4LVA
 
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | 分子名称: | 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | | 著者 | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | 登録日 | 2013-07-26 | | 公開日 | 2013-09-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
|
|
8VZI
 | | Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase CcHACS from Conidiobolus coronatus in the Complex with THDP and ADP | | 分子名称: | 1,2-ETHANEDIOL, 2-hydroxyacyl-CoA lyase-like protein 1, ACETATE ION, ... | | 著者 | Kim, Y, Gade, P, Endres, M, Lee, S, Yoshikuni, Y, Gonzalez, R, Michalska, K, Joachimiak, A. | | 登録日 | 2024-02-11 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Revealing reaction intermediates in one-carbon elongation by thiamine diphosphate/CoA-dependent enzyme family.
Commun Chem, 7, 2024
|
|
8ZM8
 | | Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 | | 分子名称: | 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, BRD4_HUMAN | | 著者 | Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2024-05-22 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
|
|
8R38
 | | BIIG2 anti-integrin Fab | | 分子名称: | BIIG2 Fab, heavy chain, light chain, ... | | 著者 | Cordara, G, Heim, J.B, Johannesen, H, Krengel, U. | | 登録日 | 2023-11-08 | | 公開日 | 2024-09-25 | | 最終更新日 | 2025-10-22 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Shared ligand-blocking mechanism but distinct conformational modulation by alpha 5-targeting antibodies BIIG2 and MINT1526A.
Biorxiv, 2025
|
|
7R0E
 | |
7QR2
 | |
9MFR
 | | Cat DHX9 in Complex with Compound 23 and ADP | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | 著者 | Lockbaum, G.J, Lee, Y.-T, Sickmier, E.A, Boriack-Sjodin, P.A, Grigoriu, S. | | 登録日 | 2024-12-10 | | 公開日 | 2025-05-07 | | 最終更新日 | 2025-05-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of ATX968: An Orally Available Allosteric Inhibitor of DHX9.
J.Med.Chem., 68, 2025
|
|
8VZE
 | | Crystal Structure of 2-Hydroxyacyl-CoA lyase/synthase TbHACS from Thermoflexaceae bacterium in the Complex with THDP, 2-Hydroxyisobutyryl-CoA and ADP | | 分子名称: | 1,2-ETHANEDIOL, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Kim, Y, Maltseva, M, Endres, M, Lee, S, Yoshikuni, Y, Gonzalez, R, Michalska, K, Joachimiak, A. | | 登録日 | 2024-02-11 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Revealing reaction intermediates in one-carbon elongation by thiamine diphosphate/CoA-dependent enzyme family.
Commun Chem, 7, 2024
|
|
6A5L
 | | RNA polymerase II elongation complex stalled at SHL(-1) of the nucleosome, with foreign DNA | | 分子名称: | DNA (198-MER), DNA (42-MER), DNA-directed RNA polymerase subunit, ... | | 著者 | Kujirai, T, Ehara, H, Fujino, Y, Shirouzu, M, Sekine, S, Kurumizaka, H. | | 登録日 | 2018-06-24 | | 公開日 | 2018-10-03 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (5.6 Å) | | 主引用文献 | Structural basis of the nucleosome transition during RNA polymerase II passage.
Science, 362, 2018
|
|
8ZXD
 | | the Planar Cell Polarity Core Protein Vangl1 | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, Vang-like protein 1 | | 著者 | Zhang, F, Chen, S. | | 登録日 | 2024-06-14 | | 公開日 | 2024-11-27 | | 最終更新日 | 2025-07-23 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Cryo-EM structure and oligomerization of the human planar cell polarity core protein Vangl1.
Nat Commun, 16, 2025
|
|
7QPQ
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-05 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
|
|
7QPV
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-05 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
|
|
7QQ4
 | | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | | 分子名称: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Leonard, P.M, Langgard, M. | | 登録日 | 2022-01-06 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate
To Be Published
|
|
8INY
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir | | 分子名称: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | 著者 | Lin, M, Liu, X. | | 登録日 | 2023-03-10 | | 公開日 | 2024-03-13 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Molecular mechanism of ensitrelvir inhibiting SARS-CoV-2 main protease and its variants.
Commun Biol, 6, 2023
|
|
8ZPP
 | | Local CryoEM structure of the SARS-CoV-2 BA.5 in complex with ORB10 Fab | | 分子名称: | Spike glycoprotein,Fibritin, variable heavy chain of ORB10 Fab, variable light chain of ORB10 Fab | | 著者 | Cao, S, Leng, C, Hu, H. | | 登録日 | 2024-05-30 | | 公開日 | 2024-12-25 | | 最終更新日 | 2025-07-16 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structural insights into hybridoma-derived neutralizing monoclonal antibodies against Omicron BA.5 and XBB.1.16 variants of SARS-CoV-2.
J.Virol., 99, 2025
|
|
9AX2
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 2-(1-methyl-3-oxo-5-(2-phenylpropoxy)isoindolin-2-yl)ethyl (3-(1H-imidazol-4-yl)benzyl)carbamate | | 分子名称: | 2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | 著者 | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | 登録日 | 2024-03-05 | | 公開日 | 2024-12-18 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
|
|
8WPM
 | | Cryo-EM structure of the human TRPC1/C4 heteromer in complex with Pico145 | | 分子名称: | 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione, CALCIUM ION, Short transient receptor potential channel 1, ... | | 著者 | Won, J, Jeong, H, Lee, H.H. | | 登録日 | 2023-10-10 | | 公開日 | 2024-10-16 | | 最終更新日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (3.43 Å) | | 主引用文献 | Cryo-EM structure of the heteromeric TRPC1/TRPC4 channel.
Nat.Struct.Mol.Biol., 32, 2025
|
|
9AX3
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 4-(3-ethyl-3-phenylpyrrolidin-1-yl)-1,6-dimethylpyridin-2(1H)-one | | 分子名称: | 4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | 著者 | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | 登録日 | 2024-03-05 | | 公開日 | 2024-12-18 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
|
|
6SU8
 | | Highly thermostable endoglucanase Cel7B | | 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, Glucanase, ... | | 著者 | Schiano-di-Cola, C, Morth, J.P, Westh, P, Borch, K. | | 登録日 | 2019-09-13 | | 公開日 | 2019-11-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Structural and biochemical characterization of a family 7 highly thermostable endoglucanase from the fungus Rasamsonia emersonii.
Febs J., 287, 2020
|
|
5LHP
 | | The p-aminobenzamidine active site inhibited catalytic domain of murine urokinase-type plasminogen activator in complex with the allosteric inhibitory nanobody Nb7 | | 分子名称: | 1,2-ETHANEDIOL, Camelid-Derived Antibody Fragment, P-AMINO BENZAMIDINE, ... | | 著者 | Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P.J, Andreasen, P.A. | | 登録日 | 2016-07-12 | | 公開日 | 2017-06-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | | 主引用文献 | Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator.
Sci Rep, 7, 2017
|
|
8R5L
 | | E-selectin complexed with glycomimetic ligand BW850 | | 分子名称: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Jakob, R.P, Ernst, B, Maier, T. | | 登録日 | 2023-11-17 | | 公開日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Analogues of the pan-selectin antagonist rivipansel (GMI-1070).
Eur.J.Med.Chem., 272, 2024
|
|
5LPB
 | |
5LQU
 | | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Lerner, C, Ellermann, M, Rudolph, M.G. | | 登録日 | 2016-08-17 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
To be published
|
|
7TRO
 | | Crystal structure of R14A-R20A human Galectin-7 mutant in presence of lactose | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Galectin-7, ... | | 著者 | Pham, N.T.H, Calmettes, C, Doucet, N. | | 登録日 | 2022-01-29 | | 公開日 | 2023-02-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of R14A-R20A human Galectin-7 mutant in presence of lactose
To Be Published
|
|
5I71
 | | X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site | | 分子名称: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, ... | | 著者 | Coleman, J.A, Green, E.M, Gouaux, E. | | 登録日 | 2016-02-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | X-ray structures and mechanism of the human serotonin transporter.
Nature, 532, 2016
|
|
