BMRB: 34943

Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bSS) at 288K

Authors

Horvath, D.

Assembly

Exendin-4

Entity

1. Exendin-4 (polymer, Thiol state: all disulfide bound), 25 monomers, 2817.158 Da Detail

EEECVRLYIQ WLKDGGPSSG RPPPC

Formula weight

2817.158 Da

Entity Connection

disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS25:SG

Source organism

Heloderma suspectum

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 167 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	GLU	HA	H	3.963667	0.0004714045	1
2	1	1	GLU	HB2	H	2.0515	0.0005000000	2
3	1	1	GLU	HB3	H	2.1055	0.0005000000	2
4	1	1	GLU	HG2	H	2.348333	0.001247219	2
5	1	1	GLU	HG3	H	2.348333	0.001247219	2
6	1	2	GLU	HA	H	4.286714	0.001749636	1
7	1	2	GLU	HB2	H	2.006333	0.002624669	2
8	1	2	GLU	HB3	H	2.1605	0.0015	2
9	1	2	GLU	HG2	H	2.3365	0.0025	2
10	1	3	GLU	H	H	8.989286	0.001979487	1
11	1	3	GLU	HA	H	4.2233	0.002238303	1
12	1	3	GLU	HB2	H	2.099571	0.002969230	2
13	1	3	GLU	HB3	H	2.099571	0.002969230	2
14	1	3	GLU	HG2	H	2.3245	0.002291288	2
15	1	3	GLU	HG3	H	2.3245	0.002291288	2
16	1	4	CYS	H	H	8.7064	0.002653300	1
17	1	4	CYS	HA	H	4.423062	0.002536453	1
18	1	4	CYS	HB2	H	2.917375	0.003351772	2
19	1	4	CYS	HB3	H	3.3745	0.002061553	2
20	1	5	VAL	H	H	7.779636	0.001366663	1
21	1	5	VAL	HA	H	3.716273	0.003249921	1
22	1	5	VAL	HB	H	2.160333	0.001885618	1
23	1	5	VAL	HG11	H	0.9871429	0.002263283	2
24	1	5	VAL	HG12	H	0.9871429	0.002263283	2
25	1	5	VAL	HG13	H	0.9871429	0.002263283	2
26	1	5	VAL	HG21	H	1.037	0.002033060	2
27	1	5	VAL	HG22	H	1.037	0.002033060	2
28	1	5	VAL	HG23	H	1.037	0.002033060	2
29	1	6	ARG	H	H	7.808842	0.001530846	1
30	1	6	ARG	HA	H	4.059529	0.002789005	1
31	1	6	ARG	HB2	H	1.954125	0.001536026	2
32	1	6	ARG	HB3	H	1.98075	0.002680951	2
33	1	6	ARG	HG2	H	1.619	0.001603567	2
34	1	6	ARG	HG3	H	1.7535	0.003122499	2
35	1	6	ARG	HD2	H	3.217714	0.004333072	2
36	1	6	ARG	HD3	H	3.297571	0.001916630	2
37	1	7	LEU	H	H	8.445643	0.001230978	1
38	1	7	LEU	HA	H	4.1454	0.003006659	1
39	1	7	LEU	HB2	H	1.321	0.002403701	2
40	1	7	LEU	HB3	H	2.029	0.001095445	2
41	1	7	LEU	HG	H	1.877545	0.005678726	1
42	1	7	LEU	HD11	H	0.91525	0.002633913	2
43	1	7	LEU	HD12	H	0.91525	0.002633913	2
44	1	7	LEU	HD13	H	0.91525	0.002633913	2
45	1	7	LEU	HD21	H	0.91525	0.002633913	2
46	1	7	LEU	HD22	H	0.91525	0.002633913	2
47	1	7	LEU	HD23	H	0.91525	0.002633913	2
48	1	8	TYR	H	H	9.361722	0.001789027	1
49	1	8	TYR	HA	H	3.9935	0.002474874	1
50	1	8	TYR	HB2	H	3.2511	0.002754995	2
51	1	8	TYR	HB3	H	3.251333	0.002884001	2
52	1	8	TYR	HD1	H	7.008545	0.001103463	3
53	1	8	TYR	HD2	H	7.008545	0.001103463	3
54	1	8	TYR	HE1	H	6.826955	0.001551459	3
55	1	8	TYR	HE2	H	6.826955	0.001551459	3
56	1	9	ILE	H	H	8.476875	0.003079671	1
57	1	9	ILE	HA	H	3.7665	0.001802776	1
58	1	9	ILE	HB	H	2.042214	0.006108291	1
59	1	9	ILE	HG12	H	1.3295	0.002322253	2
60	1	9	ILE	HG13	H	1.967357	0.002317854	2
61	1	9	ILE	HG21	H	0.951	0.004472136	1
62	1	9	ILE	HG22	H	0.951	0.004472136	1
63	1	9	ILE	HG23	H	0.951	0.004472136	1
64	1	9	ILE	HD11	H	0.9228889	0.003446236	1
65	1	9	ILE	HD12	H	0.9228889	0.003446236	1
66	1	9	ILE	HD13	H	0.9228889	0.003446236	1
67	1	10	GLN	H	H	7.585632	0.001529036	1
68	1	10	GLN	HA	H	3.915077	0.002200054	1
69	1	10	GLN	HB2	H	2.1522	0.002821347	2
70	1	10	GLN	HB3	H	2.237333	0.008151346	2
71	1	10	GLN	HG2	H	2.38625	0.001198958	2
72	1	10	GLN	HG3	H	2.455875	0.002368412	2
73	1	10	GLN	HE21	H	7.881286	0.001484615	1
74	1	10	GLN	HE22	H	7.036875	0.0007806248	1
75	1	11	TRP	H	H	8.269	0.003306559	1
76	1	11	TRP	HA	H	4.2381	0.004678675	1
77	1	11	TRP	HB2	H	3.093067	0.002264705	2
78	1	11	TRP	HB3	H	3.533067	0.01020762	2
79	1	11	TRP	HD1	H	6.952529	0.001377024	1
80	1	11	TRP	HE1	H	9.598833	0.001213352	1
81	1	11	TRP	HE3	H	6.906909	0.001275970	1
82	1	11	TRP	HZ2	H	7.151765	0.002015511	1
83	1	11	TRP	HZ3	H	7.091692	0.0008213137	1
84	1	11	TRP	HH2	H	7.201294	0.001176471	1
85	1	12	LEU	H	H	8.597556	0.002314741	1
86	1	12	LEU	HA	H	3.405091	0.004144099	1
87	1	12	LEU	HB2	H	1.349231	0.003141627	2
88	1	12	LEU	HB3	H	2.062083	0.002628635	2
89	1	12	LEU	HG	H	1.849583	0.002660148	1
90	1	12	LEU	HD11	H	0.8568947	0.001483053	2
91	1	12	LEU	HD12	H	0.8568947	0.001483053	2
92	1	12	LEU	HD13	H	0.8568947	0.001483053	2
93	1	12	LEU	HD21	H	1.048045	0.002721585	2
94	1	12	LEU	HD22	H	1.048045	0.002721585	2
95	1	12	LEU	HD23	H	1.048045	0.002721585	2
96	1	13	LYS	H	H	8.273538	0.002499704	1
97	1	13	LYS	HA	H	3.929364	0.003053246	1
98	1	13	LYS	HB2	H	1.955909	0.002745394	2
99	1	13	LYS	HB3	H	1.955909	0.002745394	2
100	1	13	LYS	HG2	H	1.436429	0.001049781	2
101	1	13	LYS	HG3	H	1.436429	0.001049781	2
102	1	13	LYS	HD2	H	1.579556	0.001832491	2
103	1	13	LYS	HD3	H	1.6357	0.001187434	2
104	1	13	LYS	HE2	H	2.903	0.0000000596	2
105	1	13	LYS	HE3	H	2.9565	0.0005000000	2
106	1	14	ASP	H	H	7.968	0.001549193	1
107	1	14	ASP	HA	H	4.5295	0.001118034	1
108	1	14	ASP	HB2	H	2.745125	0.001690969	2
109	1	14	ASP	HB3	H	2.930625	0.001576190	2
110	1	15	GLY	H	H	7.524667	0.002867442	1
111	1	15	GLY	HA2	H	3.44975	0.002586020	2
112	1	15	GLY	HA3	H	4.1762	0.001939072	2
113	1	16	GLY	H	H	8.582667	0.002624669	1
114	1	16	GLY	HA2	H	0.5806667	0.003543382	2
115	1	16	GLY	HA3	H	3.093444	0.002060804	2
116	1	17	PRO	HA	H	4.626	0.004618802	1
117	1	17	PRO	HB2	H	2.067714	0.001277753	2
118	1	17	PRO	HB3	H	2.538	0.002070197	2
119	1	17	PRO	HG3	H	2.1806	0.002059126	2
120	1	17	PRO	HD2	H	3.428727	0.004453618	2
121	1	17	PRO	HD3	H	3.832818	0.003009626	2
122	1	18	SER	H	H	7.683111	0.002233306	1
123	1	18	SER	HA	H	4.4794	0.003261901	1
124	1	18	SER	HB2	H	3.908	0.008485281	2
125	1	18	SER	HB3	H	3.95725	0.005309190	2
126	1	19	SER	H	H	8.23025	0.001089725	1
127	1	19	SER	HA	H	4.124	0.0008164966	1
128	1	19	SER	HB2	H	3.461	0.002549510	2
129	1	19	SER	HB3	H	3.844222	0.004516089	2
130	1	19	SER	HG	H	4.664	0.0025	1
131	1	20	GLY	H	H	7.918571	0.001590790	1
132	1	20	GLY	HA2	H	3.783	0.002160247	2
133	1	20	GLY	HA3	H	4.307	0.0008164966	2
134	1	21	ARG	H	H	8.164	0.002000000	1
135	1	21	ARG	HA	H	5.0645	0.002012461	1
136	1	21	ARG	HB2	H	1.8077	0.004290688	2
137	1	21	ARG	HB3	H	1.906	0.002915476	2
138	1	21	ARG	HG2	H	1.643111	0.003572874	2
139	1	21	ARG	HG3	H	1.643111	0.003572874	2
140	1	21	ARG	HD2	H	3.226	0.003055050	2
141	1	21	ARG	HD3	H	3.31	0.002748737	2
142	1	21	ARG	HE	H	7.705	0.002280351	1
143	1	22	PRO	HA	H	4.7705	0.001443376	1
144	1	22	PRO	HB2	H	1.76975	0.005606915	2
145	1	22	PRO	HB3	H	2.3335	0.002692582	2
146	1	22	PRO	HG2	H	1.929	0.002309401	2
147	1	22	PRO	HG3	H	1.997286	0.001905952	2
148	1	22	PRO	HD2	H	3.649444	0.001892154	2
149	1	22	PRO	HD3	H	3.8464	0.002939388	2
150	1	23	PRO	HA	H	2.212462	0.003028465	1
151	1	23	PRO	HB2	H	0.4958667	0.002276449	2
152	1	23	PRO	HB3	H	1.421083	0.002253084	2
153	1	23	PRO	HG2	H	1.6846	0.004386342	2
154	1	23	PRO	HG3	H	1.7651	0.004928489	2
155	1	23	PRO	HD2	H	3.486167	0.002443813	2
156	1	23	PRO	HD3	H	3.529154	0.002626672	2
157	1	24	PRO	HA	H	4.197125	0.001165922	1
158	1	24	PRO	HB2	H	1.934923	0.004921875	2
159	1	24	PRO	HB3	H	2.244667	0.002211083	2
160	1	24	PRO	HG2	H	1.797429	0.003178371	2
161	1	24	PRO	HG3	H	1.8627	0.002647640	2
162	1	24	PRO	HD2	H	2.775706	0.002051247	2
163	1	24	PRO	HD3	H	2.948111	0.002401131	2
164	1	25	CYS	H	H	7.580385	0.001820332	1
165	1	25	CYS	HA	H	4.1322	0.003249615	1
166	1	25	CYS	HB2	H	3.3025	0.004177320	2
167	1	25	CYS	HB3	H	3.733125	0.002315032	2

Release date

2024-08-07

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 3 experiments Detail

Chemical shift validation 3 contents Detail