8OMJ
 
 | | hKHK-C in complex with compound 28 | | 分子名称: | Ketohexokinase, SULFATE ION, [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid | | 著者 | Pautsch, A, Ebenhoch, R. | | 登録日 | 2023-03-31 | | 公開日 | 2024-07-10 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.978 Å) | | 主引用文献 | Discovery of BI-9787, a Potent Zwitterionic KHK-Inhibitor with Oral Bioavailability
To Be Published
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4YD1
 | | Ternary complex of human DNA Polymerase Mu with 2-nt gapped DNA substrate and an incoming nonhydrolyzable dUMPNPP | | 分子名称: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, ... | | 著者 | Moon, A.F, Gosavi, R.A, Kunkel, T.A, Pedersen, L.C, Bebenek, K. | | 登録日 | 2015-02-20 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Creative template-dependent synthesis by human polymerase mu.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5M4Z
 | | Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate | | 分子名称: | GLYCEROL, Thymidylate synthase, [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | 著者 | Wilk, P, Maj, P, Jarmula, A, Dowiercial, A, Rode, W. | | 登録日 | 2016-10-19 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.179 Å) | | 主引用文献 | Molecular Mechanism of Thymidylate Synthase Inhibition by N 4 -Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies.
Int J Mol Sci, 22, 2021
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6H6R
 | | Fragment Derived XIAP inhibitor | | 分子名称: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | 著者 | Williams, P.A. | | 登録日 | 2018-07-30 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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5LFI
 | | lactococcin A immunity protein | | 分子名称: | Lactococcin-A immunity protein | | 著者 | Persson, C, Fuochi, V, Pedersen, A, Karlsson, B.G, Nissen-Meyer, J, Kristiansen, P.E, Oppegard, C. | | 登録日 | 2016-07-01 | | 公開日 | 2016-11-16 | | 最終更新日 | 2024-06-19 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Nuclear Magnetic Resonance Structure and Mutational Analysis of the Lactococcin A Immunity Protein.
Biochemistry, 55, 2016
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6WM6
 | | Periplasmic EDTA-binding protein EppA, tetragonal | | 分子名称: | 1,2-ETHANEDIOL, Extracellular solute-binding protein, family 5, ... | | 著者 | Lewis, K.M, Sattler, S.A, Greene, C.L, Xun, L, Kang, C. | | 登録日 | 2020-04-20 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | The Structural Basis of the Binding of Various Aminopolycarboxylates by the Periplasmic EDTA-Binding Protein EppA from Chelativorans sp. BNC1.
Int J Mol Sci, 21, 2020
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4YXP
 | | The structure of the folded domain of the signature multifunctional protein ICP27 from herpes simplex virus-1 reveals an intertwined dimer. | | 分子名称: | ZINC ION, mRNA export factor | | 著者 | Tunnicliffe, R.B, Schacht, M, Levy, C.W, Jowitt, T.A, Sandri-Goldin, R.M, Golovanov, A.P. | | 登録日 | 2015-03-23 | | 公開日 | 2015-06-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | The structure of the folded domain from the signature multifunctional protein ICP27 from herpes simplex virus-1 reveals an intertwined dimer.
Sci Rep, 5, 2015
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8J07
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6GFH
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with neo-IP5 and ATP | | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | 登録日 | 2018-04-30 | | 公開日 | 2018-09-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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8V8M
 | | Switchgrass Chalcone Synthase | | 分子名称: | COENZYME A, Chalcone synthase, NARINGENIN | | 著者 | Lewis, J.A, Kang, C. | | 登録日 | 2023-12-05 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Structural and Interactional Analysis of the Flavonoid Pathway Proteins: Chalcone Synthase, Chalcone Isomerase and Chalcone Isomerase-like Protein.
Int J Mol Sci, 25, 2024
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6Z4Z
 | | Crystal structure of CLK1 in complex with macrocycle ODS2004070 | | 分子名称: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Dual specificity protein kinase CLK1, GLYCEROL, ... | | 著者 | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-26 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystal structure of CLK1 in complex with macrocycle ODS2004070
To Be Published
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6Z5D
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one, DIMETHYL SULFOXIDE, ... | | 著者 | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-26 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082
To Be Published
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8UWU
 | | EmrE structure in the proton-bound state (WT/L51I heterodimer) | | 分子名称: | SMR family multidrug efflux protein EmrE | | 著者 | Li, J, Sae Her, A, Besch, A, Ramirez, B, Crames, M, Banigan, J.R, Mueller, C, Marsiglia, W.M, Zhang, Y, Traaseth, N.J. | | 登録日 | 2023-11-08 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-07-03 | | 実験手法 | SOLID-STATE NMR, SOLUTION NMR | | 主引用文献 | Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE.
Nat Commun, 15, 2024
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4Z11
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4YZ4
 | | Crystal Structure of Streptococcus pneumoniae NanC, in complex with N-Acetylneuraminic acid. | | 分子名称: | N-acetyl-alpha-neuraminic acid, SULFATE ION, Sialidase, ... | | 著者 | Lukacik, P, Owen, C.D, Potter, J.A, Taylor, G.L, Walsh, M.A. | | 登録日 | 2015-03-24 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR.
J.Biol.Chem., 290, 2015
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6ZEH
 | | Structure of PP1-spectrin alpha II chimera [PP1(7-304) + linker (G/S)x9 + spectrin alpha II (1025-1039)] bound to Phactr1 (516-580) | | 分子名称: | MANGANESE (II) ION, PHOSPHATE ION, Phosphatase and actin regulator, ... | | 著者 | Mouilleron, S, Treisman, R, Fedoryshchak, R, Lee, R, Butler, A.M, Prechova, M. | | 登録日 | 2020-06-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme.
Elife, 9, 2020
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5JSW
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | 分子名称: | 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ... | | 著者 | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2016-05-09 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
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5JSL
 | | The L16F mutant of cytochrome c prime from Alcaligenes xylosoxidans: Ferrous form | | 分子名称: | ASCORBIC ACID, Cytochrome c', HEME C, ... | | 著者 | Kekilli, D, Strange, R.W, Hough, M.A. | | 登録日 | 2016-05-08 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Engineering proximal vs. distal heme-NO coordination via dinitrosyl dynamics: implications for NO sensor design.
Chem Sci, 8, 2017
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6GKC
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6ZGB
 | | glutamate transporter homologue Glttk in complex with a photo cage compound | | 分子名称: | (2~{S},3~{S})-2-azanyl-3-[(2-nitrophenyl)methoxy]butanedioic acid, DI(HYDROXYETHYL)ETHER, Proton/glutamate symporter, ... | | 著者 | Arkhipova, V, Slotboom, D.J, Guskov, A. | | 登録日 | 2020-06-18 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structural Aspects of Photopharmacology: Insight into the Binding of Photoswitchable and Photocaged Inhibitors to the Glutamate Transporter Homologue.
J.Am.Chem.Soc., 143, 2021
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4Z4A
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6CCH
 | | NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) | | 分子名称: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | | 著者 | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | | 登録日 | 2018-02-07 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site.
Cell Chem Biol, 25, 2018
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6WCY
 | | N160D Deamidation Mutant of Human gammaD-Crystallin | | 分子名称: | Gamma-crystallin D, SULFATE ION | | 著者 | Whitley, M.J, Rathi, N, Ambarian, M, Gronenborn, A.M. | | 登録日 | 2020-03-31 | | 公開日 | 2021-01-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.204 Å) | | 主引用文献 | Assessing the Structures and Interactions of gamma D-Crystallin Deamidation Variants.
Structure, 29, 2021
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5JXK
 | | Crystal structure of Porphyromonas endodontalis DPP11 | | 分子名称: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | | 著者 | Bezerra, G.A, Cornaciu, I, Hoffmann, G, Djinovic-Carugo, K, Marquez, J.A. | | 登録日 | 2016-05-13 | | 公開日 | 2017-06-14 | | 最終更新日 | 2017-06-21 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Bacterial protease uses distinct thermodynamic signatures for substrate recognition.
Sci Rep, 7, 2017
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6ZCV
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