BMRB: 34846

Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Cyclosporin A in apolar solvents

Authors

Ruedisser, S.H., Matabaro, E., Sonderegger, L., Guentert, P., Kuenzler, M., Gossert, A.D.

Assembly

CYCLOSPORIN A

Entity

1. CYCLOSPORIN A (polymer, Thiol state: not present), 11 monomers, 1220.624 Da Detail

XXXXVXAXXX X

Formula weight

1220.624 Da

Source organism

Tolypocladium inflatum

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 102 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	BMT	HA	H	5.532	0.000	1
2	1	1	BMT	HB	H	3.838	0.000	1
3	1	1	BMT	HD11	H	0.758	0.000	1
4	1	1	BMT	HD12	H	0.758	0.000	1
5	1	1	BMT	HD13	H	0.758	0.000	1
6	1	1	BMT	HD22	H	2.456	0.000	2
7	1	1	BMT	HD23	H	1.685	0.000	2
8	1	1	BMT	HE	H	5.391	0.000	1
9	1	1	BMT	HH1	H	1.666	0.000	1
10	1	1	BMT	HH2	H	1.666	0.000	1
11	1	1	BMT	HH3	H	1.666	0.000	1
12	1	1	BMT	HN1	H	3.565	0.000	1
13	1	1	BMT	HN2	H	3.565	0.000	1
14	1	1	BMT	HN3	H	3.565	0.000	1
15	1	1	BMT	HZ	H	5.391	0.000	1
16	1	2	ABA	H	H	8.155	0.000	1
17	1	2	ABA	HA	H	5.074	0.000	1
18	1	2	ABA	HB2	H	1.748	0.000	2
19	1	2	ABA	HB3	H	1.745	0.000	2
20	1	2	ABA	HG3	H	0.909	0.000	1
21	1	3	SAR	HA2	H	4.756	0.000	2
22	1	3	SAR	HA3	H	3.223	0.000	2
23	1	3	SAR	HN1	H	3.444	0.000	1
24	1	3	SAR	HN2	H	3.444	0.000	1
25	1	3	SAR	HN3	H	3.444	0.000	1
26	1	4	MLE	HA	H	5.401	0.000	1
27	1	4	MLE	HB2	H	2.047	0.000	2
28	1	4	MLE	HB3	H	1.671	0.000	2
29	1	4	MLE	HD11	H	0.903	0.000	2
30	1	4	MLE	HD12	H	0.903	0.000	2
31	1	4	MLE	HD13	H	0.903	0.000	2
32	1	4	MLE	HD21	H	0.989	0.000	2
33	1	4	MLE	HD22	H	0.989	0.000	2
34	1	4	MLE	HD23	H	0.989	0.000	2
35	1	4	MLE	HG	H	1.453	0.000	1
36	1	4	MLE	HN1	H	3.147	0.000	1
37	1	4	MLE	HN2	H	3.147	0.000	1
38	1	4	MLE	HN3	H	3.147	0.000	1
39	1	5	VAL	H	H	7.548	0.000	1
40	1	5	VAL	HA	H	4.692	0.000	1
41	1	5	VAL	HB	H	2.485	0.000	1
42	1	5	VAL	HG11	H	1.110	0.000	2
43	1	5	VAL	HG12	H	1.110	0.000	2
44	1	5	VAL	HG13	H	1.110	0.000	2
45	1	5	VAL	HG21	H	0.920	0.000	2
46	1	5	VAL	HG22	H	0.920	0.000	2
47	1	5	VAL	HG23	H	0.920	0.000	2
48	1	6	MLE	HA	H	5.028	0.000	1
49	1	6	MLE	HB2	H	1.391	0.000	2
50	1	6	MLE	HB3	H	2.132	0.000	2
51	1	6	MLE	HD11	H	0.997	0.000	2
52	1	6	MLE	HD12	H	0.997	0.000	2
53	1	6	MLE	HD13	H	0.997	0.000	2
54	1	6	MLE	HD21	H	0.859	0.000	2
55	1	6	MLE	HD22	H	0.859	0.000	2
56	1	6	MLE	HD23	H	0.859	0.000	2
57	1	6	MLE	HG	H	1.849	0.000	1
58	1	6	MLE	HN1	H	3.310	0.000	1
59	1	6	MLE	HN2	H	3.310	0.000	1
60	1	6	MLE	HN3	H	3.310	0.000	1
61	1	7	ALA	H	H	7.821	0.000	1
62	1	7	ALA	HA	H	4.575	0.000	1
63	1	7	ALA	HB1	H	1.393	0.000	1
64	1	7	ALA	HB2	H	1.393	0.000	1
65	1	7	ALA	HB3	H	1.393	0.000	1
66	1	8	DAL	H	H	7.270	0.000	1
67	1	8	DAL	HA	H	4.871	0.000	1
68	1	8	DAL	HB3	H	1.283	0.000	1
69	1	9	MLE	HA	H	5.740	0.000	1
70	1	9	MLE	HB2	H	2.214	0.000	2
71	1	9	MLE	HB3	H	1.236	0.000	2
72	1	9	MLE	HD11	H	1.057	0.000	2
73	1	9	MLE	HD12	H	1.057	0.000	2
74	1	9	MLE	HD13	H	1.057	0.000	2
75	1	9	MLE	HD21	H	0.908	0.000	2
76	1	9	MLE	HD22	H	0.908	0.000	2
77	1	9	MLE	HD23	H	0.908	0.000	2
78	1	9	MLE	HG	H	1.348	0.000	1
79	1	9	MLE	HN1	H	3.160	0.000	1
80	1	9	MLE	HN2	H	3.160	0.000	1
81	1	9	MLE	HN3	H	3.160	0.000	1
82	1	10	MLE	HA	H	5.132	0.000	1
83	1	10	MLE	HB2	H	2.093	0.000	2
84	1	10	MLE	HB3	H	1.328	0.000	2
85	1	10	MLE	HD11	H	1.060	0.000	2
86	1	10	MLE	HD12	H	1.060	0.000	2
87	1	10	MLE	HD13	H	1.060	0.000	2
88	1	10	MLE	HG	H	1.517	0.000	1
89	1	10	MLE	HN1	H	2.731	0.000	1
90	1	10	MLE	HN2	H	2.731	0.000	1
91	1	10	MLE	HN3	H	2.731	0.000	1
92	1	11	MVA	HA	H	5.140	0.000	1
93	1	11	MVA	HB	H	2.188	0.000	1
94	1	11	MVA	HG11	H	1.051	0.000	2
95	1	11	MVA	HG12	H	1.051	0.000	2
96	1	11	MVA	HG13	H	1.051	0.000	2
97	1	11	MVA	HG21	H	0.890	0.000	2
98	1	11	MVA	HG22	H	0.890	0.000	2
99	1	11	MVA	HG23	H	0.890	0.000	2
100	1	11	MVA	HN1	H	2.748	0.000	1
101	1	11	MVA	HN2	H	2.748	0.000	1
102	1	11	MVA	HN3	H	2.748	0.000	1

Release date

2023-11-14

Citation

Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability
Ruedisser, S.H., Matabaro, E., Sonderegger, L., Guentert, P., Kuenzler, M., Gossert, A.D.
J. Am. Chem. Soc. (2023), 145, 27601-27615, PubMed 38062770 , DOI 10.1021/jacs.3c09367 , Abstract

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail