7TZT
 
 | | Crystal structure of the E. coli thiM riboswitch in complex with N1,N1-dimethyl-N2-(quinoxalin-6-ylmethyl)ethane-1,2-diamine (linked compound 37) | | 分子名称: | 6-methylquinoxaline, MAGNESIUM ION, MANGANESE (II) ION, ... | | 著者 | Nuthanakanti, A, Serganov, A. | | 登録日 | 2022-02-16 | | 公開日 | 2022-05-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | | 主引用文献 | SHAPE-enabled fragment-based ligand discovery for RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3MLM
 | | Crystal structure of Bn IV in complex with myristic acid: A Lys49 myotoxic phospholipase A2 from Bothrops neuwiedi venom | | 分子名称: | BN-IV Lys-49 Phospholipase A2, MYRISTIC ACID, SULFATE ION | | 著者 | Delatorre, P, Rocha, B.A.M, Cavada, B.S, Toyama, M.H, Toyama, D, Gadelha, C.A.A. | | 登録日 | 2010-04-17 | | 公開日 | 2011-05-18 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Crystal structure of Bn IV in complex with myristic acid: a Lys49 myotoxic phospholipase A2 from Bothrops neuwiedi venom.
Biochimie, 93, 2011
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4YO8
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol | | 分子名称: | Aminodeoxyfutalosine nucleosidase, ZINC ION, {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol | | 著者 | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | 登録日 | 2015-03-11 | | 公開日 | 2015-11-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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3LZV
 | | Structure of Nelfinavir-resistant HIV-1 protease (D30N/N88D) in complex with Darunavir. | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 Protease, ... | | 著者 | Schiffer, C.A, Kolli, M. | | 登録日 | 2010-03-01 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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7MXH
 | | CD1c with antigen analogue 3 | | 分子名称: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Cao, T.P, Shahine, A, Rossjohn, J. | | 登録日 | 2021-05-19 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
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6QC4
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8ONL
 | | Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiense point mutant E113A | | 分子名称: | Aminotransferase class IV, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Matyuta, I.O, Boyko, K.M, Minyaev, M.E, Shilova, S.A, Bezsudnova, E.Y, Popov, V.O. | | 登録日 | 2023-04-03 | | 公開日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | In search for structural targets for engineering d-amino acid transaminase: modulation of pH optimum and substrate specificity.
Biochem.J., 480, 2023
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8ONJ
 | | Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiense point mutant R88L | | 分子名称: | Aminotransferase class IV, DI(HYDROXYETHYL)ETHER, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Matyuta, I.O, Boyko, K.M, Minyaev, M.E, Shilova, S.A, Bezsudnova, E.Y, Popov, V.O. | | 登録日 | 2023-04-03 | | 公開日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | In search for structural targets for engineering d-amino acid transaminase: modulation of pH optimum and substrate specificity.
Biochem.J., 480, 2023
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8RAT
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3MND
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8OWO
 | | SMYD3 in complex with fragment FL01507 | | 分子名称: | 3-oxidanylbenzenecarbonitrile, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | | 著者 | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | 登録日 | 2023-04-28 | | 公開日 | 2023-08-30 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening.
Rsc Med Chem, 15, 2024
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6T29
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | 著者 | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-10-08 | | 公開日 | 2019-11-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.484 Å) | | 主引用文献 | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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4YQZ
 | | Crystal Structure of a putative oxidoreductase from Thermus Thermophilus HB27 (TT_P0034, TARGET EFI-513932) in its APO form | | 分子名称: | CHLORIDE ION, Putative oxidoreductase | | 著者 | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | 登録日 | 2015-03-13 | | 公開日 | 2015-03-25 | | 実験手法 | X-RAY DIFFRACTION (1.807 Å) | | 主引用文献 | Crystal Structure of a putative oxidoreductase from Thermus Thermophilus HB27 (TT_P0034, TARGET EFI-513932) in its APO form
To be published
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6MLB
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4YLS
 | | Tubulin Glutamylase | | 分子名称: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tubulin polyglutamylase TTLL7 | | 著者 | Garnham, C.P, Vemu, A, Wilson-Kubalek, E.M, Yu, I, Szyk, A, Lander, G.C, Milligan, R.A, Roll-Mecak, A. | | 登録日 | 2015-03-05 | | 公開日 | 2015-06-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Multivalent Microtubule Recognition by Tubulin Tyrosine Ligase-like Family Glutamylases.
Cell, 161, 2015
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6XC2
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody CC12.1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.1 heavy chain, CC12.1 light chain, ... | | 著者 | Yuan, M, Liu, H, Wu, N.C, Zhu, X, Wilson, I.A. | | 登録日 | 2020-06-08 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.112 Å) | | 主引用文献 | Structural basis of a shared antibody response to SARS-CoV-2.
Science, 369, 2020
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6MLL
 | | Crystal structure of KPC-2 with compound 7 | | 分子名称: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | 著者 | Akhtar, A, Chen, Y. | | 登録日 | 2018-09-27 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | 著者 | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-10-08 | | 公開日 | 2019-11-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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6FBC
 | | KlenTaq DNA polymerase processing a modified primer - bearing the modification at the 3'-terminus of the primer. | | 分子名称: | 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*AP*AP*CP*GP*TP*GP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... | | 著者 | Kropp, H.M, Diederichs, K, Marx, A. | | 登録日 | 2017-12-19 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Snapshots of a modified nucleotide moving through the confines of a DNA polymerase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6MNP
 | | Crystal structure of KPC-2 with compound 6 | | 分子名称: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | 著者 | Akhtar, A, Chen, Y. | | 登録日 | 2018-10-02 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.202 Å) | | 主引用文献 | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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4RZ0
 | | Crystal Structure of Plasmodium falciparum putative histone methyltransferase PFL0690c | | 分子名称: | PFL0690c, UNKNOWN ATOM OR ION | | 著者 | Jiang, D.Q, Tempel, W, Loppnau, P, Graslund, S, He, H, Ravichandran, M, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, Lin, Y.H, Structural Genomics Consortium (SGC) | | 登録日 | 2014-12-17 | | 公開日 | 2015-01-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.487 Å) | | 主引用文献 | Crystal Structure of Plasmodium falciparum putative histone methyltransferase PFL0690c
To be Published
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6QJJ
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5N8N
 | | Contracted sheath of a Pseudomonas aeruginosa type six secretion system consisting of TssB1 and TssC1 | | 分子名称: | EvpB family type VI secretion protein, Type VI secretion protein, family | | 著者 | Salih, O, He, S, Stach, L, Macdonald, J.T, Planamente, S, Manoli, E, Scheres, S, Filloux, A, Freemont, P.S. | | 登録日 | 2017-02-23 | | 公開日 | 2018-01-10 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (3.28 Å) | | 主引用文献 | Atomic Structure of Type VI Contractile Sheath from Pseudomonas aeruginosa.
Structure, 26, 2018
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3MS3
 | | Crystal structure of Thermolysin in complex with Aniline | | 分子名称: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-04-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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4S0J
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123V mutant | | 分子名称: | Threonine--tRNA ligase | | 著者 | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | 登録日 | 2014-12-31 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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