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8PWD
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BU of 8pwd by Molmil
Crystal structure of VDR in complex Des-C-Ring and Aromatic-D-Ring analog 3c
Descriptor: (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A
Authors:Rochel, N.
Deposit date:2023-07-20
Release date:2024-08-14
Last modified:2025-03-12
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Further Studies on the Highly Active Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3 (Calcitriol): Refinement of the Side Chain.
J.Med.Chem., 66, 2023
8PWF
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BU of 8pwf by Molmil
crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 2
Descriptor: (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A
Authors:rochel, N.
Deposit date:2023-07-20
Release date:2024-08-14
Last modified:2025-03-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Further Studies on the Highly Active Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3 (Calcitriol): Refinement of the Side Chain.
J.Med.Chem., 66, 2023
8HAV
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BU of 8hav by Molmil
An auto-activation mechanism of plant non-specific phospholipase C
Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, Non-specific phospholipase C4
Authors:Zhao, F, Fan, R.Y, Guan, Z.Y, Guo, L, Yin, P.
Deposit date:2022-10-26
Release date:2023-01-25
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Insights into the mechanism of phospholipid hydrolysis by plant non-specific phospholipase C.
Nat Commun, 14, 2023
6XX2
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BU of 6xx2 by Molmil
Crystal structure of the c-Src SH3 domain H122R-Q128K mutant in complex with Cu(II) at pH 7.5 co-crystallized with methyl beta-cyclodextrin
Descriptor: COPPER (II) ION, Cyclic 2,3-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-2,6-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-3-O-methyl-alpha-D-glucopyranose, Proto-oncogene tyrosine-protein kinase Src
Authors:Camara-Artigas, A.
Deposit date:2020-01-26
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The effect of an engineered ATCUN motif on the structure and biophysical properties of the SH3 domain of c-Src tyrosine kinase.
J.Biol.Inorg.Chem., 25, 2020
8YMI
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BU of 8ymi by Molmil
BRD4-BD1 in complex with 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
Descriptor: 1,2-ETHANEDIOL, 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one, Bromodomain-containing protein 4
Authors:Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J.
Deposit date:2024-03-09
Release date:2025-03-12
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Discovery of a potent, orally available pyrazolopyridone derivative as a novel selective BET BD1 Inhibitor (Part 2).
To Be Published
8YMG
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BU of 8ymg by Molmil
BRD4-BD1 in complex with 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one
Descriptor: 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4
Authors:Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J.
Deposit date:2024-03-09
Release date:2025-03-12
Method:X-RAY DIFFRACTION (1.007 Å)
Cite:Discovery of a potent, orally available furopyridine derivative as a novel selective BET BD1 Inhibitor (Part 1).
To Be Published
8YMF
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BU of 8ymf by Molmil
BRD4-BD1 in complex with 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonyl-4-piperidyl)methyl]pyrazolo[4,3-c]pyridin-4-one
Descriptor: 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one, Bromodomain-containing protein 4
Authors:Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J.
Deposit date:2024-03-09
Release date:2025-03-12
Method:X-RAY DIFFRACTION (1.015 Å)
Cite:Discovery of a potent, orally available pyrazolopyridone derivative as a novel selective BET BD1 Inhibitor (Part 2).
To Be Published
8YMH
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BU of 8ymh by Molmil
BRD4-BD1 in complex with 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one
Descriptor: 1,2-ETHANEDIOL, 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4
Authors:Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J.
Deposit date:2024-03-09
Release date:2025-03-12
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Discovery of a potent, orally available furopyridine derivative as a novel selective BET BD1 Inhibitor (Part 1).
To Be Published
8R5C
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BU of 8r5c by Molmil
Crystal structure of human TRIM7 PRYSPRY domain bound to (2-(1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine
Descriptor: (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, ...
Authors:Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-11-16
Release date:2024-01-17
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A C-Degron Structure-Based Approach for the Development of Ligands Targeting the E3 Ligase TRIM7.
Acs Chem.Biol., 19, 2024
6XX3
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BU of 6xx3 by Molmil
Crystal structure of the c-Src SH3 domain H122R-Q128E mutant in complex with Cu(II) at pH 6.5 co-crystallized with methyl beta-cyclodextrin
Descriptor: COPPER (II) ION, Cyclic 2,3-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-2,6-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-3-O-methyl-alpha-D-glucopyranose, Proto-oncogene tyrosine-protein kinase Src
Authors:Camara-Artigas, A.
Deposit date:2020-01-26
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:The effect of an engineered ATCUN motif on the structure and biophysical properties of the SH3 domain of c-Src tyrosine kinase.
J.Biol.Inorg.Chem., 25, 2020
8YME
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BU of 8yme by Molmil
BRD4-BD1 in complex with N-cyclohexyl-1-methyl-6-{[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxo-pyrazolo[4,3-c]pyridin-2-yl]methyl}azepan-1-ium-4-carboxamide 2,2,2-trifluoroacetate
Descriptor: (4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J.
Deposit date:2024-03-09
Release date:2025-03-12
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Discovery of a potent, orally available pyrazolopyridone derivative as a novel selective BET BD1 Inhibitor (Part 2).
To Be Published
6Y38
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BU of 6y38 by Molmil
Crystal structure of Whirlin PDZ3 in complex with Myosin 15a C-terminal PDZ binding motif peptide
Descriptor: Chains: C,D, Whirlin
Authors:Zhu, Y, Delhommel, F, Haouz, A, Caillet-Saguy, C, Vaney, M, Mechaly, A.E, Wolff, N.
Deposit date:2020-02-17
Release date:2020-10-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Deciphering the Unexpected Binding Capacity of the Third PDZ Domain of Whirlin to Various Cochlear Hair Cell Partners.
J.Mol.Biol., 432, 2020
8T3J
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BU of 8t3j by Molmil
Crystal structure of native exfoliative toxin C (ExhC) from Mammaliicoccus sciuri
Descriptor: Exfoliative toxin C
Authors:Calil, F.A, Gismene, C, Hernandez Gonzalez, J.E, Ziem Nascimento, A.F, Santisteban, A.R.N, Arni, R.K, Barros Mariutti, R.
Deposit date:2023-06-07
Release date:2023-11-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.705 Å)
Cite:Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues.
Int.J.Biol.Macromol., 254, 2024
7ZC2
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BU of 7zc2 by Molmil
Dipeptide and tripeptide Permease C (DtpC)
Descriptor: Amino acid/peptide transporter
Authors:Killer, M, Finocchio, G, Pardon, E, Steyaert, J, Loew, C.
Deposit date:2022-03-25
Release date:2022-07-06
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (2.72 Å)
Cite:Cryo-EM Structure of an Atypical Proton-Coupled Peptide Transporter: Di- and Tripeptide Permease C.
Front Mol Biosci, 9, 2022
7PPE
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BU of 7ppe by Molmil
CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 1
Descriptor: GLYCEROL, N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Hillig, R.C.
Deposit date:2021-09-13
Release date:2022-06-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy.
Bioconjug.Chem., 33, 2022
6OB1
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BU of 6ob1 by Molmil
Structure of WHB in complex with Ubiquitin Variant
Descriptor: Anaphase-promoting complex subunit 2, Ubiquitin
Authors:Edmond, R.W, Grace, C.R.
Deposit date:2019-03-19
Release date:2019-08-14
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Protein engineering of a ubiquitin-variant inhibitor of APC/C identifies a cryptic K48 ubiquitin chain binding site.
Proc.Natl.Acad.Sci.USA, 116, 2019
8H28
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BU of 8h28 by Molmil
Crystal structure of the K87V mutant of cytochrome c' from Shewanella benthica DB6705
Descriptor: Class II cytochrome c, HEME C
Authors:Fujii, S, Sakaguchi, R, Oki, H, Kawahara, K, Ohkubo, T, Fujiyoshi, S, Sambongi, Y.
Deposit date:2022-10-05
Release date:2023-10-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Contribution of a surface salt bridge to the protein stability of deep-sea Shewanella benthica cytochrome c'.
J.Struct.Biol., 215, 2023
9CUV
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BU of 9cuv by Molmil
Solution Structure of the N-terminal signalling domain of Pseudomonas capferrum PupB
Descriptor: PupB N-terminal Signaling Domain
Authors:Morgan, D.M, Sultana, T, Colbert, C.L.
Deposit date:2024-07-26
Release date:2024-10-09
Method:SOLUTION NMR
Cite:Biophysical and Solution Structure Analysis of Critical Residues Involved in the Interaction between the PupB N-Terminal Signaling Domain and PupR C-Terminal Cell Surface Signaling Domain from Pseudomonas capeferrum.
Biomolecules, 14, 2024
6NZ9
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BU of 6nz9 by Molmil
Crystal structure of E. coli fumarase C bound to citrate at 1.53 angstrom resolution
Descriptor: CITRIC ACID, Fumarate hydratase class II
Authors:Stuttgen, G.M, May, J.F, Bhattcharyya, B, Weaver, T.M.
Deposit date:2019-02-13
Release date:2019-09-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.528 Å)
Cite:Closed fumarase C active-site structures reveal SS Loop residue contribution in catalysis.
Febs Lett., 594, 2020
7TFS
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BU of 7tfs by Molmil
Cryo-EM of the OmcE nanowires from Geobacter sulfurreducens
Descriptor: Cytochrome c, HEME C
Authors:Wang, F, Mustafa, K, Chan, C.H, Joshi, K, Hochbaum, A.I, Bond, D.R, Egelman, E.H.
Deposit date:2022-01-07
Release date:2022-05-04
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:Cryo-EM structure of an extracellular Geobacter OmcE cytochrome filament reveals tetrahaem packing.
Nat Microbiol, 7, 2022
5DQN
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BU of 5dqn by Molmil
Polyethylene 600-bound form of P450 CYP125A3 mutant from Myobacterium Smegmatis - W83Y
Descriptor: CITRIC ACID, Cytochrome P450 CYP125, PENTAETHYLENE GLYCOL, ...
Authors:Ortiz de Montellano, P.J, Frank, D.J, Waddling, C.A.
Deposit date:2015-09-15
Release date:2015-11-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.262 Å)
Cite:Cytochrome P450 125A4, the Third Cholesterol C-26 Hydroxylase from Mycobacterium smegmatis.
Biochemistry, 54, 2015
6XX4
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BU of 6xx4 by Molmil
Crystal structure of the c-Src SH3 domain H122R-Q128E mutant in complex with Ni(II) at pH 7.5 co-crystallized with methyl beta-cyclodextrin
Descriptor: Cyclic 2,3-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-2,6-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-3-O-methyl-alpha-D-glucopyranose, NICKEL (II) ION, Proto-oncogene tyrosine-protein kinase Src
Authors:Camara-Artigas, A.
Deposit date:2020-01-26
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:The effect of an engineered ATCUN motif on the structure and biophysical properties of the SH3 domain of c-Src tyrosine kinase.
J.Biol.Inorg.Chem., 25, 2020
8PWM
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BU of 8pwm by Molmil
Crystal structure of VDR in complex with Des-C-Ring and Aromatic-D-Ring analog 3b
Descriptor: (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ...
Authors:Rochel, N.
Deposit date:2023-07-20
Release date:2024-08-21
Last modified:2025-03-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Further Studies on the Highly Active Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3 (Calcitriol): Refinement of the Side Chain.
J.Med.Chem., 66, 2023
6HIH
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BU of 6hih by Molmil
Cytochrome c prime beta from Methylococcus capsulatus (Bath)
Descriptor: Cytochrome c, GLYCEROL, HEME C, ...
Authors:Adams, H, Chicano, T.M, Hough, M.A.
Deposit date:2018-08-29
Release date:2019-03-20
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:One fold, two functions: cytochrome P460 and cytochromec'-beta from the methanotrophMethylococcus capsulatus(Bath).
Chem Sci, 10, 2019
7RXJ
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BU of 7rxj by Molmil
Fab236 in complex with the C-terminal alpha-TSR domain of P. falciparum
Descriptor: Circumsporozoite protein, Fab236 heavy chain, Fab236 light chain
Authors:Pholcharee, T, Oyen, D, Wilson, I.A.
Deposit date:2021-08-23
Release date:2022-03-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.345 Å)
Cite:A novel CSP C-terminal epitope targeted by an antibody with protective activity against Plasmodium falciparum.
Plos Pathog., 18, 2022

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