6I0X
 
 | | Porphyromonas gingivalis peptidylarginine deminase (PPAD) mutant G231N/E232T/N235D in complex with Cl-amidine. | | 分子名称: | GLYCEROL, N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE, Peptidylarginine deiminase, ... | | 著者 | Gomis-Ruth, F.X, Goulas, T, Sola, M, Potempa, J. | | 登録日 | 2018-10-26 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure, function, and inhibition of a genomic/clinical variant of Porphyromonas gingivalis peptidylarginine deiminase.
Protein Sci., 28, 2019
|
|
5LAW
 | | Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 14 | | 分子名称: | 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Kessler, D, Gollner, A. | | 登録日 | 2016-06-15 | | 公開日 | 2016-11-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
|
|
5LAZ
 | | Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND BI-0252 | | 分子名称: | 4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION, ... | | 著者 | Kessler, D, Gollner, A. | | 登録日 | 2016-06-15 | | 公開日 | 2016-11-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
J. Med. Chem., 59, 2016
|
|
5YQW
 | | Structure and function of a novel periplasmic chitooligosaccharide-binding protein from marine Vibrio bacteria | | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NICKEL (II) ION, ... | | 著者 | Suginta, W, Sritho, N, Ranok, A, Kitaoku, Y, Bulmer, D.M, van den Berg, B, Fukamizo, T. | | 登録日 | 2017-11-08 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Structure and function of a novel periplasmic chitooligosaccharide-binding protein from marineVibriobacteria.
J. Biol. Chem., 293, 2018
|
|
5L8D
 | |
6SJ4
 | | Amidohydrolase, AHS with substrate analog | | 分子名称: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)carbonyloxybenzoic acid, Amidohydrolase, ... | | 著者 | Naismith, J.H, Song, H. | | 登録日 | 2019-08-12 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
7CKR
 | | Cryo-EM structure of the human MCT1/Basigin-2 complex in the presence of anti-cancer drug candidate BAY-8002 in the outward-open conformation. | | 分子名称: | 2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid, Basigin, Monocarboxylate transporter 1 | | 著者 | Wang, N, Jiang, X, Zhang, S, Zhu, A, Yuan, Y, Lei, J, Yan, C. | | 登録日 | 2020-07-18 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structural basis of human monocarboxylate transporter 1 inhibition by anti-cancer drug candidates.
Cell, 184, 2021
|
|
6P7G
 | | The co-crystal structure of BRAF(V600E) with PHI1 | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | | 著者 | Agianian, B, Gavathiotis, E. | | 登録日 | 2019-06-05 | | 公開日 | 2020-09-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
|
|
6I5G
 | | X-ray structure of human soluble Epoxide Hydrolase C-terminal Domain (hsEH CTD)in complex with 15d-PGJ2 | | 分子名称: | (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2 | | 著者 | Abis, G, Kopec, J, Yue, W.W, Conte, M.R. | | 登録日 | 2018-11-13 | | 公開日 | 2019-05-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 15-deoxy-Delta12,14-Prostaglandin J2inhibits human soluble epoxide hydrolase by a dual orthosteric and allosteric mechanism.
Commun Biol, 2, 2019
|
|
5MJ7
 | | Structure of the C. elegans nucleoside hydrolase | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Uncharacterized protein | | 著者 | Versees, W, Singh, R.K. | | 登録日 | 2016-11-30 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structural and biochemical characterization of the nucleoside hydrolase from C. elegans reveals the role of two active site cysteine residues in catalysis.
Protein Sci., 26, 2017
|
|
8J9F
 | | Structure of STG-hydrolyzing beta-glucosidase 1 (PSTG1) | | 分子名称: | Beta-glucosidase, GLYCEROL | | 著者 | Yanai, T, Imaizumi, R, Takahashi, Y, Katsumura, E, Yamamoto, M, Nakayama, T, Yamashita, S, Takeshita, K, Sakai, N, Matsuura, H. | | 登録日 | 2023-05-03 | | 公開日 | 2024-04-10 | | 最終更新日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Structural insights into a bacterial beta-glucosidase capable of degrading sesaminol triglucoside to produce sesaminol: toward the understanding of the aglycone recognition mechanism by the C-terminal lid domain.
J.Biochem., 174, 2023
|
|
5A2F
 | | Two membrane distal IgSF domains of CD166 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CD166 ANTIGEN | | 著者 | Chappell, P.E, Johnson, S, Lea, S.M, Brown, M.H. | | 登録日 | 2015-05-18 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Structures of Cd6 and its Ligand Cd166 Give Insight Into Their Interaction.
Structure, 23, 2015
|
|
5A57
 | | The structure of GH101 from Streptococcus pneumoniae TIGR4 in complex with PUGT | | 分子名称: | (Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate, 1,2-ETHANEDIOL, CALCIUM ION, ... | | 著者 | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | 登録日 | 2015-06-16 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015
|
|
8T55
 | | Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654 | | 分子名称: | 1,2-ETHANEDIOL, N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide, WD repeat-containing protein 91 | | 著者 | Ahmad, H, Zeng, H, Dong, A, Li, Y, Yen, H, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Santhakumar, V, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-12 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
|
|
3DSI
 | | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOT at 1.60 A resolution | | 分子名称: | (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid, Cytochrome P450 74A, chloroplast, ... | | 著者 | Lee, D.S, Nioche, P, Raman, C.S. | | 登録日 | 2008-07-12 | | 公開日 | 2008-08-19 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes
Nature, 455, 2008
|
|
3DU8
 | | Crystal structure of GSK-3 beta in complex with NMS-869553A | | 分子名称: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | | 著者 | Bossi, R.T. | | 登録日 | 2008-07-17 | | 公開日 | 2009-03-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
|
|
5NJA
 | | E. coli Microcin-processing metalloprotease TldD/E with angiotensin analogue bound | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, HIS-PRO-PHE, ... | | 著者 | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | | 登録日 | 2017-03-28 | | 公開日 | 2017-10-04 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The Origins of Specificity in the Microcin-Processing Protease TldD/E.
Structure, 25, 2017
|
|
5AAB
 | | Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib | | 分子名称: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | 著者 | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | 登録日 | 2015-07-23 | | 公開日 | 2016-06-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
|
|
5HDJ
 | | Structure of B. megaterium NfrA1 | | 分子名称: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, NfrA1 | | 著者 | Vigouroux, A, Morera, S. | | 登録日 | 2016-01-05 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Functional and structural characterization of two Bacillus megaterium nitroreductases biotransforming the herbicide mesotrione.
Biochem.J., 473, 2016
|
|
6I75
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2018-11-15 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.171 Å) | | 主引用文献 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
|
|
8SW0
 | | Puromycin sensitive aminopeptidase | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Puromycin-sensitive aminopeptidase, ... | | 著者 | Rodgers, D.W, Sampath, S. | | 登録日 | 2023-05-17 | | 公開日 | 2023-07-26 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | | 主引用文献 | Structure of puromycin-sensitive aminopeptidase and polyglutamine binding.
Plos One, 18, 2023
|
|
9MUT
 | | Reduced state of a turn-on thiol-disulfide redox biosensor with a fluorescence-lifetime readout | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, FORMIC ACID, ... | | 著者 | Rosen, P, Yellen, G, Lim, D.C. | | 登録日 | 2025-01-14 | | 公開日 | 2025-06-18 | | 最終更新日 | 2025-06-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Mechanism and application of thiol-disulfide redox biosensors with a fluorescence-lifetime readout.
Proc.Natl.Acad.Sci.USA, 122, 2025
|
|
5KJM
 | | SMYD2 in complex with AZ931 | | 分子名称: | 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | | 著者 | Ferguson, A. | | 登録日 | 2016-06-20 | | 公開日 | 2016-12-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors.
J. Med. Chem., 59, 2016
|
|
5A4L
 | | DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT | | 分子名称: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | | 著者 | Rothweiler, U. | | 登録日 | 2015-06-10 | | 公開日 | 2016-06-29 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
|
|
8SK0
 | | Crystal structure of EvdS6 decarboxylase in ligand bound state | | 分子名称: | CITRATE ANION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Sharma, P, Frigo, L, Dulin, C.C, Bachmann, B.O, Iverson, T.M. | | 登録日 | 2023-04-18 | | 公開日 | 2023-08-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | EvdS6 is a bifunctional decarboxylase from the everninomicin gene cluster.
J.Biol.Chem., 299, 2023
|
|
