toxicity. Int J Mol Sci, 25, 2023
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7BHV
| Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | 分子名称: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | 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
| Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | 分子名称: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.052 Å) | 主引用文献 | 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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8OK8
| Variant Surface Glycoprotein VSG615 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein 615, ... | 著者 | Zeelen, J.P, Stebbins, C.E, Chandra, M. | 登録日 | 2023-03-27 | 公開日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | 主引用文献 | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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7BHX
| Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | 分子名称: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | 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. | 登録日 | 2021-01-11 | 公開日 | 2021-04-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | 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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5NS1
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5IXS
| Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | 分子名称: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | 著者 | Ultsch, M, Eigenbrot, C. | 登録日 | 2016-03-23 | 公開日 | 2016-09-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett., 7, 2016
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2VID
| Serine protease SplB from Staphylococcus aureus at 1.8A resolution | 分子名称: | SERINE PROTEASE SPLB | 著者 | Dubin, G, Stec-Niemczyk, J, Kisielewska, M, Pustelny, K, Popowicz, G.M, Bista, M, Kantyka, T, Boulware, K.T, Stennicke, H.R, Czarna, A, Phopaisarn, M, Daugherty, P.S, Thogersen, I.B, Enghild, J.J, Thornberry, N, Dubin, A, Potempa, J. | 登録日 | 2007-11-30 | 公開日 | 2008-05-13 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Enzymatic Activity of the Staphylococcus Aureus Splb Serine Protease is Induced by Substrates Containing the Sequence Trp-Glu-Leu-Gln. J.Mol.Biol., 379, 2008
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