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7QYH
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BU of 7qyh by Molmil
Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor
分子名称: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one, Plasmepsin II
著者Bobrovs, R, Jaudzems, K.
登録日2022-01-28
公開日2022-06-29
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.33 Å)
主引用文献Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials.
J.Chem.Inf.Model., 62, 2022
7R7M
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BU of 7r7m by Molmil
Crystal structure of Triosephosphate isomerase from Candidate division Katanobacteria (WWE3) bacterium
分子名称: PHOSPHATE ION, Triosephosphate isomerase
著者Vickers, C.J, Patrick, W.M, Fraga, D.
登録日2021-06-24
公開日2022-07-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of WweTPI - Candidate division WWE3
To Be Published
8QWJ
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BU of 8qwj by Molmil
Structure of GFP variant
分子名称: Green fluorescent protein
著者Lenz, M, Fiedler, M, Bellini, D, Chin, J.W.
登録日2023-10-19
公開日2024-12-04
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of a GFP variant
To Be Published
9EU3
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BU of 9eu3 by Molmil
GH29A alpha-L-fucosidase
分子名称: Alpha-L-fucosidase, CHLORIDE ION, ZINC ION, ...
著者Yang, Y.Y, Zeuner, B, Morth, J.P.
登録日2024-03-27
公開日2025-03-05
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Structural elucidation and characterization of GH29A alpha-l-fucosidases and the effect of pH on their transglycosylation.
Febs J., 292, 2025
8CR8
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BU of 8cr8 by Molmil
human Interleukin-23
分子名称: Interleukin-12 subunit beta, Interleukin-23 subunit alpha, TERBIUM(III) ION, ...
著者Bloch, Y, Savvides, S.N.
登録日2023-03-08
公開日2024-02-07
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structures of complete extracellular receptor assemblies mediated by IL-12 and IL-23.
Nat.Struct.Mol.Biol., 31, 2024
8DSS
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BU of 8dss by Molmil
X-ray crystal structure of Geobacillus stearothermophilus ComEA
分子名称: ComE operon protein 1
著者Ahmed, I, Neiditch, M.B.
登録日2022-07-22
公開日2022-12-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Structure-function studies reveal ComEA contains an oligomerization domain essential for transformation in gram-positive bacteria.
Nat Commun, 13, 2022
9GBF
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BU of 9gbf by Molmil
X-RAY structure of PHDvC5HCH tandem domain of NSD2
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone-lysine N-methyltransferase NSD2, ...
著者Musco, G, Cocomazzi, P, Berardi, A, Knapp, S, Kramer, A.
登録日2024-07-31
公開日2024-12-18
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献The C-terminal PHDVC5HCH tandem domain of NSD2 is a combinatorial reader of unmodified H3K4 and tri-methylated H3K27 that regulates transcription of cell adhesion genes in multiple myeloma.
Nucleic Acids Res., 53, 2025
9G8K
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BU of 9g8k by Molmil
Structure of K+-dependent Na+-PPase from Thermotoga maritima in complex with Ca2+ and Etidronate
分子名称: (1-hydroxyethane-1,1-diyl)bis(phosphonic acid), CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ...
著者Vidilaseris, K, Liu, J, Goldman, A.
登録日2024-07-23
公開日2025-06-04
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Conformational dynamics and asymmetry in multimodal inhibition of membrane-bound pyrophosphatases
Elife, 2024
9GFY
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BU of 9gfy by Molmil
Endothiapepsin in complex with pepstatin soaked at pH 7.6
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ...
著者Mueller, J.M, Glinca, S.
登録日2024-08-12
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Protonation Effects in Protein-Ligand Complexes - A Case Study of Endothiapepsin and Pepstatin A with Computational and Experimental Methods.
Chemmedchem, 20, 2025
9G6U
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BU of 9g6u by Molmil
p53-Y220C Core Domain Covalently Bound to 3,5-Dichloro-6-Ethylpyrazine-2-carbonitirle Soaked at 5 mM
分子名称: 1,2-ETHANEDIOL, 3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Stahlecker, J, Klett, T, Stehle, T, Boeckler, F.M.
登録日2024-07-19
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献SNAr Reactive Pyrazine Derivatives as p53-Y220C Cleft Binders with Diverse Binding Modes
Drug Des Devel Ther, 2025
9G6T
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BU of 9g6t by Molmil
p53-Y220C Core Domain Covalently Bound to 5-Chloro-6-methylpyrazine-2-carbonitrile Soaked at 5 mM
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chloranyl-6-methyl-pyrazine-2-carbonitrile, ...
著者Stahlecker, J, Klett, T, Stehle, T, Boeckler, F.M.
登録日2024-07-19
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献SNAr Reactive Pyrazine Derivatives as p53-Y220C Cleft Binders with Diverse Binding Modes
Drug Des Devel Ther, 2025
8DTA
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BU of 8dta by Molmil
Metal sensitive GFP (mseGFP) complexed with phenylarsine oxide.
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, Green fluorescent protein, ...
著者Rosenbaum, J.C, Carlson, A.E.
登録日2022-07-25
公開日2023-07-05
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Glutathione modulates metal binding to proteins.
TBD
8ER7
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BU of 8er7 by Molmil
FKBP12-FRB in Complex with Compound 12
分子名称: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
著者Tomlinson, A.C.A, Yano, J.K.
登録日2022-10-11
公開日2022-12-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.07 Å)
主引用文献Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8EB9
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BU of 8eb9 by Molmil
Crystal structure of SIX8 from Fusarium oxysporum f. sp. lycopersici
分子名称: SULFATE ION, Secreted in xylem Six8
著者Yu, D.S, Ericsson, D.J, Williams, S.J.
登録日2022-08-30
公開日2023-06-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献The structural repertoire of Fusarium oxysporum f. sp. lycopersici effectors revealed by experimental and computational studies.
Elife, 12, 2024
8EBB
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BU of 8ebb by Molmil
Crystal structure of SIX6 from Fusarium oxysporum f. sp. lycopersici
分子名称: D(-)-TARTARIC ACID, Secreted in xylem Six6
著者Yu, D.S, Ericsson, D.J, Williams, S.J.
登録日2022-08-30
公開日2023-06-21
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献The structural repertoire of Fusarium oxysporum f. sp. lycopersici effectors revealed by experimental and computational studies.
Elife, 12, 2024
8EE2
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BU of 8ee2 by Molmil
Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif
分子名称: CFTR inhibitory factor, Nanobody VHH219
著者Simard, A.R, Madden, D.R.
登録日2022-09-06
公開日2023-09-13
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif
To Be Published
8EGZ
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BU of 8egz by Molmil
Engineered tyrosine synthase (TmTyrS1) derived from T. maritima TrpB with Ser bound as the amino-acrylate intermediate
分子名称: 1,2-ETHANEDIOL, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, POTASSIUM ION, ...
著者Porter, N.J, Almhjell, P.J, Arnold, F.H.
登録日2022-09-13
公開日2023-10-04
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The beta-subunit of tryptophan synthase is a latent tyrosine synthase.
Nat.Chem.Biol., 20, 2024
8EH0
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BU of 8eh0 by Molmil
Engineered tyrosine synthase (TmTyrS1) derived from T. maritima TrpB with Ser bound as the amino-acrylate intermediate and complexed with quinoline N-oxide
分子名称: 1,2-ETHANEDIOL, 1-oxo-1lambda~5~-quinoline, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ...
著者Porter, N.J, Almhjell, P.J, Arnold, F.H.
登録日2022-09-13
公開日2023-10-04
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The beta-subunit of tryptophan synthase is a latent tyrosine synthase.
Nat.Chem.Biol., 20, 2024
8EH1
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BU of 8eh1 by Molmil
Engineered tyrosine synthase (TmTyrS1) derived from T. maritima TrpB with Ser bound as the amino-acrylate intermediate and complexed with 4-hydroxyquinoline
分子名称: 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, Engineered tyrosine synthase (TmTyrS1), POTASSIUM ION, ...
著者Porter, N.J, Almhjell, P.J, Arnold, F.H.
登録日2022-09-13
公開日2023-10-04
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The beta-subunit of tryptophan synthase is a latent tyrosine synthase.
Nat.Chem.Biol., 20, 2024
8EUO
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BU of 8euo by Molmil
Hydroxynitrile Lyase from Hevea brasiliensis with Seven Mutations
分子名称: (S)-hydroxynitrile lyase
著者Greenberg, L.R, Walsh, M.E, Kazlauskas, R.J, Pierce, C.T, Shi, K, Aihara, H, Evans, R.L.
登録日2022-10-19
公開日2022-11-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献to be published
To Be Published
8DAF
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BU of 8daf by Molmil
Human SF-1 LBD bound to synthetic agonist 6N-10CA and bacterial phospholipid
分子名称: 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name), DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE, Nuclear receptor coactivator 2, ...
著者D'Agostino, E.H, Cato, M.L, Ortlund, E.A.
登録日2022-06-13
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Comparison of activity, structure, and dynamics of SF-1 and LRH-1 complexed with small molecule modulators.
J.Biol.Chem., 299, 2023
8F43
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BU of 8f43 by Molmil
HNH Nuclease Domain from G. stearothermophilus Cas9, K597A mutant
分子名称: CRISPR-associated endonuclease Cas9
著者D'Ordine, A.M, Belato, H.B, Lisi, G.P, Jogl, G.
登録日2022-11-10
公開日2022-12-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Disruption of electrostatic contacts in the HNH nuclease from a thermophilic Cas9 rewires allosteric motions and enhances high-temperature DNA cleavage.
J.Chem.Phys., 157, 2022
8E2N
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BU of 8e2n by Molmil
Crystal Structure of Nanobody VHH113 Specific for PA14 Cif
分子名称: Nanobody VHH113
著者Simard, A.R, Madden, D.R.
登録日2022-08-15
公開日2023-10-04
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystal Structure of Nanobody VHH113 Specific for PA14 Cif
To Be Published
8ERA
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BU of 8era by Molmil
RMC-5552 in complex with mTORC1 and FKBP12
分子名称: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
著者Tomlinson, A.C.A, Yano, J.K.
登録日2022-10-11
公開日2022-12-28
最終更新日2024-06-19
実験手法ELECTRON MICROSCOPY (2.86 Å)
主引用文献Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8ER6
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BU of 8er6 by Molmil
FKBP12-FRB in Complex with Compound 11
分子名称: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
著者Tomlinson, A.C.A, Yano, J.K.
登録日2022-10-11
公開日2022-12-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023

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件を2025-07-09に公開中

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