BMRB Entry 21097
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21097
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Title: Structure of fungicidal Amphotericin B Sponge
Deposition date: 2021-04-23 Original release date: 2021-09-28
Authors: Lewandowska, Agnieszka; Soutar, Corinne; Greenwood, Alexander; Nimerovsky, Evgeny; De Lio, Ashley; Holler, Jordan; Hisao, Grant; Khandelwal, Anuj; Zhang, Jiabao; SantaMaria, Anna; Schwieters, Charles; Pogorelov, Taras; Burke, Martin; Rienstra, Chad
Citation: Lewandowska, Agnieszka; Soutar, Corinne; Greenwood, Alexander; Nimerovsky, Evgeny; De Lio, Ashley; Holler, Jordan; Hisao, Grant; Khandelwal, Anuj; Zhang, Jiabao; SantaMaria, Anna; Schwieters, Charles; Pogorelov, Taras; Burke, Martin; Rienstra, Chad. "Fungicidal Amphotericin B Sponges are Assemblies of Staggered Asymmetric Head-to-Tail Homodimers Encasing Large Void Volumes" Nat. Struct. Mol. Biol. ., .-..
Assembly members:
AmB, non-polymer, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 66 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | AMFA | 1 |
| 2 | AMFB | 1 |
Entities:
Entity 1, AMFA 1 residues - Formula weight is not available
| 1 | UVR |
Samples:
U13C_AmB: Amphotericin B, [U-13C], 100 ± 2 %
20_U13C_AmB: Amphotericin B U-13C, [U-13C], 20 ± 2 %; Amphotericin B NA 80 ± 2 %
skip13C_AmB: Amphotericin B, skip-13C, 100 ± 2 %
AmB_100_U-13C: pH: 7; temperature: 273.15 K
AmB_20_U-13C: pH: 7; temperature: 273.15 K
AmB_skip-13C: pH: 7; temperature: 273.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C SPC q60 | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC DARR 50 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC DARR 100 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC DARR 200 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC DARR 500 ms | skip13C_AmB | isotropic | AmB_skip-13C |
| 2D 13C-13C SPC DARR 900 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC DARR 1000 ms | skip13C_AmB | isotropic | AmB_skip-13C |
| 2D 13C-13C SPC DARR 1500 ms | skip13C_AmB | isotropic | AmB_skip-13C |
| 2D 13C-13C SPC PAR 5.5 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 13C-13C SPC PAR 11 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 3D 13C-13C-13C SPC5 DARR 200 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 3D 13C-13C-13C SPC5 PAR 11 ms | U13C_AmB | isotropic | AmB_100_U-13C |
| 2D 14N-13C PM-RESPDOR | skip13C_AmB | isotropic | AmB_skip-13C |
| 2D 13C-13C PAR DIL 11 ms | 20_U13C_AmB | isotropic | AmB_20_U-13C |
Software:
NMRPipe, Frank Delaglio, Stephan Grzesiek, Geerten. W. Vuister, Guang Zhu, John. Pfeifer, and Ad Bax, J. Biomol. NMR. 6, 277-293 (1995). - processing
NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL. Bioinformatics. 2015 Apr 15; 31(8):1325-7. Epub 2014 - data analysis
VnmrJ, Agilent Technologies, Inc. 2014 - collection
SpinSight, Agilent Technologies, Inc. 2014 - collection
XPLOR-NIH v2.53, Schwieters, C. D., Kuszewski, J. J. & Marius Clore, G. Progress in Nuclear Magnetic Resonance Spectroscopy (2006) - structure calculations
Matlab, MATLAB R2015a. (2015). - geometry optimization
NMR spectrometers:
- Varian VNMRS 750 MHz
- Varian InfinityPlus 600 MHz
- Varian InfinityPlus 600 MHz