BMRB Entry 21102

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21102

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
Structure of Amphotericin B-Ergosterol Complex
Deposition date:
2023-04-01
Original release date:
2023-09-15
Authors:
Soutar, Corinne; Lewandowska, Agnieszka; Nimerovsky, Evgeny; Holler, Jordan; Yan, Su; Schwieters, Charles; Rienstra, Chad
Citation:

Citation: Maji, Arun; Soutar, Corinne; Zhang, Jiabao; Lewandowska, Agnieszka; Uno, Brice; Yan, Su; Shelke, Yogesh; Murhade, Ganesh; Nimerovsky, Evgeny; Borcik, Collin; Arango, Andres; Lange, Justin; Lyu, Yinghuan; Bailey, Keith; Roady, Patrick; Holler, Jordan; Khandelwal, Anuj; SantaMaria, Anna; Sanchez, Hiram; Juvvadi, Praveen; Johns, Gina; Hageman, Michael; Krise, Joanna; Gebremariam, Teclegiorgis; Youssef, Eman; Bartizal, Ken; Marr, Kieren; Steinbach, William; Ibrahim, Ashraf; Patterson, Thomas; Wiederhold, Nathan; Andes, David; Pogorelov, Taras; Schwieters, Charles; Fan, Timothy; Rienstra, Chad; Burke, Martin. "Tuning sterol extraction kinetics yields a renal sparing polyene antifungal"  Nature ., .-..

Assembly members:

Assembly members:
Amphotericin_B, non-polymer, 923.488 Da.
Ergosterol, non-polymer, 396.648 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 40318   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces nodosus

Experimental source:

Experimental source:   Production method: biosynthesus

Entity Sequences (FASTA):

Entity Sequences (FASTA):

Data typeCount
13C chemical shifts101
ambiguous distance constraints3653
distance constraints276
torsion angle constraints81

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_AMF1
2entity_ERG2
3entity_ERG2
4entity_AMF1
5entity_ERG2
6entity_ERG2
7entity_AMF1
8entity_ERG2
9entity_ERG2
10entity_AMF1
11entity_ERG2
12entity_ERG2
13entity_AMF1
14entity_ERG2
15entity_ERG2
16entity_AMF1
17entity_ERG2
18entity_ERG2
19entity_AMF1
20entity_ERG2
21entity_ERG2
22entity_AMF1
23entity_ERG2
24entity_ERG2
25entity_AMF1
26entity_ERG2
27entity_ERG2
28entity_AMF1
29entity_ERG2
30entity_ERG2
31entity_AMF1
32entity_ERG2
33entity_ERG2
34entity_AMF1
35entity_ERG2
36entity_ERG2
37entity_AMF1
38entity_ERG2
39entity_ERG2
40entity_AMF1
41entity_ERG2
42entity_ERG2
43entity_AMF1
44entity_ERG2
45entity_ERG2
46entity_AMF1
47entity_ERG2
48entity_ERG2
49entity_AMF1
50entity_ERG2
51entity_ERG2
52entity_AMF1
53entity_ERG2
54entity_ERG2
55entity_AMF1
56entity_ERG2
57entity_ERG2
58entity_AMF1
59entity_ERG2
60entity_ERG2
61entity_AMF1
62entity_ERG2
63entity_ERG2
64entity_AMF1
65entity_ERG2
66entity_ERG2
67entity_AMF1
68entity_ERG2
69entity_ERG2
70entity_AMF1
71entity_ERG2
72entity_ERG2
73entity_AMF1
74entity_ERG2
75entity_ERG2
76entity_AMF1
77entity_ERG2
78entity_ERG2
79entity_AMF1
80entity_ERG2
81entity_ERG2
82entity_AMF1
83entity_ERG2
84entity_ERG2
85entity_AMF1
86entity_ERG2
87entity_ERG2
88entity_AMF1
89entity_ERG2
90entity_ERG2
91entity_AMF1
92entity_ERG2
93entity_ERG2
94entity_AMF1
95entity_ERG2
96entity_ERG2
97entity_AMF1
98entity_ERG2
99entity_ERG2
100entity_AMF1
101entity_ERG2
102entity_ERG2
103entity_AMF1
104entity_ERG2
105entity_ERG2
106entity_AMF1
107entity_ERG2
108entity_ERG2
109entity_AMF1
110entity_ERG2
111entity_ERG2
112entity_AMF1
113entity_ERG2
114entity_ERG2
115entity_AMF1
116entity_ERG2
117entity_ERG2
118entity_AMF1
119entity_ERG2
120entity_ERG2
121entity_AMF1
122entity_ERG2
123entity_ERG2
124entity_AMF1
125entity_ERG2
126entity_ERG2
127entity_AMF1
128entity_ERG2
129entity_ERG2
130entity_AMF1
131entity_ERG2
132entity_ERG2
133entity_AMF1
134entity_ERG2
135entity_ERG2
136entity_AMF1
137entity_ERG2
138entity_ERG2
139entity_AMF1
140entity_ERG2
141entity_ERG2
142entity_AMF1
143entity_ERG2
144entity_ERG2
145entity_AMF1
146entity_ERG2
147entity_ERG2
148entity_AMF1
149entity_ERG2
150entity_ERG2
151entity_AMF1
152entity_ERG2
153entity_ERG2
154entity_AMF1
155entity_ERG2
156entity_ERG2
157entity_AMF1
158entity_ERG2
159entity_ERG2
160entity_AMF1
161entity_ERG2
162entity_ERG2
163entity_AMF1
164entity_ERG2
165entity_ERG2
166entity_AMF1
167entity_ERG2
168entity_ERG2
169entity_AMF1
170entity_ERG2
171entity_ERG2
172entity_AMF1
173entity_ERG2
174entity_ERG2
175entity_AMF1
176entity_ERG2
177entity_ERG2
178entity_AMF1
179entity_ERG2
180entity_ERG2
181entity_AMF1
182entity_ERG2
183entity_ERG2
184entity_AMF1
185entity_ERG2
186entity_ERG2
187entity_AMF1
188entity_ERG2
189entity_ERG2
190entity_AMF1
191entity_ERG2
192entity_ERG2
193entity_AMF1
194entity_ERG2
195entity_ERG2
196entity_AMF1
197entity_ERG2
198entity_ERG2
199entity_AMF1
200entity_ERG2
201entity_ERG2
202entity_AMF1
203entity_ERG2
204entity_ERG2
205entity_AMF1
206entity_ERG2
207entity_ERG2
208entity_AMF1
209entity_ERG2
210entity_ERG2
211entity_AMF1
212entity_ERG2
213entity_ERG2
214entity_AMF1
215entity_ERG2
216entity_ERG2
217entity_AMF1
218entity_ERG2
219entity_ERG2
220entity_AMF1
221entity_ERG2
222entity_ERG2
223entity_AMF1
224entity_ERG2
225entity_ERG2
226entity_AMF1
227entity_ERG2
228entity_ERG2
229entity_AMF1
230entity_ERG2
231entity_ERG2
232entity_AMF1
233entity_ERG2
234entity_ERG2
235entity_AMF1
236entity_ERG2
237entity_ERG2
238entity_AMF1
239entity_ERG2
240entity_ERG2
241entity_AMF1
242entity_ERG2
243entity_ERG2
244entity_AMF1
245entity_ERG2
246entity_ERG2
247entity_AMF1
248entity_ERG2
249entity_ERG2
250entity_AMF1
251entity_ERG2
252entity_ERG2
253entity_AMF1
254entity_ERG2
255entity_ERG2
256entity_AMF1
257entity_ERG2
258entity_ERG2
259entity_AMF1
260entity_ERG2
261entity_ERG2
262entity_AMF1
263entity_ERG2
264entity_ERG2
265entity_AMF1
266entity_ERG2
267entity_ERG2
268entity_AMF1
269entity_ERG2
270entity_ERG2
271entity_AMF1
272entity_ERG2
273entity_ERG2
274entity_AMF1
275entity_ERG2
276entity_ERG2
277entity_AMF1
278entity_ERG2
279entity_ERG2
280entity_AMF1
281entity_ERG2
282entity_ERG2
283entity_AMF1
284entity_ERG2
285entity_ERG2
286entity_AMF1
287entity_ERG2
288entity_ERG2
289entity_AMF1
290entity_ERG2
291entity_ERG2
292entity_AMF1
293entity_ERG2
294entity_ERG2
295entity_AMF1
296entity_ERG2
297entity_ERG2
298entity_AMF1
299entity_ERG2
300entity_ERG2
301entity_AMF1
302entity_ERG2
303entity_ERG2
304entity_AMF1
305entity_ERG2
306entity_ERG2
307entity_AMF1
308entity_ERG2
309entity_ERG2
310entity_AMF1
311entity_ERG2
312entity_ERG2
313entity_AMF1
314entity_ERG2
315entity_ERG2
316entity_AMF1
317entity_ERG2
318entity_ERG2
319entity_AMF1
320entity_ERG2
321entity_ERG2
322entity_AMF1
323entity_ERG2
324entity_ERG2
325entity_AMF1
326entity_ERG2
327entity_ERG2
328entity_AMF1
329entity_ERG2
330entity_ERG2
331entity_AMF1
332entity_ERG2
333entity_ERG2
334entity_AMF1
335entity_ERG2
336entity_ERG2
337entity_AMF1
338entity_ERG2
339entity_ERG2
340entity_AMF1
341entity_ERG2
342entity_ERG2
343entity_AMF1
344entity_ERG2
345entity_ERG2
346entity_AMF1
347entity_ERG2
348entity_ERG2
349entity_AMF1
350entity_ERG2
351entity_ERG2
352entity_AMF1
353entity_ERG2
354entity_ERG2
355entity_AMF1
356entity_ERG2
357entity_ERG2
358entity_AMF1
359entity_ERG2
360entity_ERG2
361entity_AMF1
362entity_ERG2
363entity_ERG2
364entity_AMF1
365entity_ERG2
366entity_ERG2
367entity_AMF1
368entity_ERG2
369entity_ERG2
370entity_AMF1
371entity_ERG2
372entity_ERG2
373entity_AMF1
374entity_ERG2
375entity_ERG2

Entities:

Entity 1, entity_AMF - C47 H73 N O17 - 923.488 Da.

1   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
2   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
3   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
4   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
5   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
6   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
7   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
8   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
9   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
10   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
11   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
12   AMFAMFAMFAMFAMFAMFAMFAMFAMFAMF
13   AMFAMFAMFAMFAMF

Entity 2, entity_ERG - C28 H44 O - 396.648 Da.

1   ERGERGERGERGERGERGERGERGERGERG
2   ERGERGERGERGERGERGERGERGERGERG
3   ERGERGERGERGERGERGERGERGERGERG
4   ERGERGERGERGERGERGERGERGERGERG
5   ERGERGERGERGERGERGERGERGERGERG
6   ERGERGERGERGERGERGERGERGERGERG
7   ERGERGERGERGERGERGERGERGERGERG
8   ERGERGERGERGERGERGERGERGERGERG
9   ERGERGERGERGERGERGERGERGERGERG
10   ERGERGERGERGERGERGERGERGERGERG
11   ERGERGERGERGERGERGERGERGERGERG
12   ERGERGERGERGERGERGERGERGERGERG
13   ERGERGERGERGERGERGERGERGERGERG
14   ERGERGERGERGERGERGERGERGERGERG
15   ERGERGERGERGERGERGERGERGERGERG
16   ERGERGERGERGERGERGERGERGERGERG
17   ERGERGERGERGERGERGERGERGERGERG
18   ERGERGERGERGERGERGERGERGERGERG
19   ERGERGERGERGERGERGERGERGERGERG
20   ERGERGERGERGERGERGERGERGERGERG
21   ERGERGERGERGERGERGERGERGERGERG
22   ERGERGERGERGERGERGERGERGERGERG
23   ERGERGERGERGERGERGERGERGERGERG
24   ERGERGERGERGERGERGERGERGERGERG
25   ERGERGERGERGERGERGERGERGERGERG

Samples:

13C-AmB:13C-Erg: Amphotericin B, [U-100% 13C], 54%; Ergosterol, [U-100% 13C], 46%; 1x PBS 100%

13C-AmB:C6F-Erg: Amphotericin B, [U-100% 13C], 54%; C6F-Ergosterol 46%; 1x PBS 100%

AmB:Erg_Complex: pH: 7; temperature: 273.15 K

Experiments:

NameSampleSample stateSample conditions
2D 13C-13C PAR 16.8ms13C-AmB:13C-ErgsolidAmB:Erg_Complex
2D 13C-13C PAR 12.6 ms13C-AmB:13C-ErgsolidAmB:Erg_Complex
2D 13C-13C PAR 8.4 ms13C-AmB:13C-ErgsolidAmB:Erg_Complex
2D 13C-13C SPC5 q9013C-AmB:13C-ErgsolidAmB:Erg_Complex
2D 13C-13C DARR 50 ms13C-AmB:C6F-ErgsolidAmB:Erg_Complex
1D HF13C-AmB:C6F-ErgsolidAmB:Erg_Complex
1D Broadband 13C{19F} REDOR 3.84 ms13C-AmB:C6F-ErgsolidAmB:Erg_Complex
1D FS 13C{19F} REDOR13C-AmB:C6F-ErgsolidAmB:Erg_Complex
2D 13C-13C CORD 500 ms13C-AmB:C6F-ErgsolidAmB:Erg_Complex
2D 13C-13C CORD 100 ms13C-AmB:C6F-ErgsolidAmB:Erg_Complex

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRFAM-SPARKY, Lee, Tonelli, Markley - data analysis

VNMRJ v3, Agilent - collection, processing

SpinSight, Agilent - collection

XPLOR-NIH v3.0, Schwieters, Kuszewski, Tjandra and Clore - structure solution

SIMPSON, Bak, Rasmussen, Nielsen - processing

NMR spectrometers:

  • Varian VNMRS 750 MHz
  • Varian InfinityPlus 600 MHz
  • Bruker Avance 900 MHz