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7OQO
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BU of 7oqo by Molmil
Crystal structure of the human METTL3-METTL14 complex with compound UOZ111
分子名称: 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
著者Bedi, R.K, Huang, D, Caflisch, A.
登録日2021-06-03
公開日2021-10-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
7OXB
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BU of 7oxb by Molmil
Crystal structure of EGFR double mutant (T790M/L858R) in complex with compound 6.
分子名称: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one, Epidermal growth factor receptor
著者Collie, G.W.
登録日2021-06-22
公開日2021-10-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Discovery and optimization of covalent EGFR T790M/L858R mutant inhibitors".
Bioorg.Med.Chem.Lett., 2021
7P3V
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BU of 7p3v by Molmil
B-Raf V600E structure bound to a new inhibitor
分子名称: Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
著者Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G.
登録日2021-07-08
公開日2021-11-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
7P8Z
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BU of 7p8z by Molmil
Short wilavidin biotin complex
分子名称: 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, BIOTIN, ...
著者Avraham, O, Livnah, O.
登録日2021-07-23
公開日2021-11-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Wilavidin - a novel member of the avidin family that forms unique biotin-binding hexamers.
Febs J., 289, 2022
7OS6
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BU of 7os6 by Molmil
Crystal structure of Rhizobium etli inducible L-asparaginase ReAV (monoclinic form MP1)
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, ETHANOL, ...
著者Loch, J.I, Imiolczyk, B, Gilski, M, Jaskolski, M.
登録日2021-06-07
公開日2021-11-24
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Crystal structures of the elusive Rhizobium etli L-asparaginase reveal a peculiar active site.
Nat Commun, 12, 2021
6IFD
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BU of 6ifd by Molmil
Crystal Structure of CMP-N-acetylneuraminate Synthetase from Vibrio cholerae in complex with CDP and Mg2+.
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, CMP-N-acetylneuraminate Synthetase, ...
著者Bose, S, Subramanian, R.
登録日2018-09-19
公開日2019-07-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and functional characterization of CMP-N-acetylneuraminate synthetase from Vibrio cholerae.
Acta Crystallogr D Struct Biol, 75, 2019
4TWG
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BU of 4twg by Molmil
The structure of the Molybdopterin biosynthesis Mog protein from Mycobacterium ulcerans
分子名称: 1,2-ETHANEDIOL, CITRIC ACID, Molybdopterin biosynthesis Mog protein
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-06-30
公開日2014-11-12
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The structure of the Molybdopterin biosynthesis Mog protein from Mycobacterium ulcerans
To Be Published
7OTW
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BU of 7otw by Molmil
DNA-PKcs in complex with AZD7648
分子名称: 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs
著者Liang, S, Thomas, S.E, Blundell, T.L.
登録日2021-06-10
公開日2022-01-12
最終更新日2025-07-09
実験手法ELECTRON MICROSCOPY (2.99 Å)
主引用文献Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7P9Q
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Crystal structure of Indole 3-Carboxylic acid decarboxylase from Arthrobacter nicotianae FI1612 in complex with co-factor prFMN.
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, AnInD, MANGANESE (II) ION, ...
著者Gahloth, D, Leys, D.
登録日2021-07-27
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Structural and biochemical characterization of the prenylated flavin mononucleotide-dependent indole-3-carboxylic acid decarboxylase.
J.Biol.Chem., 298, 2022
7P6S
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BU of 7p6s by Molmil
Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form II)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform Alpha of Pancreatic secretory granule membrane major glycoprotein GP2, pentane-1,5-diol
著者Stsiapanava, A, Tunyasuvunakool, K, Jumper, J, de Sanctis, D, Jovine, L.
登録日2021-07-17
公開日2022-03-16
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
7P0H
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BU of 7p0h by Molmil
Crystal structure of Helicobacter pylori ComF fused to an artificial alphaREP crystallization helper(named B2)
分子名称: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, GLYCEROL, Helicobacter pylori ComF fused to an artificial alphaREP crystallization helper (named B2), ...
著者Celma, L, Walbott, H, Legrand, P, Quevillon-Cheruel, S.
登録日2021-06-29
公開日2022-04-06
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.499 Å)
主引用文献ComFC mediates transport and handling of single-stranded DNA during natural transformation.
Nat Commun, 13, 2022
7PC7
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BU of 7pc7 by Molmil
The PDZ domain of SNTG1 complexed with the acetylated PDZ-binding motif of PTEN
分子名称: CALCIUM ION, GLYCEROL, Gamma-1-syntrophin,Annexin A2, ...
著者Cousido-Siah, A, Trave, G, Gogl, G.
登録日2021-08-03
公開日2022-04-20
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A scalable strategy to solve structures of PDZ domains and their complexes.
Acta Crystallogr D Struct Biol, 78, 2022
7P0O
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mitoNEET bound to M1 molecule
分子名称: 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid, 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid, CDGSH iron-sulfur domain-containing protein 1, ...
著者Livnah, O, Eisenberg-Domovich, Y, Marjault, H.B, Nechushtai, R.
登録日2021-06-30
公開日2022-05-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters.
Commun Biol, 5, 2022
7ORP
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BU of 7orp by Molmil
crystal structure of human carbonic anhydrase II in complex with 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide
分子名称: 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide, 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide, Carbonic anhydrase 2, ...
著者Angeli, A, Ferraroni, M.
登録日2021-06-06
公開日2022-06-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action.
Eur.J.Med.Chem., 225, 2021
7ORQ
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BU of 7orq by Molmil
crystal structure of human carbonic anhydrase II in complex with 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide
分子名称: 4-[(2R)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide, 4-[(2S)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide, Carbonic anhydrase 2, ...
著者Angeli, A, Ferraroni, M.
登録日2021-06-06
公開日2022-06-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action.
Eur.J.Med.Chem., 225, 2021
7PEH
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BU of 7peh by Molmil
Apo OXA-48 with fully carbamylated Lys73 at pH 7.5
分子名称: 1-BUTANOL, Beta-lactamase
著者Zhou, Q, He, Y, Jin, Y.
登録日2021-08-10
公開日2022-08-24
最終更新日2025-08-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PGO
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BU of 7pgo by Molmil
OXA-48_R250A with carbamylated Lys73 with bromide ions bound at neutral pH
分子名称: 1-BUTANOL, BROMIDE ION, Beta-lactamase
著者Zhou, Q, He, Y, Jin, Y.
登録日2021-08-15
公開日2022-08-24
最終更新日2025-08-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PFN
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BU of 7pfn by Molmil
Acetyllysine73-incorporated OXA-48 complexed with imipenem in both active and inactive acyl-enzyme intermediates
分子名称: 1-BUTANOL, Beta-lactamase, Imipenem, ...
著者Zhou, Q, He, Y, Jin, Y.
登録日2021-08-11
公開日2022-08-24
最終更新日2025-08-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
8F42
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BU of 8f42 by Molmil
Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands
分子名称: 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*TP*TP*AP*AP*GP*GP*AP*AP*TP*TP*CP*GP*C)-3')
著者Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C.
登録日2022-11-10
公開日2023-03-08
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
9IOR
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BU of 9ior by Molmil
INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES
分子名称: 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, RNA (5'-R(*GP*GP*AP*UP*AP*CP*UP*UP*UP*CP*GP*AP*GP*UP*GP*AP*UP*CP*C)-3')
著者Ichijo, R, Kawai, G.
登録日2024-07-09
公開日2025-04-02
最終更新日2025-06-04
実験手法SOLUTION NMR
主引用文献Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge.
Biochemistry, 64, 2025
9IO1
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INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT RESIDUES
分子名称: 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, RNA (5'-R(*GP*GP*AP*UP*AP*CP*UP*UP*UP*CP*GP*AP*GP*UP*CP*AP*UP*CP*C)-3')
著者Ichijo, R, Kawai, G.
登録日2024-07-08
公開日2025-04-02
最終更新日2025-06-04
実験手法SOLUTION NMR
主引用文献Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge.
Biochemistry, 64, 2025
9IO0
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BU of 9io0 by Molmil
INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES
分子名称: 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, RNA (5'-R(*GP*GP*AP*UP*GP*GP*UP*UP*UP*CP*GP*AP*CP*CP*GP*AP*UP*CP*C)-3')
著者Ichijo, R, Kawai, G.
登録日2024-07-08
公開日2025-04-02
最終更新日2025-06-04
実験手法SOLUTION NMR
主引用文献Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge.
Biochemistry, 64, 2025
9IOU
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INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES
分子名称: 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, RNA (5'-R(*GP*GP*AP*UP*CP*GP*UP*UP*UP*CP*GP*AP*CP*GP*GP*AP*UP*CP*C)-3')
著者Ichijo, R, Kawai, G.
登録日2024-07-09
公開日2025-04-02
最終更新日2025-06-04
実験手法SOLUTION NMR
主引用文献Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge.
Biochemistry, 64, 2025
7P5O
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BU of 7p5o by Molmil
Crystal structure of Aspergillus fumigatus phosphoglucomutase in complex with the reaction intermediate
分子名称: 1,6-di-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, Phosphoglucomutase
著者Raimi, O.G, Yan, K, van Aalten, D.M.F.
登録日2021-07-14
公開日2022-07-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Targeting an essential step in the biosynthetic pathway of uridine diphosphate glucose in Aspergillus fumigatus
To Be Published
9IOS
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BU of 9ios by Molmil
INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES
分子名称: 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, RNA (5'-R(*GP*GP*AP*UP*AP*GP*UP*UP*UP*CP*GP*AP*CP*UP*GP*AP*UP*CP*C)-3')
著者Ichijo, R, Kawai, G.
登録日2024-07-09
公開日2025-04-02
最終更新日2025-06-04
実験手法SOLUTION NMR
主引用文献Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge.
Biochemistry, 64, 2025

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