6MF9
 
 | | Crystal structure of CGD4-650 with compound BI2536 | | 分子名称: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ZnKn (C2HC)+Athook+bromo domain protein, Taf250, ... | | 著者 | Dong, A, Lin, Y.L, Hou, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Hui, R, Structural Genomics Consortium (SGC) | | 登録日 | 2018-09-10 | | 公開日 | 2018-10-10 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.037 Å) | | 主引用文献 | Crystal structure of CGD4-650 with compound BI2536
to be published
|
|
6SAH
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | | 分子名称: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | 著者 | Huegle, M. | | 登録日 | 2019-07-16 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
|
|
6SC8
 | | dAb3/HOIP-RBR-Ligand4 | | 分子名称: | CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, SULFATE ION, ... | | 著者 | Tsai, Y.-C.I, Johansson, H, House, D, Rittinger, K. | | 登録日 | 2019-07-23 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.106 Å) | | 主引用文献 | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Cell Chem Biol, 27, 2020
|
|
6SA3
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | | 分子名称: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | 著者 | Huegle, M. | | 登録日 | 2019-07-16 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
|
|
6M7X
 | | Structure of human CYP11B1 in complex with fadrozole | | 分子名称: | 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile, Cytochrome P450 11B1, mitochondrial, ... | | 著者 | Scott, E.E, Brixius-Anderko, S. | | 登録日 | 2018-08-21 | | 公開日 | 2018-11-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.095 Å) | | 主引用文献 | Structure of human cortisol-producing cytochrome P450 11B1 bound to the breast cancer drug fadrozole provides insights for drug design.
J. Biol. Chem., 294, 2019
|
|
6P2K
 | | Crystal structure of AFV00434, an ancestral GH74 enzyme | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ACETATE ION, CHLORIDE ION, ... | | 著者 | Stogios, P.J, Skarina, T, Arnal, G, Brumer, H, Savchenko, A. | | 登録日 | 2019-05-21 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Substrate specificity, regiospecificity, and processivity in glycoside hydrolase family 74.
J.Biol.Chem., 294, 2019
|
|
6SC7
 | | dAb3/HOIP-RBR-Ligand3 | | 分子名称: | CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, SULFATE ION, ... | | 著者 | Tsai, Y.-C.I, Johansson, H, House, D, Rittinger, K. | | 登録日 | 2019-07-23 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Cell Chem Biol, 27, 2020
|
|
8TXO
 | | E. coli DNA-directed RNA polymerase transcription elongation complex bound to the unnatural dZ-PTP base pair in the active site | | 分子名称: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | 著者 | Aiyer, S, Shan, Z, Oh, J, Wang, D, Tan, Y.Z, Lyumkis, D. | | 登録日 | 2023-08-23 | | 公開日 | 2024-01-24 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Overcoming resolution attenuation during tilted cryo-EM data collection.
Nat Commun, 15, 2024
|
|
5AKW
 | | Crystal structure of TNKS2 in complex with 2-(4-chlorophenyl)-1,2,3,4- tetrahydroquinazolin-4-one | | 分子名称: | (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | | 著者 | Nkizinkiko, Y, Lehtio, L. | | 登録日 | 2015-03-05 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Bioorg.Med.Chem., 23, 2015
|
|
6P2M
 | | Crystal structure of the Caldicellulosiruptor lactoaceticus GH74 (ClGH74a) enzyme in complex with LLG xyloglucan | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, GLYCEROL, ... | | 著者 | Stogios, P.J, Skarina, T, Arnal, G. | | 登録日 | 2019-05-21 | | 公開日 | 2019-07-31 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Substrate specificity, regiospecificity, and processivity in glycoside hydrolase family 74.
J.Biol.Chem., 294, 2019
|
|
6P3A
 | | Crystal Structure Analysis of TAF1 Bromodomain | | 分子名称: | 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | | 著者 | Seo, H.-S, Dhe-Paganon, S. | | 登録日 | 2019-05-23 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Crystal Structure Analysis of TAF1 Bromodomain
To Be Published
|
|
5XXM
 | | Crystal structure of GH3 beta-glucosidase from Bacteroides thetaiotaomicron in complex with gluconolactone | | 分子名称: | D-glucono-1,5-lactone, MAGNESIUM ION, Periplasmic beta-glucosidase, ... | | 著者 | Nakajima, M, Ishiguro, R, Tanaka, N, Abe, K, Maeda, T, Miyanaga, A, Takahash, Y, Sugimoto, N, Nakai, H, Taguchi, H. | | 登録日 | 2017-07-04 | | 公開日 | 2017-12-13 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
FEBS Lett., 591, 2017
|
|
6VCU
 | | Homo sapiens FKBP12 protein bound with APX879 in P32 space group | | 分子名称: | ACETATE ION, N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide, Peptidyl-prolyl cis-trans isomerase FKBP1A | | 著者 | Gobeil, S, Spicer, L. | | 登録日 | 2019-12-23 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs.
Mbio, 12, 2021
|
|
3D4Y
 | | GOLGI MANNOSIDASE II complex with mannoimidazole | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, ... | | 著者 | Kuntz, D.A, Tarling, C.A, Withers, S.G, Rose, D.R. | | 登録日 | 2008-05-15 | | 公開日 | 2008-08-05 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Structural analysis of Golgi alpha-mannosidase II inhibitors identified from a focused glycosidase inhibitor screen.
Biochemistry, 47, 2008
|
|
6VGH
 | |
6S9D
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 6 | | 分子名称: | 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor | | 著者 | Bader, G. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
|
|
8U2E
 | | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | | 分子名称: | (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Gajewski, S, Clifton, M.C. | | 登録日 | 2023-09-05 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
|
|
6SB8
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | | 分子名称: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | 著者 | Huegle, M. | | 登録日 | 2019-07-19 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
|
|
6J6M
 | | Co-crystal structure of BTK kinase domain with Zanubrutinib | | 分子名称: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | | 著者 | Zhou, X, Hong, Y. | | 登録日 | 2019-01-15 | | 公開日 | 2019-10-23 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
|
|
6PN0
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-02 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.229 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
|
|
6PNA
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-02 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
|
|
6J64
 | | Crystal structure of human HINT1 mutant complexing with AP4A | | 分子名称: | 2-AMINOETHANESULFONIC ACID, BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Histidine triad nucleotide-binding protein 1 | | 著者 | Wang, J, Fang, P, Guo, M. | | 登録日 | 2019-01-14 | | 公開日 | 2019-09-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
|
|
6P3T
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT449 | | 分子名称: | AMMONIUM ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2019-05-24 | | 公開日 | 2019-09-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis.
Acs Infect Dis., 5, 2019
|
|
6PC1
 | | Crystal structure of Helicobacter pylori PPX/GppA (E143A) in complex with ppGpp | | 分子名称: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, GUANOSINE-5',3'-TETRAPHOSPHATE, ... | | 著者 | Song, H, Wang, C, Shaw, G.X, Ji, X. | | 登録日 | 2019-06-15 | | 公開日 | 2019-11-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Structure and activity of PPX/GppA homologs from Escherichia coli and Helicobacter pylori.
Febs J., 287, 2020
|
|
8UJA
 | |
