5KGS
 
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one | | 分子名称: | 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Maize, K.M, Aldrich, C.C, Finzel, B.C. | | 登録日 | 2016-06-13 | | 公開日 | 2017-06-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
J. Med. Chem., 60, 2017
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9FJQ
 | | Structure of human carbonic anhydrase II complexed with 4-benzyl-5,7,8-trifluoro-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-sulfonamide 1,1-dioxide | | 分子名称: | 5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Manakova, E.N, Grazulis, S, Paketuryte, V, Smirnov, A, Vaskevicius, A, Trumpickaite, G. | | 登録日 | 2024-05-31 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Design of Rigid Compounds to Enhance Selectivity for Carbonic Anhydrase IX.
Chemistry, 31, 2025
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6TQG
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Glucose-1-phosphate thymidylyltransferase, ... | | 著者 | Alphey, M.S, Xiao, G, Westwood, J.N. | | 登録日 | 2019-12-16 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Next generation Glucose-1-phosphate thymidylyltransferase (RmlA) inhibitors: An extended SAR study to direct future design.
Bioorg.Med.Chem., 50, 2021
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6GQQ
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | | 分子名称: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | 登録日 | 2018-06-07 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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9FJV
 | | Structure of human carbonic anhydrase II complexed with 4-(cyclooctylmethyl)-5,7,8-trifluoro-3,4-dihydro-2H-benzo[b][1,4]thiazine-6- sulfonamide 1,1-dioxide | | 分子名称: | 4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Manakova, E.N, Grazulis, S, Paketuryte, V, Smirnov, A, Vaskevicius, A, Trumpickaite, G. | | 登録日 | 2024-05-31 | | 公開日 | 2025-05-14 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Design of Rigid Compounds to Enhance Selectivity for Carbonic Anhydrase IX.
Chemistry, 31, 2025
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5A55
 | | The native structure of GH101 from Streptococcus pneumoniae TIGR4 | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, ENDO-ALPHA-N-ACETYLGALACTOSAMINIDASE, ... | | 著者 | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | 登録日 | 2015-06-16 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015
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9C5U
 | | Cryo EM structure of DCAF2:Compound 1 complex | | 分子名称: | 1'-acetyl-1',4'-dihydro-3'H-spiro[cyclopentane-1,2'-quinoxalin]-3'-one, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1, ... | | 著者 | McMahon, E.J, Wang, W. | | 登録日 | 2024-06-06 | | 公開日 | 2025-10-01 | | 最終更新日 | 2025-10-15 | | 実験手法 | ELECTRON MICROSCOPY (3.05 Å) | | 主引用文献 | Structural basis for DCAF2 as a novel E3 ligase for PROTAC-mediated targeted protein degradation.
Structure, 2025
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4ZV6
 | | Crystal structure of the artificial alpharep-7 octarellinV.1 complex | | 分子名称: | AlphaRep-7, Octarellin V.1 | | 著者 | Figueroa, M, Sleutel, M, Urvoas, A, Valerio-Lepiniec, M, Minard, P, Martial, J.A, van de Weerdt, C. | | 登録日 | 2015-05-18 | | 公開日 | 2016-05-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools.
J.Struct.Biol., 195, 2016
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4ZT8
 | | Structure of the complex of type 1 ribosome inactivating protein from Momordica balsamina with a pyrimidine base, cytosine at 1.98 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINOPYRIMIDIN-2(1H)-ONE, GLYCEROL, ... | | 著者 | Yamini, S, Pandey, S, Kaur, P, Sharma, S, Singh, T.P. | | 登録日 | 2015-05-14 | | 公開日 | 2015-06-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Binding and structural studies of the complexes of type 1 ribosome inactivating protein fromMomordica balsaminawith cytosine, cytidine, and cytidine diphosphate.
Biochem Biophys Rep, 4, 2015
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6QLK
 | | Crystal structure of F181H UbiX in complex with prFMN | | 分子名称: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION, ... | | 著者 | Marshall, S.A, Leys, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
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8AOJ
 | | Specific covalent inhibitor of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOD
 | | Specific covalent inhibitor(14) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one, 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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5CUR
 | | G158E/K44E/R57E/Y49E Bacillus subtilis lipase A with 20% [BMIM][Cl] | | 分子名称: | 1-butyl-3-methyl-1H-imidazol-3-ium, CHLORIDE ION, Esterase | | 著者 | Nordwald, E.M, Plaks, J.G, Snell, J.R, Sousa, M.C, Kaar, J.L. | | 登録日 | 2015-07-24 | | 公開日 | 2015-11-04 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.302 Å) | | 主引用文献 | Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Chembiochem, 16, 2015
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6QLH
 | | Crystal structure of UbiX in complex with reduced FMN and isopentyl monophosphate | | 分子名称: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Flavin prenyltransferase UbiX, Isopentenyl phosphate, ... | | 著者 | Marshall, S.A, Leys, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
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6QLI
 | | Crystal structure of F181Q UbiX in complex with FMN and dimethylallyl monophosphate | | 分子名称: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Dimethylallyl monophosphate, Flavin prenyltransferase UbiX, ... | | 著者 | Marshall, S.A, Leys, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
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6QLL
 | | Crystal structure of F181H UbiX in complex with FMN and dimethylallyl monophosphate | | 分子名称: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Dimethylallyl monophosphate, Flavin prenyltransferase UbiX, ... | | 著者 | Marshall, S.A, Leys, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
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7U4Q
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7RSO
 | | AMC016 SOSIP.v4.2 in complex with PGV04 Fab | | 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, AMC016 gp120, ... | | 著者 | Bader, D.L.V, Cottrell, C.A, Ward, A.B. | | 登録日 | 2021-08-11 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | The Glycan Hole Area of HIV-1 Envelope Trimers Contributes Prominently to the Induction of Autologous Neutralization.
J.Virol., 96, 2022
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4YE4
 | | Crystal Structure of Neutralizing Antibody HJ16 in Complex with HIV-1 gp120 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HT593.1 gp120, Heavy chain human antibody HJ16, ... | | 著者 | Kwong, P.D, Chen, L, Zhou, T. | | 登録日 | 2015-02-23 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors.
Cell, 161, 2015
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5FM8
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8HIP
 | | dsRNA transporter | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Systemic RNA interference defective protein 1, ZINC ION, ... | | 著者 | Jiang, D.H, Zhang, J.T. | | 登録日 | 2022-11-21 | | 公開日 | 2023-11-29 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (2.77 Å) | | 主引用文献 | Structural insights into double-stranded RNA recognition and transport by SID-1.
Nat.Struct.Mol.Biol., 31, 2024
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9L04
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5ABZ
 | | Complex of the FimH lectin with a C-linked naphtyl alpha-D-mannoside in soaked trigonal crystals at 2.40 A resolution | | 分子名称: | (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL, FIMH, NICKEL (II) ION | | 著者 | de Ruyck, J, Bouckaert, J. | | 登録日 | 2015-08-10 | | 公開日 | 2016-03-09 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin
Iucrj, 3, 2016
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5AC5
 | | GH20C, Beta-hexosaminidase from Streptococcus pneumoniae in complex with GlcNAc | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Cid, M, Robb, C.S, Higgins, M.A, Boraston, A.B. | | 登録日 | 2015-08-11 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
J. Biol. Chem., 290, 2015
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6H6R
 | | Fragment Derived XIAP inhibitor | | 分子名称: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | 著者 | Williams, P.A. | | 登録日 | 2018-07-30 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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