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8CF7
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BU of 8cf7 by Molmil
Dimethylated RSL-R5 in complex with cucurbit[7]uril, C121 sheet assembly
分子名称: GLYCEROL, RSL-R5, SODIUM ION, ...
著者Ramberg, K, Crowley, P.B.
登録日2023-02-02
公開日2023-07-05
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Cage versus sheet: Probing the Determinants of Protein - Cucurbit[7]uril Crystalline Architectures.
J.Struct.Biol., 215, 2023
6OGK
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BU of 6ogk by Molmil
MeCP2 MBD in complex with DNA
分子名称: CALCIUM ION, DNA (5'-D(*CP*GP*GP*AP*GP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*CP*TP*CP*CP*G)-3'), ...
著者Lei, M, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
登録日2019-04-02
公開日2019-05-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Plasticity at the DNA recognition site of the MeCP2 mCG-binding domain.
Biochim Biophys Acta Gene Regul Mech, 1862, 2019
6TX6
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BU of 6tx6 by Molmil
CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE
分子名称: CHLORIDE ION, NICOTINAMIDE, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
7NGD
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BU of 7ngd by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
分子名称: 4-methyl-~{N}-(4-phenylbutyl)piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
著者Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
登録日2021-02-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NEO
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BU of 7neo by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15
分子名称: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-02-04
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
6OH6
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BU of 6oh6 by Molmil
Crystal structure of (E)-biformene synthase LrdC from Streptomyces sp. strain K155 in complex with Mg and PPi
分子名称: DI(HYDROXYETHYL)ETHER, GLYCEROL, Labdane-related diterpene synthase, ...
著者Centeno-Leija, S, Serrano-Posada, H.
登録日2019-04-04
公開日2019-04-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献The structure of (E)-biformene synthase provides insights into the biosynthesis of bacterial bicyclic labdane-related diterpenoids.
J.Struct.Biol., 207, 2019
8C3M
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BU of 8c3m by Molmil
Crystal structure of ferredoxin/flavodoxin NADP+ oxidoreductase 1 (FNR1) V329H mutant from Bacillus cereus
分子名称: ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP reductase, ...
著者Dahlen, S.A.B, Hammerstad, M, Hersleth, H.-P.
登録日2022-12-26
公開日2023-07-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Functional Diversity of Homologous Oxidoreductases-Tuning of Substrate Specificity by a FAD-Stacking Residue for Iron Acquisition and Flavodoxin Reduction.
Antioxidants, 12, 2023
6OUM
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BU of 6oum by Molmil
Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB10-580B
分子名称: (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Kota, A, McKenna, R.
登録日2019-05-04
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.559 Å)
主引用文献Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB10-580B
To Be Published
6TXR
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BU of 6txr by Molmil
Structural insights into cubane-modified aptamer recognition of a malaria biomarker
分子名称: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ...
著者Cheung, Y, Roethlisberger, P, Mechaly, A, Weber, P, Wong, A, Lo, Y, Haouz, A, Savage, P, Hollenstein, M, Tanner, J.
登録日2020-01-14
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Evolution of abiotic cubane chemistries in a nucleic acid aptamer allows selective recognition of a malaria biomarker.
Proc.Natl.Acad.Sci.USA, 117, 2020
7SLH
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BU of 7slh by Molmil
Engineered sperm whale myoglobin-based carbene transferase MbBTIC-C3
分子名称: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Jenkins, J.L, Vargas, D, Ren, X, Fasan, R.
登録日2021-10-24
公開日2023-05-03
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Biocatalytic strategy for the construction of sp 3 -rich polycyclic compounds from directed evolution and computational modelling.
Nat.Chem., 16, 2024
7NGR
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BU of 7ngr by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
分子名称: 4-methyl-~{N}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
著者Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
登録日2021-02-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
5ADU
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BU of 5adu by Molmil
The Mechanism of Hydrogen Activation by NiFe-hydrogenases
分子名称: CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ...
著者Evans, R, Brooke, E.J, Wehlin, S.A, Nomerotskaia, E, Sargent, F, Carr, S.B, Phillips, S.E.V, Armstrong, F.A.
登録日2015-08-24
公開日2015-11-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Mechanism of hydrogen activation by [NiFe] hydrogenases.
Nat. Chem. Biol., 12, 2016
6OHA
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BU of 6oha by Molmil
Yeast Guanine Deaminase
分子名称: PENTAETHYLENE GLYCOL, Probable guanine deaminase, SULFATE ION, ...
著者Shek, R.S, French, J.B.
登録日2019-04-05
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Structural Determinants for Substrate Selectivity in Guanine Deaminase Enzymes of the Amidohydrolase Superfamily.
Biochemistry, 58, 2019
6AFK
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BU of 6afk by Molmil
Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor
分子名称: N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, tRNA (guanine-N(1)-)-methyltransferase
著者Zhong, W, Koay, A, Wong, Y.W, Sahili, A.E, Nah, Q, Kang, C, Poulsen, A, Chionh, Y.K, McBee, M, Matter, A, Hill, J, Lescar, J, Dedon, P.C.
登録日2018-08-08
公開日2019-08-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Targeting the Bacterial Epitranscriptome for Antibiotic Development: Discovery of Novel tRNA-(N1G37) Methyltransferase (TrmD) Inhibitors.
Acs Infect Dis., 5, 2019
8OK1
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BU of 8ok1 by Molmil
WD repeat containing protein 5 (WDR5)- N225A mutant
分子名称: Glutathione S-transferase class-mu 26 kDa isozyme,WD repeat-containing protein 5
著者Wolf, E, Boergel, A.
登録日2023-03-26
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献A structural competition involving WDR5 times circadian oscillations
To Be Published
7NGS
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BU of 7ngs by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
分子名称: 4-methyl-~{N}-pentyl-piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
著者Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
登録日2021-02-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
8C9Z
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BU of 8c9z by Molmil
The RSL - sulfonato-calix[8]arene complex, H32 form, citrate pH 6.0
分子名称: Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ...
著者Mockler, N.M, Ramberg, K, Crowley, P.B.
登録日2023-01-23
公開日2023-07-12
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Protein-macrocycle polymorphism: crystal form IV of the Ralstonia solanacearum lectin-sulfonato-calix[8]arene complex.
Acta Crystallogr D Struct Biol, 79, 2023
7SLI
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BU of 7sli by Molmil
Engineered sperm whale myoglobin-based carbene transferase MbBTIC-C2
分子名称: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Jenkins, J.L, Vargas, D, Ren, X, Fasan, R.
登録日2021-10-24
公開日2023-05-03
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Biocatalytic strategy for the construction of sp 3 -rich polycyclic compounds from directed evolution and computational modelling.
Nat.Chem., 16, 2024
7NBT
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BU of 7nbt by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21
分子名称: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-01-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7VIR
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BU of 7vir by Molmil
Crystal structure of Au(100EQ)-apo-R168H/L169C-rHLFr
分子名称: CADMIUM ION, Ferritin light chain, GOLD ION, ...
著者Lu, C, Peng, X, Maity, B, Ito, N, Abe, S, Ueno, T, Lu, D.
登録日2021-09-27
公開日2022-06-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design of a gold clustering site in an engineered apo-ferritin cage.
Commun Chem, 5, 2022
8C9Y
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BU of 8c9y by Molmil
The MK-RSL - sulfonato-calix[8]arene complex, H32 form
分子名称: GLYCEROL, Putative fucose-binding lectin protein, beta-D-fructopyranose, ...
著者Mockler, N.M, Ramberg, K, Crowley, P.B.
登録日2023-01-23
公開日2023-07-12
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Protein-macrocycle polymorphism: crystal form IV of the Ralstonia solanacearum lectin-sulfonato-calix[8]arene complex.
Acta Crystallogr D Struct Biol, 79, 2023
7NGX
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BU of 7ngx by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
分子名称: 4-methyl-~{N}-undecyl-pyridine-1-carboxamide, HTH-type transcriptional regulator EthR
著者Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
登録日2021-02-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
6OVO
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BU of 6ovo by Molmil
Crystal structure of the unliganded PG10 TCR
分子名称: 1,2-ETHANEDIOL, Alpha Chain T-Cell Receptor PG10, Beta Chain T-Cell Receptor PG10, ...
著者Shahine, A, Rossjohn, J.
登録日2019-05-08
公開日2019-11-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献A TCR beta-Chain Motif Biases toward Recognition of Human CD1 Proteins.
J Immunol., 203, 2019
8CCQ
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BU of 8ccq by Molmil
Crystal structure of arsenite oxidase from Pseudorhizobium banfieldiae str. NT-26 (NT-26 Aio) bound to antimony trioxide
分子名称: 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, AroA, ...
著者Engrola, F, Santos-Silva, T, Romao, M.J, Correia, M.A.S.
登録日2023-01-27
公開日2023-07-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Arsenite oxidase in complex with antimonite and arsenite oxyanions: Insights into the catalytic mechanism.
J.Biol.Chem., 299, 2023
6TYQ
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BU of 6tyq by Molmil
Salmonella Typhi PltB Homopentamer with Neu-5NAc-9OAc-alpha-2-6-Gal-beta-1-4-GlcNAc Glycans
分子名称: 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Pertussis-like toxin subunit B
著者Nguyen, T, Milano, S.K, Yang, Y.A, Song, J.
登録日2019-08-09
公開日2020-02-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献The role of 9-O-acetylated glycan receptor moieties in the typhoid toxin binding and intoxication.
Plos Pathog., 16, 2020

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件を2024-08-21に公開中

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