6BZA
| Crystal structure of halogenase PltM in complex with phloroglucinol and FAD | 分子名称: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Halogenase PltM, ... | 著者 | Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V. | 登録日 | 2017-12-22 | 公開日 | 2019-03-20 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Unusual substrate and halide versatility of phenolic halogenase PltM. Nat Commun, 10, 2019
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6C0P
| Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | 登録日 | 2018-01-01 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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1BQO
| DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS | 分子名称: | 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1, ... | 著者 | Pikul, S, Dunham, K.L.M, Almstead, N.G, De, B, Natchus, M.G, Anastasio, M.V, Mcphail, S.J, Snider, C.E, Taiwo, Y.O, Rydel, T.J, Dunaway, C.M, Gu, F, Mieling, G.E. | 登録日 | 1998-08-17 | 公開日 | 1999-08-17 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of potent, achiral matrix metalloproteinase inhibitors. J.Med.Chem., 41, 1998
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6FOG
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6NTS
| Protein Phosphatase 2A (Aalpha-B56alpha-Calpha) holoenzyme in complex with a Small Molecule Activator of PP2A (SMAP) | 分子名称: | MANGANESE (II) ION, N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide, Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform, ... | 著者 | Huang, W, Taylor, D. | 登録日 | 2019-01-30 | 公開日 | 2020-05-06 | 最終更新日 | 2023-11-15 | 実験手法 | ELECTRON MICROSCOPY (3.63 Å) | 主引用文献 | Selective PP2A Enhancement through Biased Heterotrimer Stabilization. Cell, 181, 2020
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6Z82
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6NTU
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8DWH
| CryoEM structure of Gq-coupled MRGPRX1 with ligand Compound-16 | 分子名称: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | Liu, Y, Cao, C, Fay, J.F, Roth, B.L. | 登録日 | 2022-08-01 | 公開日 | 2022-11-02 | 最終更新日 | 2023-04-12 | 実験手法 | ELECTRON MICROSCOPY (3.25 Å) | 主引用文献 | Ligand recognition and allosteric modulation of the human MRGPRX1 receptor. Nat.Chem.Biol., 19, 2023
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6N19
| Crystal structure of Tdp1 catalytic domain in complex with compound XZ578 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-11-08 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.501 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6YX2
| Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | 分子名称: | 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid, PWW-THR-ARG-LEU, SH3 and multiple ankyrin repeat domains protein 1 | 著者 | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | 登録日 | 2020-04-30 | 公開日 | 2021-01-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation. Chem Sci, 12, 2021
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6C0K
| Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | 登録日 | 2018-01-01 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.958 Å) | 主引用文献 | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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4YL0
| Crystal Structures of mPGES-1 Inhibitor Complexes | 分子名称: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | 登録日 | 2015-03-04 | 公開日 | 2015-06-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J.Med.Chem., 58, 2015
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4OCD
| In and Out the minor groove: Interaction of an AT rich-DNA with the CD27 drug | 分子名称: | N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine, d(AAAATTTT) | 著者 | Acosta-Reyes, F.J, Dardonville, C, de Koning, H.P, Natto, M, Subirana, J.A, Campos, J.L. | 登録日 | 2014-01-08 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | In and out of the minor groove: interaction of an AT-rich DNA with the drug CD27 Acta Crystallogr.,Sect.D, D70, 2014
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1CXH
| COMPLEX OF CGTASE WITH MALTOTETRAOSE AT ROOM TEMPERATURE AND PH 9.6 BASED ON DIFFRACTION DATA OF A CRYSTAL SOAKED WITH MALTOHEPTAOSE | 分子名称: | CALCIUM ION, CYCLODEXTRIN GLYCOSYLTRANSFERASE, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | 著者 | Knegtel, R.M.A, Strokopytov, B.V, Dijkstra, B.W. | 登録日 | 1995-07-31 | 公開日 | 1995-12-15 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Crystallographic studies of the interaction of cyclodextrin glycosyltransferase from Bacillus circulans strain 251 with natural substrates and products. J.Biol.Chem., 270, 1995
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3V4J
| First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G | 分子名称: | 4-[methyl(nitroso)amino]benzene-1,2-diol, DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | 著者 | Shandilya, S.M.D, Ali, A, Schiffer, C.A. | 登録日 | 2011-12-15 | 公開日 | 2012-02-01 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | First-In-Class Small Molecule Inhibitors of the Single-Strand DNA Cytosine Deaminase APOBEC3G. Acs Chem.Biol., 7, 2012
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1CXV
| STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13) | 分子名称: | 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE, CALCIUM ION, PROTEIN (COLLAGENASE-3), ... | 著者 | Botos, I, Meyer, E, Swanson, S.M, Lemaitre, V, Eeckhout, Y, Meyer, E.F. | 登録日 | 1999-08-30 | 公開日 | 2000-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of recombinant mouse collagenase-3 (MMP-13). J.Mol.Biol., 292, 1999
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1D4L
| HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR | 分子名称: | (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-TRIENE, HIV-1 PROTEASE, SULFATE ION | 著者 | Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. | 登録日 | 1999-10-04 | 公開日 | 2000-10-11 | 最終更新日 | 2021-11-03 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
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4PE4
| Crystal Structure of Calcium-loaded S100B bound to SC1475 | 分子名称: | 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol, CALCIUM ION, Protein S100-B | 著者 | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | 登録日 | 2014-04-22 | 公開日 | 2014-10-15 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.178 Å) | 主引用文献 | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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1KYW
| Crystal Structure Analysis of Caffeic Acid/5-hydroxyferulic acid 3/5-O-methyltransferase in complex with 5-hydroxyconiferaldehyde | 分子名称: | 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL, Caffeic acid 3-O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Zubieta, C, Kota, P, Ferrer, J.-L, Dixon, R.A, Noel, J.P. | 登録日 | 2002-02-06 | 公開日 | 2002-08-28 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural basis for the modulation of lignin monomer methylation by caffeic acid/5-hydroxyferulic acid 3/5-O-methyltransferase. Plant Cell, 14, 2002
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6NNZ
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4 | 分子名称: | ATP-dependent dethiobiotin synthetase BioD, SULFATE ION, [(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid, ... | 著者 | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | 登録日 | 2019-01-15 | 公開日 | 2020-01-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4 To Be Published
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6NWN
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10 | 分子名称: | 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine, ATP-dependent dethiobiotin synthetase BioD, CITRIC ACID | 著者 | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | 登録日 | 2019-02-06 | 公開日 | 2020-02-12 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.005 Å) | 主引用文献 | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10 To Be Published
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6NWG
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4TKX
| Structure of Protease | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, LEAD (II) ION, ... | 著者 | Gorman, M.A, Parker, M.W. | 登録日 | 2014-05-28 | 公開日 | 2014-12-31 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure of the lysine specific protease Kgp from Porphyromonas gingivalis, a target for improved oral health. Protein Sci., 24, 2015
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6NQZ
| Flagellar protein FcpB from Leptospira interrogans | 分子名称: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Flagellar coiling protein B, GLYCEROL, ... | 著者 | Trajtenberg, F, Larrieux, N, Buschiazzo, A. | 登録日 | 2019-01-22 | 公開日 | 2020-01-29 | 最終更新日 | 2020-03-18 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | An asymmetric sheath controls flagellar supercoiling and motility in the Leptospira spirochete. Elife, 9, 2020
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6C0O
| Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | 著者 | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | 登録日 | 2018-01-01 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | 主引用文献 | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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