BMRB: 34949

Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bCC) at 321K

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: 165 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	3.94775	0.001299038	1
2	1	1	GLU	HB2	H	2.027484	0.0004377412	2
3	1	1	GLU	HB3	H	2.107	0.0007071068	2
4	1	1	GLU	HG2	H	2.346333	0.0004714045	2
5	1	1	GLU	HG3	H	2.366	0.0008164966	2
6	1	2	GLU	HA	H	4.305747	0.001938845	1
7	1	2	GLU	HB2	H	2.002295	0.0007952182	2
8	1	2	GLU	HB3	H	2.141527	0.0005183930	2
9	1	2	GLU	HG2	H	2.328380	0.005012333	2
10	1	2	GLU	HG3	H	2.359697	0.0004431931	2
11	1	3	GLU	H	H	8.785	0	1
12	1	3	GLU	HA	H	4.197843	0.003114186	1
13	1	3	GLU	HB2	H	2.0825	0.0005000000	2
14	1	3	GLU	HB3	H	2.0825	0.0005000000	2
15	1	3	GLU	HG2	H	2.3135	0.0025	2
16	1	3	GLU	HG3	H	2.3135	0.0025	2
17	1	4	CYS	HA	H	4.435646	0.002772172	1
18	1	4	CYS	HB2	H	2.924971	0.0007088467	2
19	1	4	CYS	HB3	H	3.374	0	2
20	1	5	VAL	H	H	7.759532	0.001314345	1
21	1	5	VAL	HA	H	3.7377	0.003950949	1
22	1	5	VAL	HB	H	2.163296	0.001576186	1
23	1	5	VAL	HG11	H	0.9919648	0.005387937	2
24	1	5	VAL	HG12	H	0.9919648	0.005387937	2
25	1	5	VAL	HG13	H	0.9919648	0.005387937	2
26	1	5	VAL	HG21	H	1.037385	0.002107519	2
27	1	5	VAL	HG22	H	1.037385	0.002107519	2
28	1	5	VAL	HG23	H	1.037385	0.002107519	2
29	1	6	ARG	H	H	7.632491	0.0009891542	1
30	1	6	ARG	HA	H	4.061487	0.004639515	1
31	1	6	ARG	HB2	H	1.955714	0.003880879	2
32	1	6	ARG	HB3	H	1.977267	0.005224858	2
33	1	6	ARG	HG2	H	1.631286	0.002710524	2
34	1	6	ARG	HG3	H	1.755625	0.007967708	2
35	1	6	ARG	HD2	H	3.235993	0.0007073662	2
36	1	6	ARG	HD3	H	3.285205	0.0006357182	2
37	1	7	LEU	H	H	8.166308	0.001855744	1
38	1	7	LEU	HA	H	4.1495	0.002061553	1
39	1	7	LEU	HB2	H	1.358345	0.001566387	2
40	1	7	LEU	HB3	H	2.023925	0.001141496	2
41	1	7	LEU	HG	H	1.865504	0.001221262	1
42	1	7	LEU	HD11	H	0.9051538	0.004730326	2
43	1	7	LEU	HD12	H	0.9051538	0.004730326	2
44	1	7	LEU	HD13	H	0.9051538	0.004730326	2
45	1	7	LEU	HD21	H	0.9051538	0.004730326	2
46	1	7	LEU	HD22	H	0.9051538	0.004730326	2
47	1	7	LEU	HD23	H	0.9051538	0.004730326	2
48	1	8	TYR	H	H	9.185014	0.001495109	1
49	1	8	TYR	HA	H	4.027333	0.002687419	1
50	1	8	TYR	HB2	H	3.237534	0.002021938	2
51	1	8	TYR	HB3	H	3.238029	0.002355142	2
52	1	8	TYR	HD1	H	7.011843	0.002049388	3
53	1	8	TYR	HD2	H	7.011843	0.002049388	3
54	1	8	TYR	HE1	H	6.819235	0.002886092	3
55	1	8	TYR	HE2	H	6.819235	0.002886092	3
56	1	9	ILE	H	H	8.364650	0.001328792	1
57	1	9	ILE	HA	H	3.778413	0.005676373	1
58	1	9	ILE	HB	H	2.053822	0.006613406	1
59	1	9	ILE	HG12	H	1.362148	0.003660964	2
60	1	9	ILE	HG13	H	1.921966	0.006124978	2
61	1	9	ILE	HG21	H	0.9546229	0.006200003	1
62	1	9	ILE	HG22	H	0.9546229	0.006200003	1
63	1	9	ILE	HG23	H	0.9546229	0.006200003	1
64	1	9	ILE	HD11	H	0.9229666	0.006189481	1
65	1	9	ILE	HD12	H	0.9229666	0.006189481	1
66	1	9	ILE	HD13	H	0.9229666	0.006189481	1
67	1	10	GLN	H	H	7.538	0.001309307	1
68	1	10	GLN	HA	H	3.914073	0.001340250	1
69	1	10	GLN	HB2	H	2.185778	0.005573305	2
70	1	10	GLN	HB3	H	2.241857	0.002294625	2
71	1	10	GLN	HG2	H	2.434	0.002329929	2
72	1	10	GLN	HG3	H	2.450003	0.001224766	2
73	1	10	GLN	HE21	H	6.782	0.001414214	2
74	1	10	GLN	HE22	H	7.664667	0.0004714045	2
75	1	11	TRP	H	H	8.161329	0.001791270	1
76	1	11	TRP	HA	H	4.248414	0.002054318	1
77	1	11	TRP	HB2	H	3.121605	0.001036530	2
78	1	11	TRP	HB3	H	3.550720	0.005659554	2
79	1	11	TRP	HD1	H	6.981308	0.002197363	1
80	1	11	TRP	HE1	H	9.507727	0.001212879	1
81	1	11	TRP	HE3	H	7.012316	0.01033068	1
82	1	11	TRP	HZ2	H	7.175846	0.002902398	1
83	1	11	TRP	HZ3	H	7.058438	0.001389047	1
84	1	11	TRP	HH2	H	7.184331	0.003018379	1
85	1	12	LEU	H	H	8.551148	0.001349099	1
86	1	12	LEU	HA	H	3.3855	0.001443376	1
87	1	12	LEU	HB2	H	1.386007	0.001067741	2
88	1	12	LEU	HB3	H	2.029579	0.0006425882	2
89	1	12	LEU	HG	H	1.830531	0.002527994	1
90	1	12	LEU	HD11	H	0.8434371	0.002272979	2
91	1	12	LEU	HD12	H	0.8434371	0.002272979	2
92	1	12	LEU	HD13	H	0.8434371	0.002272979	2
93	1	12	LEU	HD21	H	1.006913	0.008046428	2
94	1	12	LEU	HD22	H	1.006913	0.008046428	2
95	1	12	LEU	HD23	H	1.006913	0.008046428	2
96	1	13	LYS	H	H	8.270748	0.001695638	1
97	1	13	LYS	HA	H	3.928	0.005477226	1
98	1	13	LYS	HB2	H	1.935586	0.001207377	2
99	1	13	LYS	HB3	H	1.936154	0.001112512	2
100	1	13	LYS	HG2	H	1.450901	0.001942293	2
101	1	13	LYS	HG3	H	1.450901	0.001942293	2
102	1	13	LYS	HD2	H	1.590776	0.0005122467	2
103	1	13	LYS	HD3	H	1.623313	0.01214413	2
104	1	13	LYS	HE2	H	2.932167	0.003287180	2
105	1	14	ASP	H	H	7.798998	0.001415340	1
106	1	14	ASP	HA	H	4.589	0.001581139	1
107	1	14	ASP	HB2	H	2.703130	0.001458409	2
108	1	14	ASP	HB3	H	2.8762	0.001720465	2
109	1	15	GLY	H	H	7.465206	0.002392280	1
110	1	15	GLY	HA2	H	3.469	0.002449490	2
111	1	15	GLY	HA3	H	4.160333	0.0009428090	2
112	1	16	GLY	H	H	8.4149	0.001300000	1
113	1	16	GLY	HA2	H	0.8295809	0.005264691	2
114	1	16	GLY	HA3	H	2.990253	0.008806551	2
115	1	17	PRO	HA	H	4.566	0.01173788	1
116	1	17	PRO	HB2	H	2.049034	0.0005821975	2
117	1	17	PRO	HB3	H	2.527143	0.001958758	2
118	1	17	PRO	HG2	H	2.138857	0.001551826	2
119	1	17	PRO	HG3	H	2.138857	0.001551826	2
120	1	17	PRO	HD2	H	3.2756	0.002537716	2
121	1	17	PRO	HD3	H	3.772889	0.002424158	2
122	1	18	SER	H	H	7.5875	0.0015	1
123	1	18	SER	HA	H	4.456667	0.001247219	1
124	1	18	SER	HB2	H	3.9045	0.002061553	2
125	1	18	SER	HB3	H	3.943	0.004242641	2
126	1	19	SER	H	H	8.113667	0.01544524	1
127	1	19	SER	HA	H	4.167333	0.0009428090	1
128	1	19	SER	HB2	H	3.519997	0.002708020	2
129	1	19	SER	HB3	H	3.876279	0.002711299	2
130	1	20	GLY	H	H	7.787823	0.001307095	1
131	1	20	GLY	HA2	H	3.787	0.002160247	2
132	1	20	GLY	HA3	H	4.286667	0.005436502	2
133	1	21	ARG	H	H	8.052561	0.002035513	1
134	1	21	ARG	HA	H	4.989878	0.002083707	1
135	1	21	ARG	HB2	H	1.784386	0.002257927	2
136	1	21	ARG	HB3	H	1.865021	0.001046657	2
137	1	21	ARG	HG2	H	1.665625	0.002997395	2
138	1	21	ARG	HG3	H	1.665625	0.002997395	2
139	1	21	ARG	HD2	H	3.247049	0.003875181	2
140	1	21	ARG	HD3	H	3.311	0.0005773503	2
141	1	22	PRO	HA	H	4.733198	0.002233818	1
142	1	22	PRO	HB2	H	1.781005	0.001309366	2
143	1	22	PRO	HB3	H	2.297857	0.001456863	2
144	1	22	PRO	HG2	H	1.927833	0.0006871843	2
145	1	22	PRO	HG3	H	1.997983	0.001223472	2
146	1	22	PRO	HD2	H	3.637125	0.001053269	2
147	1	22	PRO	HD3	H	3.843125	0.002087912	2
148	1	23	PRO	HA	H	2.325767	0.002025388	1
149	1	23	PRO	HB2	H	0.634	0.003817254	2
150	1	23	PRO	HB3	H	1.431326	0.001564146	2
151	1	23	PRO	HG2	H	1.637131	0.002427517	2
152	1	23	PRO	HG3	H	1.779140	0.001884650	2
153	1	23	PRO	HD2	H	3.456	0.002144761	2
154	1	23	PRO	HD3	H	3.510874	0.002532175	2
155	1	24	PRO	HA	H	4.178785	0.0008388785	1
156	1	24	PRO	HB2	H	1.896920	0.003337774	2
157	1	24	PRO	HB3	H	2.197051	0.002126735	2
158	1	24	PRO	HG2	H	1.797555	0.001039173	2
159	1	24	PRO	HG3	H	1.798069	0.002767531	2
160	1	24	PRO	HD2	H	2.727632	0.004148327	2
161	1	24	PRO	HD3	H	2.891775	0.005282214	2
162	1	25	CYS	H	H	7.358113	0.001832428	1
163	1	25	CYS	HA	H	4.161333	0.001699673	1
164	1	25	CYS	HB2	H	3.276009	0.001414296	2
165	1	25	CYS	HB3	H	3.674922	0.002197513	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