BMRB: 52579

Trp-cage fortified Tc5b-Exenatide chimera (Ex-4-Tc5bQR) at 310K

Authors

Horvath, D.

Assembly

Ex-4-Tc5bQR monomer

Entity

1. Ex-4-Tc5bQR monomer (polymer, Thiol state: all free), 25 monomers, 2782.069 Da Detail

EEEAVRLYIQ WLKQGGPSSG RPPPS

Formula weight

2782.069 Da

Source organism

De novo designed miniprotein

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 149 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	2	GLU	HA	H	4.349488	0
2	1	2	GLU	HG2	H	2.348256	0
3	1	2	GLU	HG3	H	2.348256	0
4	1	3	GLU	H	H	8.836747	0
5	1	3	GLU	HA	H	4.153081	0.001566001
6	1	3	GLU	HB2	H	2.054560	0
7	1	3	GLU	HB3	H	2.054560	0
8	1	3	GLU	HG2	H	2.310556	0
9	1	3	GLU	HG3	H	2.310556	0
10	1	4	ALA	H	H	8.481274	0.0001519452
11	1	4	ALA	HA	H	4.136761	0.001036304
12	1	4	ALA	HB1	H	1.437987	0.002424008
13	1	4	ALA	HB2	H	1.437987	0.002424008
14	1	4	ALA	HB3	H	1.437987	0.002424008
15	1	5	VAL	H	H	7.538383	0
16	1	5	VAL	HA	H	3.928301	0.0004050680
17	1	5	VAL	HB	H	2.177250	0
18	1	5	VAL	HG11	H	1.007407	0
19	1	5	VAL	HG12	H	1.007407	0
20	1	5	VAL	HG13	H	1.007407	0
21	1	5	VAL	HG21	H	1.025667	0
22	1	5	VAL	HG22	H	1.025667	0
23	1	5	VAL	HG23	H	1.025667	0
24	1	6	ARG	H	H	7.926535	0
25	1	6	ARG	HA	H	4.104841	0.0008210827
26	1	6	ARG	HB2	H	1.900767	0
27	1	6	ARG	HB3	H	1.900767	0
28	1	6	ARG	HG2	H	1.570762	0
29	1	6	ARG	HG3	H	1.705882	0
30	1	6	ARG	HD2	H	3.595429	0
31	1	6	ARG	HD3	H	3.627640	0
32	1	7	LEU	H	H	8.289449	0.001207590
33	1	7	LEU	HA	H	4.139834	0.002795171
34	1	7	LEU	HB2	H	1.431693	0
35	1	7	LEU	HB3	H	1.805986	0
36	1	7	LEU	HG	H	1.735196	0
37	1	7	LEU	HD11	H	0.8731880	0
38	1	7	LEU	HD12	H	0.8731880	0
39	1	7	LEU	HD13	H	0.8731880	0
40	1	7	LEU	HD21	H	0.9117184	0
41	1	7	LEU	HD22	H	0.9117184	0
42	1	7	LEU	HD23	H	0.9117184	0
43	1	8	TYR	H	H	8.067951	0.0005408887
44	1	8	TYR	HA	H	4.262688	0.0008150803
45	1	8	TYR	HB2	H	3.168269	0.0004704328
46	1	8	TYR	HB3	H	3.216718	0.0001200016
47	1	8	TYR	HD1	H	7.068339	0
48	1	8	TYR	HD2	H	7.068339	0
49	1	8	TYR	HE1	H	6.841673	0
50	1	8	TYR	HE2	H	6.841673	0
51	1	9	ILE	H	H	8.285935	0.0003771162
52	1	9	ILE	HA	H	3.776897	0.0006983612
53	1	9	ILE	HB	H	2.010085	0
54	1	9	ILE	HG12	H	1.372586	0
55	1	9	ILE	HG13	H	1.806318	0
56	1	9	ILE	HG21	H	0.9167180	0.005670863
57	1	9	ILE	HG22	H	0.9167180	0.005670863
58	1	9	ILE	HG23	H	0.9167180	0.005670863
59	1	9	ILE	HD11	H	0.8917046	0
60	1	9	ILE	HD12	H	0.8917046	0
61	1	9	ILE	HD13	H	0.8917046	0
62	1	10	GLN	H	H	7.977088	0
63	1	10	GLN	HA	H	4.050077	0.0005492546
64	1	10	GLN	HB2	H	2.142146	0
65	1	10	GLN	HB3	H	2.142146	0
66	1	10	GLN	HG2	H	2.367425	0
67	1	10	GLN	HG3	H	2.415094	0
68	1	10	GLN	HE21	H	6.844607	0
69	1	10	GLN	HE22	H	7.406971	0
70	1	11	TRP	H	H	7.997554	0.003026199
71	1	11	TRP	HA	H	4.340337	0.001530927
72	1	11	TRP	HB2	H	3.224694	0.002415063
73	1	11	TRP	HB3	H	3.546988	0.005718721
74	1	12	LEU	H	H	8.359824	0
75	1	12	LEU	HA	H	3.545348	0.001560414
76	1	12	LEU	HB2	H	1.434605	0
77	1	12	LEU	HB3	H	1.822617	0
78	1	12	LEU	HG	H	1.571092	0
79	1	12	LEU	HD11	H	0.8188138	0
80	1	12	LEU	HD12	H	0.8188138	0
81	1	12	LEU	HD13	H	0.8188138	0
82	1	12	LEU	HD21	H	0.8915439	0
83	1	12	LEU	HD22	H	0.8915439	0
84	1	12	LEU	HD23	H	0.8915439	0
85	1	13	LYS	H	H	8.229777	0
86	1	13	LYS	HA	H	4.054892	0.002035192
87	1	13	LYS	HB2	H	1.906358	0
88	1	13	LYS	HB3	H	1.906358	0
89	1	13	LYS	HG2	H	1.440709	0
90	1	13	LYS	HG3	H	1.440709	0
91	1	13	LYS	HD2	H	1.656114	0
92	1	13	LYS	HD3	H	1.656114	0
93	1	13	LYS	HE2	H	2.956402	0.002719826
94	1	13	LYS	HE3	H	2.956402	0.002719826
95	1	14	GLN	H	H	7.682796	0.0007431835
96	1	14	GLN	HA	H	4.304648	0
97	1	14	GLN	HB2	H	2.089795	0
98	1	14	GLN	HB3	H	2.184590	0
99	1	14	GLN	HG2	H	2.413903	0
100	1	14	GLN	HG3	H	2.510983	0
101	1	14	GLN	HE21	H	6.745823	0
102	1	14	GLN	HE22	H	7.339537	0
103	1	15	GLY	H	H	7.695031	0.001900471
104	1	15	GLY	HA2	H	3.620707	0
105	1	15	GLY	HA3	H	4.099288	0
106	1	16	GLY	H	H	8.016705	0.001561658
107	1	16	GLY	HA2	H	2.024252	0
108	1	16	GLY	HA3	H	3.273614	0
109	1	17	PRO	HA	H	4.531243	0.001991321
110	1	17	PRO	HB2	H	2.023070	0.002097702
111	1	17	PRO	HB3	H	2.429723	0.0004115169
112	1	17	PRO	HG2	H	2.085012	0.002305507
113	1	17	PRO	HG3	H	2.085012	0.002305507
114	1	17	PRO	HD2	H	3.332084	0.001732898
115	1	17	PRO	HD3	H	3.693617	0.002891322
116	1	18	SER	HA	H	4.447899	0
117	1	18	SER	HB2	H	3.909004	0
118	1	18	SER	HB3	H	3.909004	0
119	1	19	SER	HA	H	4.308731	0
120	1	19	SER	HB2	H	3.691954	0.001565720
121	1	19	SER	HB3	H	3.913387	0
122	1	20	GLY	H	H	8.037787	0.0001173253
123	1	20	GLY	HA2	H	3.870267	0
124	1	20	GLY	HA3	H	4.140720	0
125	1	21	ARG	H	H	7.966906	0
126	1	21	ARG	HA	H	4.787083	0.002117907
127	1	21	ARG	HB2	H	1.760890	0
128	1	21	ARG	HB3	H	1.914623	0
129	1	21	ARG	HG2	H	1.675483	0
130	1	21	ARG	HG3	H	1.675483	0
131	1	21	ARG	HD2	H	3.223846	0
132	1	21	ARG	HD3	H	3.223846	0
133	1	22	PRO	HA	H	4.664104	0
134	1	22	PRO	HB2	H	1.994721	0.0004723110
135	1	22	PRO	HB3	H	1.994721	0.0004723110
136	1	22	PRO	HG2	H	1.825091	0.001387997
137	1	22	PRO	HG3	H	2.280469	0
138	1	22	PRO	HD2	H	3.626445	0.0004452991
139	1	22	PRO	HD3	H	3.830168	0.0007712806
140	1	24	PRO	HB2	H	1.968249	0.001290791
141	1	24	PRO	HB3	H	2.220490	0.004943243
142	1	24	PRO	HG2	H	1.879830	0.0006453953
143	1	24	PRO	HG3	H	1.879830	0.0006453953
144	1	24	PRO	HD2	H	3.186836	0.001742877
145	1	24	PRO	HD3	H	3.288990	0.0004769355
146	1	25	SER	H	H	7.674565	0
147	1	25	SER	HA	H	4.178366	0
148	1	25	SER	HB2	H	3.791740	0
149	1	25	SER	HB3	H	3.791740	0

Release date

2024-08-06

Citation

Influence of Trp-Cage on the Function and Stability of GLP-1R Agonist Exenatide Derivatives
Horvath, D., Straner, P., Taricska, N., Fazekas, Z., Menyhard, D.K., Perczel, A.
J. Med. Chem. (2024), 67, 16757-16772, PubMed 39254428 , DOI 10.1021/acs.jmedchem.4c01553 , Abstract

Entries sharing articles BMRB: 18 entries Detail

Experiments performed 2 experiments Detail

Chemical shift validation 3 contents Detail