BMRB: 34850

Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation.

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), 12 monomers, 1336.745 Da Detail

WXIXXXXXXV XX

Formula weight

1336.745 Da

Source organism

Omphalotus olearius

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 93 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	TRP	HA	H	5.229	0.000	1
2	1	1	TRP	HB2	H	3.255	0.000	2
3	1	1	TRP	HB3	H	3.114	0.000	2
4	1	1	TRP	HD1	H	7.141	0.000	1
5	1	1	TRP	HE1	H	10.328	0.000	1
6	1	1	TRP	HE3	H	7.662	0.000	1
7	1	1	TRP	HZ2	H	7.351	0.000	1
8	1	1	TRP	HZ3	H	7.052	0.000	1
9	1	1	TRP	HH2	H	7.119	0.000	1
10	1	2	MVA	HA	H	4.096	0.000	1
11	1	2	MVA	HB	H	2.125	0.000	1
12	1	2	MVA	HG11	H	0.714	0.000	2
13	1	2	MVA	HG12	H	0.714	0.000	2
14	1	2	MVA	HG13	H	0.714	0.000	2
15	1	2	MVA	HG21	H	0.387	0.000	2
16	1	2	MVA	HG22	H	0.387	0.000	2
17	1	2	MVA	HG23	H	0.387	0.000	2
18	1	2	MVA	HN1	H	2.837	0.000	1
19	1	2	MVA	HN2	H	2.837	0.000	1
20	1	2	MVA	HN3	H	2.837	0.000	1
21	1	3	ILE	HA	H	4.653	0.000	1
22	1	3	ILE	HB	H	2.066	0.000	1
23	1	3	ILE	HG12	H	1.481	0.000	2
24	1	3	ILE	HG21	H	0.863	0.000	1
25	1	3	ILE	HG22	H	0.863	0.000	1
26	1	3	ILE	HG23	H	0.863	0.000	1
27	1	3	ILE	HD11	H	0.816	0.000	1
28	1	3	ILE	HD12	H	0.816	0.000	1
29	1	3	ILE	HD13	H	0.816	0.000	1
30	1	4	MVA	HA	H	5.178	0.000	1
31	1	4	MVA	HB	H	2.305	0.000	1
32	1	4	MVA	HG11	H	0.755	0.000	2
33	1	4	MVA	HG12	H	0.755	0.000	2
34	1	4	MVA	HG13	H	0.755	0.000	2
35	1	4	MVA	HG21	H	0.904	0.000	2
36	1	4	MVA	HG22	H	0.904	0.000	2
37	1	4	MVA	HG23	H	0.904	0.000	2
38	1	4	MVA	HN1	H	3.098	0.000	1
39	1	4	MVA	HN2	H	3.098	0.000	1
40	1	4	MVA	HN3	H	3.098	0.000	1
41	1	5	MVA	HA	H	5.166	0.000	1
42	1	5	MVA	HB	H	2.225	0.000	1
43	1	5	MVA	HN1	H	2.896	0.000	1
44	1	5	MVA	HN2	H	2.896	0.000	1
45	1	5	MVA	HN3	H	2.896	0.000	1
46	1	6	SAR	HA2	H	4.827	0.000	2
47	1	6	SAR	HA3	H	3.692	0.000	2
48	1	6	SAR	HN1	H	3.055	0.000	1
49	1	6	SAR	HN2	H	3.055	0.000	1
50	1	6	SAR	HN3	H	3.055	0.000	1
51	1	7	MVA	HA	H	5.067	0.000	1
52	1	7	MVA	HB	H	2.324	0.000	1
53	1	7	MVA	HG11	H	0.808	0.000	2
54	1	7	MVA	HG12	H	0.808	0.000	2
55	1	7	MVA	HG13	H	0.808	0.000	2
56	1	7	MVA	HG21	H	0.910	0.000	2
57	1	7	MVA	HG22	H	0.910	0.000	2
58	1	7	MVA	HG23	H	0.910	0.000	2
59	1	7	MVA	HN1	H	2.899	0.000	1
60	1	7	MVA	HN2	H	2.899	0.000	1
61	1	7	MVA	HN3	H	2.899	0.000	1
62	1	8	IML	HA	H	5.104	0.000	1
63	1	8	IML	HB	H	2.127	0.000	1
64	1	8	IML	HD12	H	0.866	0.000	1
65	1	8	IML	HG12	H	1.285	0.000	2
66	1	8	IML	HG22	H	0.917	0.000	1
67	1	8	IML	HN1	H	2.778	0.000	1
68	1	8	IML	HN2	H	2.778	0.000	1
69	1	8	IML	HN3	H	2.778	0.000	1
70	1	9	SAR	HA2	H	3.515	0.000	2
71	1	9	SAR	HA3	H	4.645	0.000	2
72	1	9	SAR	HN1	H	3.001	0.000	1
73	1	9	SAR	HN2	H	3.001	0.000	1
74	1	9	SAR	HN3	H	3.001	0.000	1
75	1	10	VAL	HA	H	4.639	0.000	1
76	1	10	VAL	HB	H	1.983	0.000	1
77	1	10	VAL	HG11	H	0.980	0.000	2
78	1	10	VAL	HG12	H	0.980	0.000	2
79	1	10	VAL	HG13	H	0.980	0.000	2
80	1	10	VAL	HG21	H	0.907	0.000	2
81	1	10	VAL	HG22	H	0.907	0.000	2
82	1	10	VAL	HG23	H	0.907	0.000	2
83	1	11	IML	HA	H	5.168	0.000	1
84	1	11	IML	HB	H	2.073	0.000	1
85	1	11	IML	HG12	H	2.073	0.000	2
86	1	11	IML	HN1	H	3.107	0.000	1
87	1	11	IML	HN2	H	3.107	0.000	1
88	1	11	IML	HN3	H	3.107	0.000	1
89	1	12	SAR	HA2	H	3.528	0.000	2
90	1	12	SAR	HA3	H	4.452	0.000	2
91	1	12	SAR	HN1	H	2.846	0.000	1
92	1	12	SAR	HN2	H	2.846	0.000	1
93	1	12	SAR	HN3	H	2.846	0.000	1

Release date

2023-12-11

Citation

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

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail