7FAR
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![BU of 7far by Molmil](/molmil-images/mine/7far) | Crystal structure of PDE5A in complex with inhibitor L12 | 分子名称: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, ZINC ION, ... | 著者 | Wu, D, Huang, Y.Y, Luo, H.B. | 登録日 | 2021-07-07 | 公開日 | 2022-05-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.40006471 Å) | 主引用文献 | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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7FAQ
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![BU of 7faq by Molmil](/molmil-images/mine/7faq) | Crystal structure of PDE5A in complex with inhibitor L1 | 分子名称: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, SULFATE ION, ... | 著者 | Wu, D, Huang, Y.Y, Luo, H.B. | 登録日 | 2021-07-07 | 公開日 | 2022-05-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.200136 Å) | 主引用文献 | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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5YLH
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![BU of 5ylh by Molmil](/molmil-images/mine/5ylh) | Structure of GH113 beta-1,4-mannanase | 分子名称: | beta-1,4-mannanase | 著者 | Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W. | 登録日 | 2017-10-17 | 公開日 | 2018-06-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase from Amphibacillus xylanus J. Biol. Chem., 293, 2018
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5YLL
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![BU of 5yll by Molmil](/molmil-images/mine/5yll) | Structure of GH113 beta-1,4-mannanase complex with M6. | 分子名称: | beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | 著者 | Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W. | 登録日 | 2017-10-17 | 公開日 | 2018-06-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase from Amphibacillus xylanus J. Biol. Chem., 293, 2018
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5YLI
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![BU of 5yli by Molmil](/molmil-images/mine/5yli) | Complex structure of GH113 beta-1,4-mannanase | 分子名称: | beta-1,4-mannanas, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | 著者 | Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W. | 登録日 | 2017-10-17 | 公開日 | 2018-06-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase from Amphibacillus xylanus J. Biol. Chem., 293, 2018
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5YLK
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![BU of 5ylk by Molmil](/molmil-images/mine/5ylk) | Complex structure of GH 113 family beta-1,4-mannanase with mannobiose | 分子名称: | beta-1,4-mannanase, beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | 著者 | Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W. | 登録日 | 2017-10-17 | 公開日 | 2018-06-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase fromn Amphibacillus xylanus J. Biol. Chem., 293, 2018
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7RMR
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![BU of 7rmr by Molmil](/molmil-images/mine/7rmr) | |
7RMQ
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![BU of 7rmq by Molmil](/molmil-images/mine/7rmq) | Crystal structure of cycloviolacin O2 | 分子名称: | Cycloviolacin O2, D-[I11L]cycloviolacin O2, FORMIC ACID | 著者 | Huang, Y.H, Du, Q. | 登録日 | 2021-07-28 | 公開日 | 2021-09-22 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Enabling Efficient Folding and High-Resolution Crystallographic Analysis of Bracelet Cyclotides. Molecules, 26, 2021
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7RMS
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5Z4T
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![BU of 5z4t by Molmil](/molmil-images/mine/5z4t) | Complex structure - AxMan113A-M3 | 分子名称: | beta-1,4-mannanas, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | 著者 | Jiang, Z.Q, You, X, Yang, S.Q, Huang, P, Ma, J.W. | 登録日 | 2018-01-13 | 公開日 | 2018-06-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 beta-1,4-mannanase fromAmphibacillus xylanus J. Biol. Chem., 293, 2018
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3RN5
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![BU of 3rn5 by Molmil](/molmil-images/mine/3rn5) | Structural basis of cytosolic DNA recognition by innate immune receptors | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*TP*CP*AP*AP*AP*GP*AP*GP*AP*GP*AP*AP*AP*GP*AP*G)-3'), DNA (5'-D(*GP*CP*TP*CP*TP*TP*TP*CP*TP*CP*TP*CP*TP*TP*TP*GP*AP*TP*G)-3'), ... | 著者 | Jin, T.C, Xiao, T. | 登録日 | 2011-04-21 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 Receptor. Immunity, 36, 2012
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3RNU
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![BU of 3rnu by Molmil](/molmil-images/mine/3rnu) | Structural Basis of Cytosolic DNA Sensing by Innate Immune Receptors | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*CP*CP*AP*TP*CP*AP*AP*AP*GP*AP*GP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*CP*TP*TP*TP*GP*AP*TP*GP*GP*CP*C)-3'), ... | 著者 | Jin, T.C, Xiao, T. | 登録日 | 2011-04-22 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | 主引用文献 | Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 Receptor. Immunity, 36, 2012
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3RN2
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![BU of 3rn2 by Molmil](/molmil-images/mine/3rn2) | Structural Basis of Cytosolic DNA Recognition by Innate Immune Receptors | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*TP*CP*AP*AP*AP*GP*AP*TP*CP*TP*TP*TP*GP*AP*TP*GP*G)-3'), Interferon-inducible protein AIM2 | 著者 | Jin, T.C, Xiao, T. | 登録日 | 2011-04-21 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 Receptor. Immunity, 36, 2012
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3RLN
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3RLO
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6A7B
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![BU of 6a7b by Molmil](/molmil-images/mine/6a7b) | AKR1C3 complexed with new inhibitor with novel scaffold | 分子名称: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | 著者 | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | 登録日 | 2018-07-02 | 公開日 | 2019-07-03 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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6A7A
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![BU of 6a7a by Molmil](/molmil-images/mine/6a7a) | AKR1C1 complexed with new inhibitor with novel scaffold | 分子名称: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | 登録日 | 2018-07-02 | 公開日 | 2019-07-03 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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8TBQ
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8WIU
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![BU of 8wiu by Molmil](/molmil-images/mine/8wiu) | Bromodomain and Extra-terminal Domain (BET) BRD4 | 分子名称: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | 著者 | Cao, D, Zhiyan, D, Xiong, B. | 登録日 | 2023-09-25 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis. Eur.J.Med.Chem., 265, 2023
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7SQI
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![BU of 7sqi by Molmil](/molmil-images/mine/7sqi) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C14-crypto Acyl Carrier Protein, AcpP | 分子名称: | Acyl carrier protein, Beta-ketoacyl-ACP synthase I, N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | 著者 | Chen, A, Mindrebo, J.T, Davis, T.D, Noel, J.P, Burkart, M.D. | 登録日 | 2021-11-05 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Mechanism-based cross-linking probes capture the Escherichia coli ketosynthase FabB in conformationally distinct catalytic states. Acta Crystallogr D Struct Biol, 78, 2022
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6JHF
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![BU of 6jhf by Molmil](/molmil-images/mine/6jhf) | Crystal structure of apo Pullulanase from Paenibacillus barengoltzii | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | 著者 | Wu, S.W, Yang, S.Q, Qin, Z, You, X, Huang, P, Jiang, Z.Q. | 登録日 | 2019-02-18 | 公開日 | 2019-03-06 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Structural basis of carbohydrate binding in domain C of a type I pullulanase from Paenibacillus barengoltzii. Acta Crystallogr D Struct Biol, 76, 2020
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7SZ9
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![BU of 7sz9 by Molmil](/molmil-images/mine/7sz9) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C16:1-crypto Acyl Carrier Protein, AcpP | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide, ... | 著者 | Mindrebo, J.T, Chen, A, Noel, J.P, Burkart, M.D. | 登録日 | 2021-11-26 | 公開日 | 2022-11-23 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mechanism-based cross-linking probes capture the Escherichia coli ketosynthase FabB in conformationally distinct catalytic states. Acta Crystallogr D Struct Biol, 78, 2022
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6JFJ
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![BU of 6jfj by Molmil](/molmil-images/mine/6jfj) | Crystal structure of Pullulanase from Paenibacillus barengoltzii complex with maltohexaose and alpha-cyclodextrin | 分子名称: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Wu, S.W, Yang, S.Q, Qin, Z, You, X, Huang, P, Jiang, Z.Q. | 登録日 | 2019-02-09 | 公開日 | 2019-02-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.932 Å) | 主引用文献 | Structural basis of carbohydrate binding in domain C of a type I pullulanase from Paenibacillus barengoltzii. Acta Crystallogr D Struct Biol, 76, 2020
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6JEQ
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![BU of 6jeq by Molmil](/molmil-images/mine/6jeq) | Crystal structure of Pullulanase from Paenibacillus barengoltzii complex with beta-cyclodextrin | 分子名称: | CALCIUM ION, CHLORIDE ION, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), ... | 著者 | Wu, S.W, Yang, S.Q, Qin, Z, You, X, Huang, P, Jiang, Z.Q. | 登録日 | 2019-02-07 | 公開日 | 2019-02-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | 主引用文献 | Structural basis of carbohydrate binding in domain C of a type I pullulanase from Paenibacillus barengoltzii. Acta Crystallogr D Struct Biol, 76, 2020
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4M58
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![BU of 4m58 by Molmil](/molmil-images/mine/4m58) | Crystal Structure of an transition metal transporter | 分子名称: | Cobalamin biosynthesis protein CbiM, NICKEL (II) ION | 著者 | Yu, Y, Yan, C.Y, Zhang, B, Li, X.L, Gu, J.K. | 登録日 | 2013-08-08 | 公開日 | 2014-03-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (3.21 Å) | 主引用文献 | Planar substrate-binding site dictates the specificity of ECF-type nickel/cobalt transporters Cell Res., 24, 2014
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