BMRB: 30889

Solution NMR Structure of PawS-Derived Peptide PDP-24

Authors

Payne, C.D., Rosengren, K.J.

Assembly

PawS-Derived Peptide PDP-24

Entity

1. PawS-Derived Peptide PDP-24 (polymer, Thiol state: all disulfide bound), 27 monomers, 3036.399 Da Detail

GFCWQHTCLP SGCADFPWPV GHQCFPD

Formula weight

3036.399 Da

Entity Connection

disulfide 2, covalent 1 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS8:SG
2	disulfide	sing	1:CYS13:SG	1:CYS24:SG
3	covalent	sing	1:GLY1:SG	1:ASP27:SG

Source organism

Zinnia haageana

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 169, ¹³C: 60, ¹⁵N: 22 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	GLY	H	H	7.649	0.000
2	1	1	GLY	HA2	H	3.610	0.000
3	1	1	GLY	HA3	H	4.300	0.000
4	1	1	GLY	CA	C	44.707	0.000
5	1	1	GLY	N	N	106.645	0.000
6	1	2	PHE	H	H	7.979	0.000
7	1	2	PHE	HA	H	4.547	0.000
8	1	2	PHE	HB2	H	2.470	0.000
9	1	2	PHE	HB3	H	2.328	0.000
10	1	2	PHE	HD1	H	6.662	0.000
11	1	2	PHE	HD2	H	6.662	0.000
12	1	2	PHE	HE1	H	6.878	0.000
13	1	2	PHE	HE2	H	6.878	0.000
14	1	2	PHE	HZ	H	6.911	0.004
15	1	2	PHE	CA	C	57.681	0.000
16	1	2	PHE	CB	C	41.260	0.000
17	1	2	PHE	N	N	117.904	0.000
18	1	3	CYS	H	H	7.937	0.000
19	1	3	CYS	HA	H	5.329	0.000
20	1	3	CYS	HB2	H	2.840	0.000
21	1	3	CYS	HB3	H	2.646	0.000
22	1	3	CYS	CA	C	55.473	0.000
23	1	3	CYS	CB	C	39.279	0.000
24	1	3	CYS	N	N	122.168	0.000
25	1	4	TRP	H	H	8.752	0.000
26	1	4	TRP	HA	H	4.563	0.000
27	1	4	TRP	HB2	H	3.066	0.000
28	1	4	TRP	HB3	H	3.066	0.000
29	1	4	TRP	HD1	H	7.176	0.000
30	1	4	TRP	HE1	H	10.052	0.001
31	1	4	TRP	HE3	H	7.600	0.001
32	1	4	TRP	HZ2	H	7.409	0.000
33	1	4	TRP	HZ3	H	7.068	0.000
34	1	4	TRP	HH2	H	7.147	0.004
35	1	4	TRP	CA	C	56.611	0.000
36	1	4	TRP	CB	C	31.592	0.000
37	1	4	TRP	N	N	123.249	0.000
38	1	5	GLN	H	H	8.469	0.000
39	1	5	GLN	HA	H	3.349	0.000
40	1	5	GLN	HB2	H	1.797	0.000
41	1	5	GLN	HB3	H	1.721	0.000
42	1	5	GLN	HG2	H	1.527	0.000
43	1	5	GLN	HG3	H	1.527	0.000
44	1	5	GLN	CA	C	57.154	0.000
45	1	5	GLN	CB	C	26.082	0.000
46	1	5	GLN	CG	C	33.141	0.000
47	1	5	GLN	N	N	122.423	0.000
48	1	6	HIS	H	H	8.194	0.001
49	1	6	HIS	HA	H	4.379	0.000
50	1	6	HIS	HB2	H	3.436	0.000
51	1	6	HIS	HB3	H	3.290	0.000
52	1	6	HIS	HD2	H	7.165	0.000
53	1	6	HIS	HE1	H	8.512	0.007
54	1	6	HIS	CA	C	56.124	0.000
55	1	6	HIS	CB	C	27.472	0.000
56	1	6	HIS	N	N	112.638	0.000
57	1	7	THR	H	H	8.000	0.000
58	1	7	THR	HA	H	4.477	0.000
59	1	7	THR	HB	H	4.043	0.000
60	1	7	THR	HG21	H	1.150	0.000
61	1	7	THR	HG22	H	1.150	0.000
62	1	7	THR	HG23	H	1.150	0.000
63	1	7	THR	CA	C	62.518	0.000
64	1	7	THR	CB	C	70.249	0.000
65	1	7	THR	N	N	116.745	0.000
66	1	8	CYS	H	H	8.548	0.000
67	1	8	CYS	HA	H	5.348	0.000
68	1	8	CYS	HB2	H	2.849	0.000
69	1	8	CYS	HB3	H	2.849	0.000
70	1	8	CYS	CA	C	55.693	0.000
71	1	8	CYS	CB	C	46.797	0.000
72	1	8	CYS	N	N	123.111	0.000
73	1	9	LEU	H	H	8.990	0.002
74	1	9	LEU	HA	H	4.782	0.000
75	1	9	LEU	HB2	H	1.653	0.000
76	1	9	LEU	HB3	H	1.653	0.000
77	1	9	LEU	HG	H	1.488	0.000
78	1	9	LEU	HD11	H	0.946	0.002
79	1	9	LEU	HD12	H	0.946	0.002
80	1	9	LEU	HD13	H	0.946	0.002
81	1	9	LEU	HD21	H	0.883	0.003
82	1	9	LEU	HD22	H	0.883	0.003
83	1	9	LEU	HD23	H	0.883	0.003
84	1	9	LEU	CA	C	51.866	0.000
85	1	9	LEU	CB	C	42.881	0.000
86	1	9	LEU	N	N	124.113	0.000
87	1	10	PRO	HA	H	4.521	0.000
88	1	10	PRO	HB2	H	2.283	0.002
89	1	10	PRO	HB3	H	2.097	0.000
90	1	10	PRO	HG2	H	2.035	0.000
91	1	10	PRO	HG3	H	1.978	0.000
92	1	10	PRO	HD2	H	3.783	0.000
93	1	10	PRO	HD3	H	3.688	0.000
94	1	10	PRO	CA	C	62.878	0.000
95	1	10	PRO	CB	C	32.309	0.000
96	1	10	PRO	CD	C	50.471	0.000
97	1	11	SER	H	H	7.737	0.000
98	1	11	SER	HA	H	4.405	0.000
99	1	11	SER	HB2	H	3.885	0.004
100	1	11	SER	HB3	H	3.804	0.000
101	1	11	SER	CA	C	58.341	0.000
102	1	11	SER	CB	C	63.930	0.000
103	1	11	SER	N	N	109.828	0.000
104	1	12	GLY	H	H	7.708	0.000
105	1	12	GLY	HA2	H	3.862	0.005
106	1	12	GLY	HA3	H	4.472	0.000
107	1	12	GLY	CA	C	44.561	0.000
108	1	12	GLY	N	N	108.610	0.000
109	1	13	CYS	H	H	8.331	0.000
110	1	13	CYS	HA	H	5.489	0.000
111	1	13	CYS	HB2	H	3.081	0.007
112	1	13	CYS	HB3	H	2.371	0.000
113	1	13	CYS	CA	C	55.596	0.000
114	1	13	CYS	CB	C	49.138	0.000
115	1	13	CYS	N	N	117.216	0.000
116	1	14	ALA	H	H	8.826	0.001
117	1	14	ALA	HA	H	4.340	0.003
118	1	14	ALA	HB1	H	0.893	0.003
119	1	14	ALA	HB2	H	0.893	0.003
120	1	14	ALA	HB3	H	0.893	0.003
121	1	14	ALA	CA	C	51.241	0.000
122	1	14	ALA	CB	C	22.032	0.000
123	1	14	ALA	N	N	122.423	0.000
124	1	15	ASP	H	H	8.071	0.002
125	1	15	ASP	HA	H	4.808	0.000
126	1	15	ASP	HB2	H	2.665	0.000
127	1	15	ASP	HB3	H	2.548	0.000
128	1	15	ASP	CA	C	52.806	0.000
129	1	15	ASP	CB	C	39.720	0.000
130	1	15	ASP	N	N	117.865	0.000
131	1	16	PHE	H	H	7.849	0.000
132	1	16	PHE	HA	H	4.587	0.000
133	1	16	PHE	HB2	H	3.074	0.000
134	1	16	PHE	HB3	H	3.008	0.000
135	1	16	PHE	HD1	H	7.269	0.000
136	1	16	PHE	HD2	H	7.269	0.000
137	1	16	PHE	HE1	H	7.098	0.001
138	1	16	PHE	HE2	H	7.098	0.001
139	1	16	PHE	HZ	H	6.955	0.000
140	1	16	PHE	CA	C	56.506	0.000
141	1	16	PHE	CB	C	38.320	0.000
142	1	16	PHE	N	N	123.131	0.000
143	1	17	PRO	HA	H	4.463	0.000
144	1	17	PRO	HB2	H	2.508	0.000
145	1	17	PRO	HB3	H	1.960	0.004
146	1	17	PRO	HG2	H	2.158	0.000
147	1	17	PRO	HG3	H	2.086	0.004
148	1	17	PRO	HD2	H	3.928	0.000
149	1	17	PRO	HD3	H	3.720	0.000
150	1	17	PRO	CA	C	62.173	0.000
151	1	17	PRO	CB	C	32.180	0.000
152	1	17	PRO	CG	C	27.794	0.000
153	1	17	PRO	CD	C	50.368	0.000
154	1	18	TRP	H	H	8.766	0.002
155	1	18	TRP	HA	H	4.304	0.000
156	1	18	TRP	HB2	H	3.358	0.000
157	1	18	TRP	HB3	H	3.198	0.000
158	1	18	TRP	HD1	H	7.314	0.000
159	1	18	TRP	HE1	H	10.270	0.000
160	1	18	TRP	HE3	H	7.463	0.000
161	1	18	TRP	HZ2	H	7.508	0.000
162	1	18	TRP	HZ3	H	7.134	0.000
163	1	18	TRP	HH2	H	7.239	0.002
164	1	18	TRP	CA	C	57.358	0.000
165	1	18	TRP	CB	C	29.109	0.000
166	1	18	TRP	N	N	126.000	0.000
167	1	19	PRO	HA	H	3.327	0.000
168	1	19	PRO	HB2	H	1.619	0.000
169	1	19	PRO	HB3	H	0.197	0.001
170	1	19	PRO	HG2	H	1.425	0.000
171	1	19	PRO	HG3	H	1.217	0.000
172	1	19	PRO	HD2	H	3.254	0.004
173	1	19	PRO	HD3	H	3.185	0.000
174	1	19	PRO	CA	C	63.127	0.000
175	1	19	PRO	CB	C	32.263	0.000
176	1	19	PRO	CG	C	23.794	0.000
177	1	19	PRO	CD	C	49.320	0.000
178	1	20	VAL	H	H	8.306	0.000
179	1	20	VAL	HA	H	3.500	0.000
180	1	20	VAL	HB	H	2.000	0.000
181	1	20	VAL	HG11	H	0.738	0.000
182	1	20	VAL	HG12	H	0.738	0.000
183	1	20	VAL	HG13	H	0.738	0.000
184	1	20	VAL	HG21	H	0.699	0.000
185	1	20	VAL	HG22	H	0.699	0.000
186	1	20	VAL	HG23	H	0.699	0.000
187	1	20	VAL	CA	C	65.925	0.000
188	1	20	VAL	CB	C	27.072	0.000
189	1	20	VAL	N	N	127.493	0.000
190	1	21	GLY	H	H	6.692	0.000
191	1	21	GLY	HA2	H	3.861	0.000
192	1	21	GLY	HA3	H	3.915	0.000
193	1	21	GLY	CA	C	45.806	0.000
194	1	21	GLY	N	N	105.082	0.000
195	1	22	HIS	H	H	8.442	0.000
196	1	22	HIS	HA	H	5.144	0.000
197	1	22	HIS	HB2	H	3.160	0.000
198	1	22	HIS	HB3	H	3.160	0.000
199	1	22	HIS	HD2	H	7.200	0.002
200	1	22	HIS	HE1	H	8.502	0.000
201	1	22	HIS	CA	C	56.413	0.000
202	1	22	HIS	CB	C	28.421	0.000
203	1	22	HIS	N	N	121.146	0.000
204	1	23	GLN	H	H	8.623	0.000
205	1	23	GLN	HA	H	4.450	0.000
206	1	23	GLN	HB2	H	1.686	0.000
207	1	23	GLN	HB3	H	1.527	0.000
208	1	23	GLN	HG2	H	2.139	0.000
209	1	23	GLN	HG3	H	1.867	0.000
210	1	23	GLN	HE21	H	7.128	0.000
211	1	23	GLN	HE22	H	6.526	0.000
212	1	23	GLN	CA	C	62.878	0.000
213	1	23	GLN	CB	C	33.102	0.000
214	1	23	GLN	CG	C	32.765	0.000
215	1	23	GLN	N	N	124.939	0.000
216	1	24	CYS	H	H	8.242	0.000
217	1	24	CYS	HA	H	4.938	0.000
218	1	24	CYS	HB2	H	2.783	0.000
219	1	24	CYS	HB3	H	2.783	0.000
220	1	24	CYS	CA	C	55.566	0.000
221	1	24	CYS	CB	C	46.840	0.000
222	1	24	CYS	N	N	117.884	0.000
223	1	25	PHE	H	H	8.554	0.000
224	1	25	PHE	HA	H	5.057	0.000
225	1	25	PHE	HB2	H	3.029	0.000
226	1	25	PHE	HB3	H	2.995	0.000
227	1	25	PHE	HD1	H	7.136	0.000
228	1	25	PHE	HD2	H	7.136	0.000
229	1	25	PHE	HE1	H	6.917	0.000
230	1	25	PHE	HE2	H	6.917	0.000
231	1	25	PHE	HZ	H	6.682	0.012
232	1	25	PHE	CA	C	54.416	0.000
233	1	25	PHE	CB	C	39.389	0.000
234	1	25	PHE	N	N	120.360	0.000
235	1	26	PRO	HA	H	4.415	0.000
236	1	26	PRO	HB2	H	2.013	0.000
237	1	26	PRO	HB3	H	2.013	0.000
238	1	26	PRO	HG2	H	2.352	0.002
239	1	26	PRO	HG3	H	2.352	0.002
240	1	26	PRO	HD2	H	3.900	0.000
241	1	26	PRO	HD3	H	3.574	0.000
242	1	26	PRO	CA	C	64.670	0.000
243	1	26	PRO	CB	C	31.726	0.000
244	1	26	PRO	CG	C	31.957	0.000
245	1	26	PRO	CD	C	50.722	0.000
246	1	27	ASP	H	H	8.731	0.000
247	1	27	ASP	HA	H	5.073	0.000
248	1	27	ASP	HB2	H	3.106	0.000
249	1	27	ASP	HB3	H	2.761	0.000
250	1	27	ASP	CA	C	52.026	0.000
251	1	27	ASP	CB	C	39.197	0.000

Release date

2021-03-21

Citation

Solution NMR and racemic crystallography provide insights into a novel structural class of cyclic plant peptides
Payne, C.D., Vadlamani, G., Hajiaghaalipour, F., Muhammad, T., Fisher, M.F., Andersson, H.S., Goransson, U., Clark, R.J., Bond, C.S., Mylne, J.S., Rosengren, K.J.
RSC. Chem. Biol. (2021), 2, 1682-1691, PubMed 34977583 , DOI 10.1039/d1cb00155h , Abstract

Related entities 1. PawS-Derived Peptide PDP-24, : 1 : 6 entities Detail

Experiments performed 8 experiments Detail