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8QJI
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BU of 8qji by Molmil
Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362)
Descriptor: Glycogen synthase kinase-3 beta, N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide
Authors:Slugocka, E.A, Grygier, P, Wichur, T, Czarna, A, Wieckowska, A.
Deposit date:2023-09-13
Release date:2024-09-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Exploring Novel GSK-3 beta Inhibitors for Anti-Neuroinflammatory and Neuroprotective Effects: Synthesis, Crystallography, Computational Analysis, and Biological Evaluation.
Acs Chem Neurosci, 15, 2024
7WJU
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BU of 7wju by Molmil
Cryo-EM structure of the AsCas12f1-sgRNAv1-dsDNA ternary complex
Descriptor: Non-target strand, OrfB_Zn_ribbon domain-containing protein, Target strand, ...
Authors:Wu, Z, Liu, D, Shen, H, Ji, Q.
Deposit date:2022-01-07
Release date:2023-01-18
Last modified:2024-06-26
Method:ELECTRON MICROSCOPY (2.69 Å)
Cite:Structure-directed functional evolution of the miniature CRISPR-AsCas12f1 system
To Be Published
8I0C
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BU of 8i0c by Molmil
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703
Descriptor: 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Jiang, J, He, S, Liu, Y, Fang, P, Sun, H.
Deposit date:2023-01-10
Release date:2023-09-20
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
7VR5
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BU of 7vr5 by Molmil
Crystal structure of CmABCB1 W114Y/W161Y/W363Y/W364Y/M391W (4WY/M391W) mutant
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DECYL-BETA-D-MALTOPYRANOSIDE, Probable ATP-dependent transporter ycf16
Authors:Inoue, Y, Ogawa, H, Kato, H.
Deposit date:2021-10-21
Release date:2022-09-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based alteration of tryptophan residues of the multidrug transporter CmABCB1 to assess substrate binding using fluorescence spectroscopy.
Protein Sci., 31, 2022
7X3M
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BU of 7x3m by Molmil
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045
Descriptor: (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H.
Deposit date:2022-03-01
Release date:2023-03-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.694 Å)
Cite:Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
7X3L
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BU of 7x3l by Molmil
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07044
Descriptor: (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H.
Deposit date:2022-03-01
Release date:2023-03-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
3WUL
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BU of 3wul by Molmil
Crystal structure of hen egg-white lysozyme
Descriptor: CHLORIDE ION, Lysozyme C, SODIUM ION
Authors:Sugahara, M, Nango, E, Suzuki, M.
Deposit date:2014-04-28
Release date:2014-11-05
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Grease matrix as a versatile carrier of proteins for serial crystallography
Nat.Methods, 12, 2015
3WXQ
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BU of 3wxq by Molmil
Serial femtosecond X-ray structure of human fatty acid-binding protein type-3 (FABP3) in complex with stearic acid (C18:0) determined using X-ray free-electron laser at SACLA
Descriptor: Fatty acid-binding protein, heart, STEARIC ACID
Authors:Mizohata, E, Suzuki, M, Kakinouchi, K, Sugiyama, S, Murata, M, Sugahara, M, Nango, E, Tanaka, T, Tanaka, R, Tono, K, Song, C, Hatsui, T, Joti, Y, Yabashi, M, Iwata, S.
Deposit date:2014-08-04
Release date:2014-11-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Grease matrix as a versatile carrier of proteins for serial crystallography
Nat. Methods, 12, 2015
3WXS
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BU of 3wxs by Molmil
Thaumatin structure determined by SPring-8 Angstrom Compact free electron Laser (SACLA)
Descriptor: L(+)-TARTARIC ACID, thaumatin I
Authors:Masuda, T, Nango, E, Sugahara, M, Mizohata, E, Tanaka, T, Tanaka, R, Suzuki, M, Mikami, B, Iwata, S.
Deposit date:2014-08-07
Release date:2014-11-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Grease matrix as a versatile carrier of proteins for serial crystallography
Nat. Methods, 12, 2015
3WXU
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BU of 3wxu by Molmil
Crystal structure of hen egg-white lysozyme
Descriptor: CHLORIDE ION, Lysozyme C, SODIUM ION
Authors:Sugahara, M, Nango, E, Suzuki, M.
Deposit date:2014-08-08
Release date:2014-11-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Grease matrix as a versatile carrier of proteins for serial crystallography
Nat.Methods, 12, 2015
8R7G
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BU of 8r7g by Molmil
Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234
Descriptor: 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I
Authors:Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N.
Deposit date:2023-11-24
Release date:2024-04-03
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
8RA0
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BU of 8ra0 by Molmil
Crystal structure of CysF
Descriptor: AMP-dependent synthetase, CITRATE ANION, TETRAETHYLENE GLYCOL
Authors:Levy, C.W.
Deposit date:2023-11-30
Release date:2024-06-26
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Cryptic enzymatic assembly of peptides armed with beta-lactone warheads.
Nat.Chem.Biol., 20, 2024
6EW3
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BU of 6ew3 by Molmil
Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J.
Deposit date:2017-11-03
Release date:2018-10-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
7NR4
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BU of 7nr4 by Molmil
X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor
Descriptor: (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Steuber, H.
Deposit date:2021-03-02
Release date:2021-04-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*.
Chemmedchem, 16, 2021
7OAS
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BU of 7oas by Molmil
Structural basis for targeted p97 remodeling by ASPL as prerequisite for p97 trimethylation by METTL21D
Descriptor: 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, S-adenosyl-L-methionine-dependent methyltransferases superfamily protein
Authors:Petrovic, S, Heinemann, U, Roske, Y.
Deposit date:2021-04-20
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.819 Å)
Cite:Structural remodeling of AAA+ ATPase p97 by adaptor protein ASPL facilitates posttranslational methylation by METTL21D.
Proc.Natl.Acad.Sci.USA, 120, 2023
7OAT
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BU of 7oat by Molmil
Structural basis for targeted p97 remodelling by ASPL as prerequisite for p97 trimethylation by METTL21D
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Petrovic, S, Heinemann, U, Roske, Y.
Deposit date:2021-04-20
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.995 Å)
Cite:Structural remodeling of AAA+ ATPase p97 by adaptor protein ASPL facilitates posttranslational methylation by METTL21D.
Proc.Natl.Acad.Sci.USA, 120, 2023
6XDG
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BU of 6xdg by Molmil
Complex of SARS-CoV-2 receptor binding domain with the Fab fragments of two neutralizing antibodies
Descriptor: REGN10933 antibody Fab fragment heavy chain, REGN10933 antibody Fab fragment light chain, REGN10987 antibody Fab fragment heavy chain, ...
Authors:Franklin, M.C, Saotome, K, Romero Hernandez, A, Zhou, Y.
Deposit date:2020-06-10
Release date:2020-06-24
Last modified:2021-01-27
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Studies in humanized mice and convalescent humans yield a SARS-CoV-2 antibody cocktail.
Science, 369, 2020
8TDH
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BU of 8tdh by Molmil
Structure of trehalose bound Alistipes sp. Glucoside-3-dehydrogenase AL3
Descriptor: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Predicted dehydrogenases and related proteins, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-03
Release date:2024-06-19
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TDA
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BU of 8tda by Molmil
Structure of Bacteroides thetaiotaomicron 3-Keto-2-hydroxy-glucal-hydratase BT2
Descriptor: POTASSIUM ION, Probable secreted glycosyl hydrolase
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-02
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TDE
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BU of 8tde by Molmil
Structure of glucose bound Bacteroides thetaiotaomicron 3-Keto-2-hydroxy-glucal-hydratase BT2
Descriptor: POTASSIUM ION, Probable secreted glycosyl hydrolase, alpha-D-glucopyranose
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-02
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TDF
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BU of 8tdf by Molmil
Structure of Alistipes sp. Glucoside-3-dehydrogenase AL3
Descriptor: Dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-02
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TDI
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BU of 8tdi by Molmil
Structure of P2B11 Glucuronide-3-dehydrogenase
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, P2B11 Glucuronide-3-dehydrogenase, ...
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-03
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TCD
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BU of 8tcd by Molmil
Structure of Alistipes sp. 3-Keto-beta-glucopyranoside-1,2-Lyase AL1
Descriptor: ACETATE ION, COBALT (II) ION, GLYCEROL, ...
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-06-30
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TCS
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BU of 8tcs by Molmil
Structure of trehalose bound Alistipes sp. 3-Keto-beta-glucopyranoside-1,2-Lyase AL1
Descriptor: ACETATE ION, COBALT (II) ION, Xylose isomerase-like TIM barrel domain-containing protein, ...
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-02
Release date:2024-06-19
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
8TCT
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BU of 8tct by Molmil
Structure of 3K-GlcH bound Bacteroides thetaiotaomicron 3-Keto-beta-glucopyranoside-1,2-Lyase BT1
Descriptor: 1,5-anhydro-D-ribo-hex-3-ulose, COBALT (II) ION, PHOSPHATE ION, ...
Authors:Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
Deposit date:2023-07-02
Release date:2024-06-12
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024

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數據於2024-11-06公開中

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