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6XT3
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Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid
分子名称: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Wang, G, Heras, B.
登録日2020-07-17
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
8RAI
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BU of 8rai by Molmil
Crystal structure of D-amino acid transaminase from Haliscomenobacter hydrossis point mutant R90I complexed with phenylhydrazine
分子名称: Aminotransferase class IV, GLYCEROL, [6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
著者Matyuta, I.O, Bakunova, A.K, Minyaev, M.E, Popov, V.O, Bezsudnova, E.Y, Boyko, K.M.
登録日2023-12-01
公開日2023-12-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Multifunctionality of arginine residues in the active sites of non-canonical d-amino acid transaminases.
Arch.Biochem.Biophys., 756, 2024
5U5U
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BU of 5u5u by Molmil
CcP gateless cavity
分子名称: ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7ZV7
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BU of 7zv7 by Molmil
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, inhibitor 57
著者Rahimova, R, Di Micco, S, Marquez, J.A.
登録日2022-05-13
公開日2022-12-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.336 Å)
主引用文献Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
5U5Y
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BU of 5u5y by Molmil
CcP gateless cavity
分子名称: 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
8QDD
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BU of 8qdd by Molmil
Structure of mBaoJin at pH 8.5
分子名称: CHLORIDE ION, SULFATE ION, mBaoJin
著者Samygina, V.R, Vlaskina, A.V, Gabdulkhakov, A, Subach, O.M, Subach, F.V.
登録日2023-08-28
公開日2023-12-27
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Bright and stable monomeric green fluorescent protein derived from StayGold.
Nat.Methods, 21, 2024
7K7U
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BU of 7k7u by Molmil
BetaB2-crystallin
分子名称: Beta-crystallin B2
著者Tan, L.L, Jackson, C.J.
登録日2020-09-24
公開日2022-02-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.03 Å)
主引用文献BetaB2-crystallin
To Be Published
6ET1
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BU of 6et1 by Molmil
Crystal structure of PqsBC from Pseudomonas aeruginosa (crystal form 2)
分子名称: PqsB, PqsC
著者Witzgall, F, Blankenfeldt, W.
登録日2017-10-25
公開日2018-07-04
最終更新日2018-10-24
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC.
Chembiochem, 19, 2018
5U60
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CcP gateless cavity
分子名称: (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6J2B
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BU of 6j2b by Molmil
CTX-M-64 beta-lactamase S130T sulbactam complex
分子名称: Beta-lactamase, GLYCEROL, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
著者Cheng, Q, Chen, S.
登録日2018-12-31
公開日2019-10-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
7PO6
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BU of 7po6 by Molmil
Xist (m6A)UCG tetraloop RNA bound to the YTH domain of YTHDC1
分子名称: 1,2-ETHANEDIOL, GUANOSINE-5'-TRIPHOSPHATE, Isoform 2 of YTH domain-containing protein 1, ...
著者Jones, A.N, Mourao, A, Sattler, M.
登録日2021-09-08
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1.
Nucleic Acids Res., 50, 2022
5U72
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BU of 5u72 by Molmil
Structure of human MR1-5OH-DCF in complex with human MAIT A-F7 TCR
分子名称: 5-hydroxydiclofenac, ACETATE ION, Beta-2-microglobulin, ...
著者Keller, A.N, Rossjohn, J.
登録日2016-12-10
公開日2017-02-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献T-cell receptor complex
NAT.IMMUNOL., 2017
7JXB
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BU of 7jxb by Molmil
The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-bound CYP199A4
分子名称: 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CHLORIDE ION, Cytochrome P450, ...
著者Doherty, D.Z, Bell, S.G, Bruning, J.
登録日2020-08-27
公開日2022-03-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.655 Å)
主引用文献Enabling Aromatic Hydroxylation in a Cytochrome P450 Monooxygenase Enzyme through Protein Engineering.
Chemistry, 28, 2022
6PAQ
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BU of 6paq by Molmil
Structure of a bacterial Atm1-family ABC exporter with ATP bound
分子名称: ADENOSINE-5'-TRIPHOSPHATE, ATM1-type heavy metal exporter
著者Fan, C, Kaiser, J.T, Rees, D.C.
登録日2019-06-11
公開日2020-06-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (3.301 Å)
主引用文献A structural framework for unidirectional transport by a bacterial ABC exporter.
Proc.Natl.Acad.Sci.USA, 117, 2020
7PTZ
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BU of 7ptz by Molmil
High resolution X-ray structure of E. coli expressed Lentinus similis LPMO.
分子名称: Auxiliary activity 9, CHLORIDE ION, COPPER (II) ION
著者Banerjee, S, Muderspach, S.J, Tandrup, T, Ipsen, J.O, Hernandez-Rollan, C, Norholm, H.H.M, Johansen, K.S, Lo Leggio, L.
登録日2021-09-27
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.093 Å)
主引用文献Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases.
Biomolecules, 12, 2022
6AV2
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BU of 6av2 by Molmil
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ...
著者Li, H, Poulos, T.L.
登録日2017-09-01
公開日2018-07-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
6EUI
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BU of 6eui by Molmil
The GH43, Beta 1,3 Galactosidase, BT3683 with galactose
分子名称: Beta-glucanase, CALCIUM ION, beta-D-galactopyranose
著者Cartmell, A, Gilbert, H.J.
登録日2017-10-30
公開日2018-10-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献A surface endogalactanase in Bacteroides thetaiotaomicron confers keystone status for arabinogalactan degradation.
Nat Microbiol, 3, 2018
6PB9
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BU of 6pb9 by Molmil
Crystal structure of unsaturated fatty acid bound ToxT K231A from Vibrio cholerae strain SCE256
分子名称: PALMITOLEIC ACID, Toxin co-regulated pilus virulence regulatory protein
著者Cruite, J.T, Kull, F.J.
登録日2019-06-13
公開日2020-01-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.109 Å)
主引用文献Structural basis for virulence regulation inVibrio choleraeby unsaturated fatty acid components of bile.
Commun Biol, 2, 2019
5F0C
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BU of 5f0c by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution
分子名称: 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide, HTH-type transcriptional regulator EthR, SULFATE ION
著者Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
登録日2015-11-27
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
6JAR
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BU of 6jar by Molmil
Crystal structure of ABC transporter alpha-glycoside-binding mutant protein R49A in complex with maltose
分子名称: 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ...
著者Kanaujia, S.P, Chandravanshi, M, Gogoi, P.
登録日2019-01-24
公開日2019-10-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
6AW9
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BU of 6aw9 by Molmil
2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili
分子名称: CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
著者Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J.
登録日2017-09-05
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
8QFO
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Ergothioneine dioxygenase, variant Y149F, from Thermocatellispora tengchongensis in complex with manganese
分子名称: ACETATE ION, Cysteine dioxygenase, DI(HYDROXYETHYL)ETHER, ...
著者Vasseur, C.M, Seebeck, F.P.
登録日2023-09-04
公開日2023-12-27
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Enzyme-Catalyzed Oxidative Degradation of Ergothioneine.
Angew.Chem.Int.Ed.Engl., 63, 2024
5TZI
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BU of 5tzi by Molmil
Crystal structure of S. aureus TarS 1-349
分子名称: Glycosyl transferase
著者Worrall, L.J, Sobhanifar, S, King, D.T, Strynadka, N.C.
登録日2016-11-21
公開日2017-01-04
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure and Mechanism of Staphylococcus aureus TarS, the Wall Teichoic Acid beta-glycosyltransferase Involved in Methicillin Resistance.
PLoS Pathog., 12, 2016
6EX3
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BU of 6ex3 by Molmil
Staphylococcus aureus superoxide dismutase SodA
分子名称: FE (III) ION, Superoxide dismutase
著者Barwinska-Sendra, A, Basle, A, Waldron, K.
登録日2017-11-07
公開日2018-11-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An evolutionary path to altered cofactor specificity in a metalloenzyme
Nat Commun, 2020
6BFS
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BU of 6bfs by Molmil
The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies
分子名称: Fab Heavy Chain, Fab light Chain, Granulocyte-macrophage colony-stimulating factor
著者Dhagat, U, Hercus, T.R, Broughton, S.E, Nero, T.L, Lopez, A.F, Parker, M.W.
登録日2017-10-26
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies suggests novel therapeutic opportunities.
MAbs, 10, 2018

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件を2024-08-28に公開中

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