BMRB: 30998

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching

Authors

Ramelot, T.A., Tejero, R., Montelione, G.T.

Assembly

DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA

Entity

1. DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA (polymer, Thiol state: not present), 8 monomers, 807.0290 × 2 Da

Total weight

1614.058 Da

Max. entity weight

807.029 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 88, ¹³C: 72, ¹⁵N: 8 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	DAL	H1	H	7.57	0.02
2	1	1	DAL	C	C	170.5	0.2
3	1	1	DAL	N	N	116.2	0.2
4	1	1	DAL	CA	C	46.1	0.2
5	1	1	DAL	CB	C	17.5	0.2
6	1	1	DAL	HA	H	4.75	0.02
7	1	1	DAL	HB1	H	1.15	0.02
8	1	2	DPR	CA	C	56.0	0.2
9	1	2	DPR	CB	C	29.6	0.2
10	1	2	DPR	CD	C	47.5	0.2
11	1	2	DPR	CG	C	25.2	0.2
12	1	2	DPR	HA	H	4.65	0.02
13	1	2	DPR	HB2	H	2.08	0.02
14	1	2	DPR	HB3	H	1.80	0.02
15	1	2	DPR	HD2	H	3.61	0.02
16	1	2	DPR	HD3	H	3.43	0.02
17	1	2	DPR	HG2	H	2.16	0.02
18	1	2	DPR	HG3	H	1.79	0.02
19	1	3	MLU	C	C	167.0	0.2
20	1	3	MLU	CA	C	59.2	0.2
21	1	3	MLU	CB	C	36.8	0.2
22	1	3	MLU	CD1	C	23.7	0.2
23	1	3	MLU	CD2	C	22.4	0.2
24	1	3	MLU	CG	C	24.5	0.2
25	1	3	MLU	CN	C	29.7	0.2
26	1	3	MLU	HA	H	4.55	0.02
27	1	3	MLU	HB2	H	1.83	0.02
28	1	3	MLU	HB3	H	1.64	0.02
29	1	3	MLU	HCN1	H	2.66	0.02
30	1	3	MLU	HD11	H	0.91	0.02
31	1	3	MLU	HD21	H	0.89	0.02
32	1	3	MLU	HG	H	1.40	0.02
33	1	4	DVA	H	H	7.63	0.02
34	1	4	DVA	C	C	170.6	0.2
35	1	4	DVA	N	N	114.1	0.2
36	1	4	DVA	CA	C	60.6	0.2
37	1	4	DVA	CB	C	30.4	0.2
38	1	4	DVA	CG1	C	19.7	0.2
39	1	4	DVA	CG2	C	18.9	0.2
40	1	4	DVA	HA	H	4.03	0.02
41	1	4	DVA	HB	H	2.00	0.02
42	1	4	DVA	HG11	H	0.88	0.02
43	1	4	DVA	HG21	H	0.85	0.02
44	1	5	DAL	H	H	7.57	0.02
45	1	5	DAL	C	C	170.5	0.2
46	1	5	DAL	N	N	116.2	0.2
47	1	5	DAL	CA	C	46.1	0.2
48	1	5	DAL	CB	C	17.5	0.2
49	1	5	DAL	HA	H	4.75	0.02
50	1	5	DAL	HB1	H	1.15	0.02
51	1	6	DPR	CA	C	56.0	0.2
52	1	6	DPR	CB	C	29.6	0.2
53	1	6	DPR	CD	C	47.5	0.2
54	1	6	DPR	CG	C	25.2	0.2
55	1	6	DPR	HA	H	4.65	0.02
56	1	6	DPR	HB2	H	2.08	0.02
57	1	6	DPR	HB3	H	1.80	0.02
58	1	6	DPR	HD2	H	3.61	0.02
59	1	6	DPR	HD3	H	3.43	0.02
60	1	6	DPR	HG2	H	2.16	0.02
61	1	6	DPR	HG3	H	1.79	0.02
62	1	7	MLU	C	C	170.0	0.2
63	1	7	MLU	CA	C	59.2	0.2
64	1	7	MLU	CB	C	36.8	0.2
65	1	7	MLU	CD1	C	23.7	0.2
66	1	7	MLU	CD2	C	22.4	0.2
67	1	7	MLU	CG	C	24.5	0.2
68	1	7	MLU	CN	C	29.7	0.2
69	1	7	MLU	HA	H	4.55	0.02
70	1	7	MLU	HB2	H	1.83	0.02
71	1	7	MLU	HB3	H	1.64	0.02
72	1	7	MLU	HCN1	H	2.66	0.02
73	1	7	MLU	HD11	H	0.91	0.02
74	1	7	MLU	HD21	H	0.89	0.02
75	1	7	MLU	HG	H	1.407	0.02
76	1	8	DVA	H	H	7.63	0.02
77	1	8	DVA	C	C	171.0	0.2
78	1	8	DVA	N	N	114.1	0.2
79	1	8	DVA	CA	C	60.6	0.2
80	1	8	DVA	CB	C	30.4	0.2
81	1	8	DVA	CG1	C	19.7	0.2
82	1	8	DVA	CG2	C	18.9	0.2
83	1	8	DVA	HA	H	4.03	0.02
84	1	8	DVA	HB	H	2.00	0.02
85	1	8	DVA	HG11	H	0.88	0.02
86	1	8	DVA	HG21	H	0.85	0.02
87	1	1	DAL	H1	H	7.36	0.02
88	1	1	DAL	N	N	114.1	0.2
89	1	1	DAL	CA	C	47.6	0.2
90	1	1	DAL	CB	C	17.0	0.2
91	1	1	DAL	HA	H	4.60	0.02
92	1	1	DAL	HB1	H	1.17	0.02
93	1	2	DPR	CA	C	56.5	0.2
94	1	2	DPR	CB	C	29.2	0.2
95	1	2	DPR	CD	C	47.3	0.2
96	1	2	DPR	CG	C	25.3	0.2
97	1	2	DPR	HA	H	4.82	0.02
98	1	2	DPR	HB2	H	2.06	0.02
99	1	2	DPR	HB3	H	1.73	0.02
100	1	2	DPR	HD2	H	3.59	0.02
101	1	2	DPR	HD3	H	3.45	0.02
102	1	2	DPR	HG2	H	2.13	0.02
103	1	2	DPR	HG3	H	1.89	0.02
104	1	3	MLU	C	C	169.8	0.2
105	1	3	MLU	CA	C	59.0	0.2
106	1	3	MLU	CB	C	36.3	0.2
107	1	3	MLU	CD1	C	24.0	0.2
108	1	3	MLU	CD2	C	22.5	0.2
109	1	3	MLU	CG	C	24.4	0.2
110	1	3	MLU	CN	C	29.3	0.2
111	1	3	MLU	HA	H	4.70	0.02
112	1	3	MLU	HB2	H	1.81	0.02
113	1	3	MLU	HB3	H	1.63	0.02
114	1	3	MLU	HCN1	H	2.60	0.02
115	1	3	MLU	HD11	H	0.91	0.02
116	1	3	MLU	HD21	H	0.89	0.02
117	1	3	MLU	HG	H	1.32	0.02
118	1	4	DVA	H	H	8.43	0.02
119	1	4	DVA	N	N	115.6	0.2
120	1	4	DVA	CA	C	61.0	0.2
121	1	4	DVA	CB	C	30.6	0.2
122	1	4	DVA	CG1	C	19.6	0.2
123	1	4	DVA	CG2	C	19.2	0.2
124	1	4	DVA	HA	H	4.01	0.02
125	1	4	DVA	HB	H	2.03	0.02
126	1	4	DVA	HG11	H	0.85	0.02
127	1	4	DVA	HG21	H	0.86	0.02
128	1	5	DAL	H	H	7.35	0.02
129	1	5	DAL	N	N	117.3	0.2
130	1	5	DAL	CA	C	46.1	0.2
131	1	5	DAL	CB	C	18.2	0.2
132	1	5	DAL	HA	H	4.76	0.02
133	1	5	DAL	HB1	H	1.13	0.02
134	1	6	DPR	CA	C	57.6	0.2
135	1	6	DPR	CB	C	29.12	0.2
136	1	6	DPR	CD	C	48.1	0.2
137	1	6	DPR	CG	C	25.3	0.2
138	1	6	DPR	HA	H	4.61	0.02
139	1	6	DPR	HB2	H	2.22	0.02
140	1	6	DPR	HB3	H	1.76	0.02
141	1	6	DPR	HD2	H	3.67	0.02
142	1	6	DPR	HD3	H	3.67	0.02
143	1	6	DPR	HG2	H	2.06	0.02
144	1	6	DPR	HG3	H	1.89	0.02
145	1	7	MLU	CA	C	68.4	0.2
146	1	7	MLU	CB	C	38.3	0.2
147	1	7	MLU	CD1	C	23.5	0.2
148	1	7	MLU	CD2	C	22.1	0.2
149	1	7	MLU	CG	C	25.3	0.2
150	1	7	MLU	CN	C	40.9	0.2
151	1	7	MLU	HA	H	3.70	0.02
152	1	7	MLU	HB2	H	2.22	0.02
153	1	7	MLU	HB3	H	1.66	0.02
154	1	7	MLU	HCN1	H	3.22	0.02
155	1	7	MLU	HD11	H	0.87	0.02
156	1	7	MLU	HD21	H	0.88	0.02
157	1	7	MLU	HG	H	1.42	0.02
158	1	8	DVA	H	H	7.96	0.02
159	1	8	DVA	C	C	170.8	0.2
160	1	8	DVA	N	N	112.3	0.2
161	1	8	DVA	CA	C	60.2	0.2
162	1	8	DVA	CB	C	31.3	0.2
163	1	8	DVA	CG1	C	19.5	0.2
164	1	8	DVA	CG2	C	18.4	0.2
165	1	8	DVA	HA	H	4.01	0.02
166	1	8	DVA	HB	H	1.84	0.02
167	1	8	DVA	HG11	H	0.84	0.02
168	1	8	DVA	HG21	H	0.77	0.02

Release date

2022-04-17

Citation

Accurate de novo design of membrane-traversing macrocycles
Bhardwaj, G., O'Connor, J., Rettie, S., Huang, Y.H., Ramelot, T.A., Mulligan, V.K., Alpkilic, G.G., Palmer, J., Bera, A.K., Bick, M., Di Piazza, M., Li, X., Hosseinzadeh, P., Craven, T.W., Tejero, R., Lauko, A., Choi, R., Glynn, C., Dong, L.L., Griffin, R., van Voorhis, W., Rodriguez, J., Stewart, L., Montelione, G.T., Craik, D., Baker, D.
Cell (2022), 185, 3520-3532, PubMed 36041435 , DOI 10.1016/j.cell.2022.07.019 , Abstract

Experiments performed 9 experiments Detail

Chemical shift validation 3 contents Detail