6DH7
 
 | | Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass1 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2018-05-18 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | | 主引用文献 | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | 分子名称: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | 著者 | Echizen, Y, Tateishi, Y, Amano, Y. | | 登録日 | 2020-02-04 | | 公開日 | 2020-04-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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2V2B
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6LZO
 | | Thermolysin with 1,10-phenanthroline | | 分子名称: | 1,10-PHENANTHROLINE, CALCIUM ION, Thermolysin | | 著者 | Nam, K.H. | | 登録日 | 2020-02-19 | | 公開日 | 2021-01-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural analysis of metal chelation of the metalloproteinase thermolysin by 1,10-phenanthroline.
J.Inorg.Biochem., 215, 2021
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6DH2
 | | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass6 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2018-05-18 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.978 Å) | | 主引用文献 | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6AVT
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.5 WITH CROSS-LINKING TO FIRST BASE TEMPLATE OVERHANG | | 分子名称: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA (27-MER), DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DDG))-3'), ... | | 著者 | Martinez, S.E, Das, K, Arnold, E. | | 登録日 | 2017-09-04 | | 公開日 | 2018-08-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.603 Å) | | 主引用文献 | Structure of HIV-1 reverse transcriptase/d4TTP complex: Novel DNA cross-linking site and pH-dependent conformational changes.
Protein Sci., 28, 2019
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6BFA
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 | | 分子名称: | 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | 著者 | Merritt, E.A. | | 登録日 | 2017-10-26 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
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5II1
 | | Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | | 分子名称: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-03-01 | | 公開日 | 2016-06-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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3LP0
 | | HIV-1 reverse transcriptase with inhibitor | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | 登録日 | 2010-02-04 | | 公開日 | 2010-06-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
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6MK3
 | | Crystallographic solvent mapping analysis of DMSO bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-24 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.478 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
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1B6K
 | | HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5 | | 分子名称: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE, RETROPEPSIN, SULFATE ION | | 著者 | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | 登録日 | 1999-01-17 | | 公開日 | 2000-01-07 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Biochemistry, 38, 1999
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6B16
 | | P21-activated kinase 1 in complex with a 4-azaindole inhibitor | | 分子名称: | N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1 | | 著者 | Rouge, L, Wang, W. | | 登録日 | 2017-09-16 | | 公開日 | 2017-10-25 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.285 Å) | | 主引用文献 | Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
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5IRU
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5GTZ
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2RI8
 | | Penicillium citrinum alpha-1,2-mannosidase complex with glycerol | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | | 著者 | Lobsanov, Y.D, Yoshida, T, Desmet, T, Nerinckx, W, Yip, P, Claeyssens, M, Herscovics, A, Howell, P.L. | | 登録日 | 2007-10-10 | | 公開日 | 2008-03-25 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Modulation of activity by Arg407: structure of a fungal alpha-1,2-mannosidase in complex with a substrate analogue.
Acta Crystallogr.,Sect.D, 64, 2008
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6RZG
 | | Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | 分子名称: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-06-13 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.015 Å) | | 主引用文献 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
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6MKM
 | | Crystallographic solvent mapping analysis of DMSO/Tris bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-25 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.673 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
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3LZB
 | | EGFR kinase domain complexed with an imidazo[2,1-b]thiazole inhibitor | | 分子名称: | Epidermal growth factor receptor, N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide | | 著者 | Swinger, K.K. | | 登録日 | 2010-03-01 | | 公開日 | 2011-03-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Imidazo[2,1-b]thiazoles: multitargeted inhibitors of both the insulin-like growth factor receptor and members of the epidermal growth factor family of receptor tyrosine kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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7LRF
 | | Netrin-1 in complex with SOS | | 分子名称: | 1,2-ETHANEDIOL, 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Gupta, M, McDougall, M, Torres, A.M, Stetefeld, J. | | 登録日 | 2021-02-16 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (3.21 Å) | | 主引用文献 | The dynamic nature of netrin-1 and the structural basis for glycosaminoglycan fragment-induced filament formation.
Nat Commun, 14, 2023
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5IWG
 | | HDAC2 WITH LIGAND BRD4884 | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Steinbacher, S. | | 登録日 | 2016-03-22 | | 公開日 | 2016-08-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Bioorg.Med.Chem., 24, 2016
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6AMO
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.0 | | 分子名称: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA (27-MER), DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DDG))-3'), ... | | 著者 | Martinez, S.E, Das, K, Arnold, E. | | 登録日 | 2017-08-10 | | 公開日 | 2018-08-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.497 Å) | | 主引用文献 | Structure of HIV-1 reverse transcriptase/d4TTP complex: Novel DNA cross-linking site and pH-dependent conformational changes.
Protein Sci., 28, 2019
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5IPE
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate catalytic product complex | | 分子名称: | 1,2-ETHANEDIOL, 5'-S-phosphono-5'-thioguanosine, CHLORIDE ION, ... | | 著者 | Maize, K.M, Finzel, B.C. | | 登録日 | 2016-03-09 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).
Biochemistry, 56, 2017
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5UPZ
 | | HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | | 分子名称: | CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-02-05 | | 公開日 | 2017-05-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
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6BIF
 | | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1-(4-amino-2-hydroxyphenyl)ethan-1-one | | 分子名称: | 1-(4-amino-2-hydroxyphenyl)ethan-1-one, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase | | 著者 | Faheem, M, Neto, J.B, Collins, P, Pearce, N.M, Valadares, N.F, Bird, L, Pereira, H.M, Delft, F.V, Barbosa, J.A.R.G. | | 登録日 | 2017-11-01 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1-(4-amino-2-hydroxyphenyl)ethan-1-one
To Be Published
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2VI5
 | | LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide | | 分子名称: | 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION, ... | | 著者 | Morgunova, E, Zhang, Y, Jin, G, Illarionov, B, Bacher, A, Fischer, M, Cushman, M, Ladenstein, R. | | 登録日 | 2007-11-27 | | 公開日 | 2008-04-08 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, Biochemical Evaluation, Crystallography and Mechanistic Implications.
J.Org.Chem., 73, 2008
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