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8C49
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Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for 3-Methyl-L-histidine, bound to AMPPNP
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
著者Hardy, F.J, Levy, C.W.
登録日2023-01-03
公開日2023-07-19
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Engineering mutually orthogonal PylRS/tRNA pairs for dual encoding of functional histidine analogues.
Protein Sci., 32, 2023
8GEM
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BU of 8gem by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethanamine
分子名称: N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethan-1-amine, Retinol-binding protein 1
著者Plau, J, Golczak, M.
登録日2023-03-07
公開日2023-10-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of Nonretinoid Inhibitors of CRBP1: Structural and Dynamic Insights for Ligand-Binding Mechanisms.
Acs Chem.Biol., 18, 2023
9EP8
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BU of 9ep8 by Molmil
Crystal structure of ROCK2 in complex with a 8-(azaindolyl)-benzoazepinone inhibitor
分子名称: 1,2-ETHANEDIOL, 8-(azaindolyl)-benzoazepinone, Rho-associated protein kinase 2
著者Pala, D, Clark, D, Pioselli, B, Accetta, A, Rancati, F.
登録日2024-03-18
公開日2024-09-25
最終更新日2024-11-27
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Design and synthesis of novel 8-(azaindolyl)-benzoazepinones as potent and selective ROCK inhibitors.
Rsc Med Chem, 15, 2024
8GDM
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BU of 8gdm by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
分子名称: (1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine, Retinol-binding protein 1
著者Plau, J, Golczak, M.
登録日2023-03-06
公開日2023-10-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Nonretinoid Inhibitors of CRBP1: Structural and Dynamic Insights for Ligand-Binding Mechanisms.
Acs Chem.Biol., 18, 2023
5K8F
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BU of 5k8f by Molmil
Crystal structure of Acetyl-CoA Synthetase in complex with ATP and Acetyl-AMP from Cryptococcus neoformans H99
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Acetyl-coenzyme A synthetase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID), Fox III, D, Delker, S.L, Potts, K.T, Lorimer, D.D, Edwards, T.E, Mutz, M.W.
登録日2016-05-30
公開日2016-07-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Crystal structure of Acetyl-CoA Synthetase in complex with ATP and Acetyl-AMP from Cryptococcus neoformans H99
To Be Published
7NF3
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BU of 7nf3 by Molmil
Structure of A. niger Fdc T395M variant (AnFdcI) in complex with 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, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者Saaret, A, Leys, D.
登録日2021-02-05
公開日2021-08-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production.
Nat Commun, 12, 2021
8ZML
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Structure of TNIK with inhibitor
分子名称: 1,2-ETHANEDIOL, 2-[5-(4-fluorophenyl)-3-propan-2-yl-imidazol-4-yl]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazole-4-carboxamide, MAGNESIUM ION, ...
著者Fan, Y.
登録日2024-05-23
公開日2025-05-28
実験手法X-RAY DIFFRACTION (2.489 Å)
主引用文献Structure of TNIK with inhibitor
To Be Published
8VLI
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BU of 8vli by Molmil
Cryo-EM structure of human HGSNAT bound with CoA and product analog
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside, ...
著者Li, F, Zhao, B.
登録日2024-01-11
公開日2024-06-26
最終更新日2024-11-06
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome.
Nat Commun, 15, 2024
8JJH
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Crystal structure of QH-hNTAQ1 C28S
分子名称: Protein N-terminal glutamine amidohydrolase
著者Kang, J.M, Han, B.W.
登録日2023-05-30
公開日2024-06-26
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structural study for substrate recognition of human N-terminal glutamine amidohydrolase 1 in the arginine N-degron pathway.
Protein Sci., 33, 2024
6YDJ
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BU of 6ydj by Molmil
P146A variant of beta-phosphoglucomutase from Lactococcus lactis in complex with glucose 6-phosphate and trifluoromagnesate
分子名称: 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 6-O-phosphono-beta-D-glucopyranose, ...
著者Wood, H.P, Cruz-Navarrete, F.A, Baxter, N.J, Trevitt, C.R, Robertson, A.J, Dix, S.R, Hounslow, A.M, Cliff, M.J, Waltho, J.P.
登録日2020-03-20
公開日2020-10-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Allomorphy as a mechanism of post-translational control of enzyme activity.
Nat Commun, 11, 2020
7NEY
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BU of 7ney by Molmil
Structure of T. atroviride Fdc wild-type (TaFdc) in complex with 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, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者Saaret, A, Leys, D.
登録日2021-02-05
公開日2021-08-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production.
Nat Commun, 12, 2021
8VLG
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BU of 8vlg by Molmil
Cryo-EM structure of human HGSNAT bound with Acetyl-CoA and substrate analog
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside, ...
著者Li, F, Zhao, B.
登録日2024-01-11
公開日2024-06-26
最終更新日2024-10-23
実験手法ELECTRON MICROSCOPY (3.15 Å)
主引用文献Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome.
Nat Commun, 15, 2024
5LOM
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BU of 5lom by Molmil
Crystal structure of the PBP SocA from Agrobacterium tumefaciens C58 in complex with DFG at 1.5 A resolution
分子名称: 1,2-ETHANEDIOL, Deoxyfructosyl-amino Acid Transporter Periplasmic Binding Protein, Deoxyfructosylglutamine
著者Marty, L, Vigouroux, A, Morera, S.
登録日2016-08-09
公開日2016-09-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural Basis for High Specificity of Amadori Compound and Mannopine Opine Binding in Bacterial Pathogens.
J.Biol.Chem., 291, 2016
8ZI7
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BU of 8zi7 by Molmil
Crystal structure of SrUGT76G4 in complex with Rubusoside
分子名称: 1,2-ETHANEDIOL, 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, ETHANOL, ...
著者Wang, Y, Li, T, Yin, H.
登録日2024-05-13
公開日2025-05-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Functional Characterization and Structural Insights into SrUGT76G1-4 from Stevia Rebaudioside Reveal a Residue Critical for the Regioselectivity and efficient Rebaudioside M synthesis
To Be Published
8XF4
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BU of 8xf4 by Molmil
Structure of the siderophore periplasmic binding protein FtsB from Streptococcus pyogenes with Bisucaberin bound
分子名称: 1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone, FE (III) ION, Iron-hydroxamate ABC transporter substrate-binding protein FtsB
著者Caaveiro, J.M.M, Fernandez-Perez, J, Tsumoto, K.
登録日2023-12-13
公開日2024-10-09
最終更新日2024-12-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for the ligand promiscuity of the hydroxamate siderophore binding protein FtsB from Streptococcus pyogenes.
Structure, 32, 2024
5NBC
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BU of 5nbc by Molmil
Structure of Prokaryotic Transcription Factors
分子名称: Ferric uptake regulation protein, MANGANESE (II) ION, ZINC ION
著者Perard, J, Carpentier, P, Michaud-Soret, I, Cavazza, C.
登録日2017-03-01
公開日2018-05-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Structural and functional studies of the metalloregulator Fur identify a promoter-binding mechanism and its role inFrancisella tularensisvirulence.
Commun Biol, 1, 2018
8CHK
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BU of 8chk by Molmil
Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Peptidyl-prolyl cis-trans isomerase FKBP1A
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
7UYD
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BU of 7uyd by Molmil
Inhibitor bound VIM1
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ...
著者Fischmann, T.O, Scapin, G.
登録日2022-05-06
公開日2023-05-24
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
7NFB
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BU of 7nfb by Molmil
ER-PRS*(+) (Y537S) in complex with genistein and SRC-2 coactivator peptide
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Estrogen receptor, ...
著者Kriegel, M, Muller, Y.A.
登録日2021-02-05
公開日2021-08-25
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure.
Sci Rep, 11, 2021
4U91
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GephE in complex with Para-Phenyl crosslinked Glycine receptor beta subunit derived dimeric peptide
分子名称: 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), 1,2-ETHANEDIOL, ACETATE ION, ...
著者Kasaragod, V.B, Maric, H.M, Schindelin, H.
登録日2014-08-05
公開日2014-12-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Synthesis of High-Affinity Dimeric Inhibitors Targeting the Interactions between Gephyrin and Inhibitory Neurotransmitter Receptors.
Angew.Chem.Int.Ed.Engl., 54, 2015
8Q8G
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BU of 8q8g by Molmil
Crystal structure of HsRNMT complexed with inhibitor DDD1870799
分子名称: 2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone, GLYCEROL, S-ADENOSYL-L-HOMOCYSTEINE, ...
著者Petit, A.P, Fyfe, P.K.
登録日2023-08-18
公開日2024-08-28
最終更新日2025-03-12
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Characterisation of RNA guanine-7 methyltransferase (RNMT) using a small molecule approach.
Biochem.J., 482, 2025
5OA5
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BU of 5oa5 by Molmil
CELLOBIOHYDROLASE I (CEL7A) FROM HYPOCREA JECORINA WITH IMPROVED THERMAL STABILITY
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Exoglucanase 1, GLYCEROL
著者Goedegebuur, F, Hansson, H, Karkehabadi, S, Mikkelsen, N, Stahlberg, J, Sandgren, M.
登録日2017-06-20
公開日2017-09-06
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Improving the thermal stability of cellobiohydrolase Cel7A from Hypocrea jecorina by directed evolution.
J. Biol. Chem., 292, 2017
9B1V
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BU of 9b1v by Molmil
Crystal structure of PqqT with PQQ and Gd3+ bound
分子名称: 1,2-ETHANEDIOL, GADOLINIUM ION, PYRROLOQUINOLINE QUINONE, ...
著者Boggs, G.D, Bruchs, A.T, Thompson, P.J, Olshansky, L, Bridwell-Rabb, J.
登録日2024-03-13
公開日2024-08-21
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-driven development of a biomimetic rare earth artificial metalloprotein.
Proc.Natl.Acad.Sci.USA, 121, 2024
6CAD
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BU of 6cad by Molmil
Crystal structure of RAF kinase domain bound to the inhibitor 2a
分子名称: 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase B-raf
著者Maisonneuve, P, Kurinov, I, Assadieskandar, A, Yu, C, Liu, X, Chen, Y.-C, Prakash, G.K.S, Zhang, C, SIcheri, F.
登録日2018-01-30
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Effects of rigidity on the selectivity of protein kinase inhibitors.
Eur J Med Chem, 146, 2018
9BFB
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BU of 9bfb by Molmil
Crystal structure of BRAF kinase domain with PF-07284890
分子名称: DI(HYDROXYETHYL)ETHER, GLYCEROL, N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide, ...
著者Mou, T.-C.
登録日2024-04-17
公開日2024-08-14
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Identification of the Clinical Candidate PF-07284890 ( ARRY-461 ), a Highly Potent and Brain Penetrant BRAF Inhibitor for the Treatment of Cancer.
J.Med.Chem., 67, 2024

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件を2025-10-08に公開中

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