4AYY
 
 | | Human thrombin - inhibitor complex | | 分子名称: | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | | 著者 | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | | 登録日 | 2012-06-22 | | 公開日 | 2012-08-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
|
|
7JVN
 | |
8TQP
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | 分子名称: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | | 著者 | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | 登録日 | 2023-08-08 | | 公開日 | 2023-12-20 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
|
|
8TOV
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | 分子名称: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | | 著者 | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | 登録日 | 2023-08-04 | | 公開日 | 2023-12-20 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
|
|
7ZA8
 | | BRD4 in complex with FragLite6 | | 分子名称: | 4-bromanyl-1~{H}-pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
8V2T
 | | Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591 | | 分子名称: | 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol, CHLORIDE ION, Phosphoheptose isomerase, ... | | 著者 | Junop, M.S, Brown, C, Szabla, R. | | 登録日 | 2023-11-23 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.402 Å) | | 主引用文献 | Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
|
|
8V4J
 | | Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233 | | 分子名称: | 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ... | | 著者 | Junop, M.S, Brown, C, Szabla, R. | | 登録日 | 2023-11-29 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
|
|
7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | 著者 | Lane, W, Tjhen, R, Snell, G, Sang, B. | | 登録日 | 2020-09-14 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
|
|
7JVM
 | |
7Z9I
 | | ATAD2 in complex with PepLite-Ala | | 分子名称: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7Z9U
 | | ATAD2 in complex with Acetyl-Lys | | 分子名称: | (2S)-2,6-diacetamido-N-methyl-hexanamide, 1,2-ETHANEDIOL, ARGININE, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAA
 | | BRD4 in complex with FragLite11 | | 分子名称: | GLYCEROL, Isoform C of Bromodomain-containing protein 4, ~{N}-(4-bromophenyl)ethanamide | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAJ
 | | BRD4 in complex with FragLite16 | | 分子名称: | 4-bromanyl-1,8-naphthyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7Z9N
 | | ATAD2 in complex with PepLite-Val | | 分子名称: | (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAT
 | | BRD4 in complex with FragLite20 | | 分子名称: | 4-bromanyl-2-(methoxymethyl)pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZA6
 | | BRD4 in complex with FragLite4 | | 分子名称: | 4-bromanylpyridin-2-amine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAD
 | | BRD4 in complex with FragLite12 | | 分子名称: | 4-iodanylbenzamide, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7Z9H
 | | ATAD2 in complex with PepLite-Asp | | 分子名称: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7Z9S
 | | ATAD2 in complex with PepLite-Arg | | 分子名称: | (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAE
 | | BRD4 in complex with FragLite15 | | 分子名称: | 4-bromanyl-2-methoxy-pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZAR
 | | BRD4 in complex with FragLite18 | | 分子名称: | (4-bromanylpyridin-2-yl)methanol, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7Z9O
 | | ATAD2 in complex with PepLite-Tyr | | 分子名称: | (2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZEN
 | | BRD4 in complex with FragLite23 | | 分子名称: | 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-31 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZA7
 | | BRD4 in complex with FragLite5 | | 分子名称: | 4-iodanylpyridin-2-amine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
7ZA9
 | | BRD4 in complex with FragLite7 | | 分子名称: | 4-iodanyl-3~{H}-pyridin-2-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
