6UTB
 
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5JMP
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-29 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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6E5Y
 | | 1.50 Angstrom Resolution Crystal Structure of Argininosuccinate Synthase from Bordetella pertussis in Complex with AMP. | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, Argininosuccinate synthase, ... | | 著者 | Minasov, G, Shuvalova, L, Dubrovska, I, Cardona-Correa, A, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2018-07-23 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 1.50 Angstrom Resolution Crystal Structure of Argininosuccinate Synthase from Bordetella pertussis in Complex with AMP.
To Be Published
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6D0P
 | | 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-dioxygenase from Acinetobacter baumannii | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Dubrovska, I, Kiryukhina, O, Endres, M, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2018-04-10 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-dioxygenase from Acinetobacter baumannii
To be Published
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5Z5Q
 | | Nukacin ISK-1 in active state | | 分子名称: | Lantibiotic nukacin | | 著者 | Kohda, D, Fujinami, D. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-07-10 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states.
Commun Biol, 1, 2018
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5TFW
 | | Crystal structure of 10E8 Fab light chain mutant2 against the MPER region of the HIV-1 Env, in complex with T117v2 epitope scaffold | | 分子名称: | 1,2-ETHANEDIOL, 10E8 EPITOPE SCAFFOLD T117V2, Antibody 10E8 FAB HEAVY CHAIN, ... | | 著者 | Irimia, A, Wilson, I.A. | | 登録日 | 2016-09-26 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.168 Å) | | 主引用文献 | Lipid interactions and angle of approach to the HIV-1 viral membrane of broadly neutralizing antibody 10E8: Insights for vaccine and therapeutic design.
PLoS Pathog., 13, 2017
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6HMH
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine) and alpha-1,2-mannobiose | | 分子名称: | (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | | 著者 | Sobala, L.F, Lu, D, Zhu, S, Bernardo-Seisdedos, G, Millet, O, Zhang, Y, Sollogoub, M, Jimenez-Barbero, J, Davies, G.J. | | 登録日 | 2018-09-12 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-alpha-mannosidase.
Org.Lett., 20, 2018
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5JBI
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-13 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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3NTC
 | | Crystal structure of KD-247 Fab, an anti-V3 antibody that inhibits HIV-1 Entry | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Fab heavy chain, ... | | 著者 | Sarafianos, S.G, Kirby, K.A. | | 登録日 | 2010-07-03 | | 公開日 | 2010-08-25 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural basis of clade-specific HIV-1 neutralization by humanized anti-V3 monoclonal antibody KD-247.
Faseb J., 29, 2015
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3NUS
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9EEE
 | | Room-temperature X-ray structure of HIV-1 protease in complex with GRL-10624A inhibitor | | 分子名称: | (3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | 著者 | Kovalevsky, A, Gerlits, O, Ghosh, A. | | 登録日 | 2024-11-19 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-02-12 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Potent HIV‐1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and X‐ray structural studies of inhibitor-HIV-1 protease complexes.
Bioorg.Med.Chem.Lett., 120, 2025
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9EEG
 | | Room-temperature X-ray structure of HIV-1 protease in complex with GRL-11124A inhibitor | | 分子名称: | (3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | 著者 | Kovalevsky, A, Gerlits, O, Ghosh, A. | | 登録日 | 2024-11-19 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-02-12 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Potent HIV‐1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and X‐ray structural studies of inhibitor-HIV-1 protease complexes.
Bioorg.Med.Chem.Lett., 120, 2025
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9IZL
 | | hVanin-1 complexed with X17 | | 分子名称: | 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone, Pantetheinase | | 著者 | Fan, S, Zhen, L, Xie, T. | | 登録日 | 2024-08-01 | | 公開日 | 2024-12-04 | | 最終更新日 | 2024-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Discovery of Thiazole Carboxamides as Novel Vanin-1 Inhibitors for Inflammatory Bowel Disease Treatment.
J.Med.Chem., 67, 2024
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6USW
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210 | | 分子名称: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Tolbert, W.D, Sherburn, R, Pazgier, M. | | 登録日 | 2019-10-28 | | 公開日 | 2020-10-07 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
Mbio, 11, 2020
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9EYU
 | | Human PRMT5 in complex with AZ compound 1 | | 分子名称: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | | 著者 | Debreczeni, J. | | 登録日 | 2024-04-09 | | 公開日 | 2024-08-14 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 67, 2024
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5DU4
 | | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK366A | | 分子名称: | (5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, Probable enoyl-CoA hydratase echA6 | | 著者 | Cox, J.A.G, Besra, G.S, Futterer, K. | | 登録日 | 2015-09-18 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Nat Microbiol, 1, 2016
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7APQ
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | | 分子名称: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | | 登録日 | 2020-10-19 | | 公開日 | 2021-11-10 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | | 主引用文献 | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
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5JO0
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-05-01 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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6UT1
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH BNM-III-170 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | 著者 | Tolbert, W.D, Sherburn, R, Pazgier, M. | | 登録日 | 2019-10-29 | | 公開日 | 2020-10-07 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
Mbio, 11, 2020
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6GWR
 | | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | | 分子名称: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | | 著者 | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | 登録日 | 2018-06-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
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5DUF
 | | Crystal structure of M. tuberculosis EchA6 bound to ligand GSK729A | | 分子名称: | (5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid, Probable enoyl-CoA hydratase echA6 | | 著者 | Cox, J.A.G, Besra, G.S, Futterer, K. | | 登録日 | 2015-09-18 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Nat Microbiol, 1, 2016
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6IKA
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex | | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | 登録日 | 2018-10-15 | | 公開日 | 2019-01-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.598 Å) | | 主引用文献 | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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6IK9
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex | | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | 登録日 | 2018-10-15 | | 公開日 | 2019-01-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.435 Å) | | 主引用文献 | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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5Z5R
 | | Nukacin ISK-1 in inactive state | | 分子名称: | Lantibiotic nukacin | | 著者 | Kohda, D, Fujinami, D. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-07-10 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states.
Commun Biol, 1, 2018
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4XZN
 | | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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