BMRB: 34936

Trp-cage fortified Tc5b-Exenatide chimera (Ex-4-Tc5bDR) at 321K

Authors

Horvath, D.

Assembly

Exendin-4

Entity

1. Exendin-4 (polymer, Thiol state: not present), 25 monomers, 2769.028 Da Detail

EEEAVRLYIQ WLKDGGPSSG RPPPS

Formula weight

2769.028 Da

Source organism

Heloderma suspectum

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 162 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	3.969568	0.0001857720	1
2	1	1	GLU	HB2	H	2.153912	0	2
3	1	1	GLU	HB3	H	2.153912	0	2
4	1	1	GLU	HG2	H	2.368479	0.003570686	2
5	1	1	GLU	HG3	H	2.368479	0.003570686	2
6	1	2	GLU	HA	H	4.342565	0.001271554	1
7	1	2	GLU	HB2	H	2.108759	0.0004852760	2
8	1	2	GLU	HB3	H	2.164873	0.0004503289	2
9	1	2	GLU	HG2	H	2.306699	0.0005869372	2
10	1	2	GLU	HG3	H	2.335042	0.0002064046	2
11	1	3	GLU	HA	H	4.149590	0.003908093	1
12	1	3	GLU	HB2	H	2.050480	0.002204120	2
13	1	3	GLU	HB3	H	2.050480	0.002204120	2
14	1	3	GLU	HG2	H	2.309706	0.003502138	2
15	1	3	GLU	HG3	H	2.309951	0.003435109	2
16	1	4	ALA	H	H	8.381444	0.002438012	1
17	1	4	ALA	HA	H	4.143952	0.002298477	1
18	1	4	ALA	HB1	H	1.437409	0.003360719	1
19	1	4	ALA	HB2	H	1.437409	0.003360719	1
20	1	4	ALA	HB3	H	1.437409	0.003360719	1
21	1	5	VAL	H	H	7.541796	0.001459535	1
22	1	5	VAL	HA	H	3.926692	0.004549779	1
23	1	5	VAL	HB	H	2.179150	0.002824514	1
24	1	5	VAL	HG11	H	1.002615	0.002226049	2
25	1	5	VAL	HG12	H	1.002615	0.002226049	2
26	1	5	VAL	HG13	H	1.002615	0.002226049	2
27	1	5	VAL	HG21	H	1.025112	0.002876451	2
28	1	5	VAL	HG22	H	1.025112	0.002876451	2
29	1	5	VAL	HG23	H	1.025112	0.002876451	2
30	1	6	ARG	HA	H	4.107704	0.0009474368	1
31	1	6	ARG	HB2	H	1.905511	0.003593777	2
32	1	6	ARG	HB3	H	1.905511	0.003593777	2
33	1	6	ARG	HG2	H	1.606618	0.002390005	2
34	1	6	ARG	HG3	H	1.714088	0.001621270	2
35	1	6	ARG	HD2	H	3.226182	0.003891558	2
36	1	6	ARG	HD3	H	3.226247	0.004096875	2
37	1	7	LEU	H	H	8.211523	0.002316186	1
38	1	7	LEU	HA	H	4.156310	0.002268468	1
39	1	7	LEU	HB2	H	1.416139	0.002439945	2
40	1	7	LEU	HB3	H	1.810502	0.002075909	2
41	1	7	LEU	HG	H	1.731359	0.003746012	1
42	1	7	LEU	HD11	H	0.8775733	0.003546991	2
43	1	7	LEU	HD12	H	0.8775733	0.003546991	2
44	1	7	LEU	HD13	H	0.8775733	0.003546991	2
45	1	7	LEU	HD21	H	0.9140978	0.001887641	2
46	1	7	LEU	HD22	H	0.9140978	0.001887641	2
47	1	7	LEU	HD23	H	0.9140978	0.001887641	2
48	1	8	TYR	H	H	7.584421	0.002078614	1
49	1	8	TYR	HA	H	4.238873	0.001658024	1
50	1	8	TYR	HB2	H	3.128475	0.003163561	2
51	1	8	TYR	HB3	H	3.196885	0.001377177	2
52	1	8	TYR	HD1	H	7.023640	0.0006818197	3
53	1	8	TYR	HD2	H	7.023640	0.0006818197	3
54	1	8	TYR	HE1	H	6.811255	0.001137644	3
55	1	8	TYR	HE2	H	6.811255	0.001137644	3
56	1	9	ILE	H	H	8.225446	0.001546644	1
57	1	9	ILE	HA	H	3.774727	0.002729093	1
58	1	9	ILE	HB	H	1.983547	0.002859619	1
59	1	9	ILE	HG12	H	1.343133	0.003760148	2
60	1	9	ILE	HG13	H	1.837212	0.003484831	2
61	1	9	ILE	HG21	H	0.9143385	0.002243192	1
62	1	9	ILE	HG22	H	0.9143385	0.002243192	1
63	1	9	ILE	HG23	H	0.9143385	0.002243192	1
64	1	9	ILE	HD11	H	0.8956180	0.0008956247	1
65	1	9	ILE	HD12	H	0.8956180	0.0008956247	1
66	1	9	ILE	HD13	H	0.8956180	0.0008956247	1
67	1	10	GLN	HA	H	4.000286	0.001077701	1
68	1	10	GLN	HB2	H	2.044913	0.0009708939	2
69	1	10	GLN	HB3	H	2.119596	0.006890408	2
70	1	10	GLN	HG2	H	2.370620	0.002863346	2
71	1	10	GLN	HG3	H	2.370620	0.002863346	2
72	1	10	GLN	HE21	H	6.759810	0.0001623712	2
73	1	10	GLN	HE22	H	7.582552	0.0003534123	2
74	1	11	TRP	H	H	7.944264	0.004105052	1
75	1	11	TRP	HA	H	4.352189	0.001723833	1
76	1	11	TRP	HB2	H	3.202451	0.003057989	2
77	1	11	TRP	HB3	H	3.529340	0.002602462	2
78	1	11	TRP	HD1	H	7.066111	0.0004330030	1
79	1	11	TRP	HE1	H	9.745513	0.0009338209	1
80	1	11	TRP	HE3	H	7.237765	0.0009465341	1
81	1	11	TRP	HZ2	H	7.272621	0.0009308023	1
82	1	11	TRP	HZ3	H	7.108447	0.002072843	1
83	1	11	TRP	HH2	H	7.203070	0.001351450	1
84	1	12	LEU	H	H	8.201500	0.0008334410	1
85	1	12	LEU	HA	H	3.586161	0.001455105	1
86	1	12	LEU	HB2	H	1.401195	0.001920387	2
87	1	12	LEU	HB3	H	1.827814	0.0003741947	2
88	1	12	LEU	HG	H	1.584456	0.003192927	1
89	1	12	LEU	HD11	H	0.8188501	0.0009755566	2
90	1	12	LEU	HD12	H	0.8188501	0.0009755566	2
91	1	12	LEU	HD13	H	0.8188501	0.0009755566	2
92	1	12	LEU	HD21	H	0.8920869	0.002214880	2
93	1	12	LEU	HD22	H	0.8920869	0.002214880	2
94	1	12	LEU	HD23	H	0.8920869	0.002214880	2
95	1	13	LYS	H	H	8.220720	0.002850417	1
96	1	13	LYS	HA	H	3.980184	0.0009492665	1
97	1	13	LYS	HB2	H	1.877646	0.004069875	2
98	1	13	LYS	HB3	H	1.877646	0.004069875	2
99	1	13	LYS	HG2	H	1.426448	0.005392540	2
100	1	13	LYS	HG3	H	1.542643	0.0006802682	2
101	1	13	LYS	HD2	H	1.636147	0.004600019	2
102	1	13	LYS	HD3	H	1.636147	0.004600019	2
103	1	13	LYS	HE2	H	2.950735	0.001044493	2
104	1	13	LYS	HE3	H	2.950735	0.001044493	2
105	1	14	ASP	H	H	7.892972	0.01200528	1
106	1	14	ASP	HA	H	4.587006	0.0009887914	1
107	1	14	ASP	HB2	H	2.684065	0.0009938748	2
108	1	14	ASP	HB3	H	2.821211	0.006039843	2
109	1	15	GLY	H	H	7.639510	0.003794278	1
110	1	15	GLY	HA2	H	3.587187	0.0006109391	2
111	1	15	GLY	HA3	H	4.087295	0.0007652941	2
112	1	16	GLY	H	H	8.244954	0.0007817388	1
113	1	16	GLY	HA2	H	1.776193	0.0007427663	2
114	1	16	GLY	HA3	H	3.282910	0.005413808	2
115	1	17	PRO	HA	H	4.537394	0.0007616290	1
116	1	17	PRO	HB2	H	2.016930	0.005024068	2
117	1	17	PRO	HB3	H	2.444488	0.0008531005	2
118	1	17	PRO	HG2	H	2.094017	0.003029774	2
119	1	17	PRO	HG3	H	2.094080	0.003328013	2
120	1	17	PRO	HD2	H	3.375804	0.002127575	2
121	1	17	PRO	HD3	H	3.721730	0.002408048	2
122	1	18	SER	HA	H	4.457544	0	1
123	1	18	SER	HB2	H	3.906217	0	2
124	1	18	SER	HB3	H	3.906217	0	2
125	1	19	SER	HA	H	4.246302	0.0007567879	1
126	1	19	SER	HB2	H	3.621596	0.003624926	2
127	1	19	SER	HB3	H	3.882171	0.002776675	2
128	1	20	GLY	HA2	H	3.827457	0	2
129	1	20	GLY	HA3	H	4.173300	0	2
130	1	21	ARG	H	H	8.014666	0.003968371	1
131	1	21	ARG	HA	H	4.888524	0.001593003	1
132	1	21	ARG	HB2	H	1.834947	0.001550904	2
133	1	21	ARG	HB3	H	1.835514	0.0007495037	2
134	1	21	ARG	HG2	H	1.658373	0.002591397	2
135	1	21	ARG	HG3	H	1.734670	0.001624985	2
136	1	21	ARG	HD2	H	3.232741	0.001813279	2
137	1	21	ARG	HD3	H	3.273137	0.001328575	2
138	1	22	PRO	HA	H	4.717662	0.001696247	1
139	1	22	PRO	HB2	H	1.826251	0.001530159	2
140	1	22	PRO	HB3	H	2.312718	0.001250864	2
141	1	22	PRO	HG2	H	1.994348	0.002449223	2
142	1	22	PRO	HG3	H	1.994348	0.002449223	2
143	1	22	PRO	HD2	H	3.633270	0.0009887661	2
144	1	22	PRO	HD3	H	3.832348	0.003198148	2
145	1	23	PRO	HA	H	3.206746	0.003631759	1
146	1	23	PRO	HB2	H	0.9976433	0.003507432	2
147	1	23	PRO	HB3	H	1.520471	0.002965473	2
148	1	23	PRO	HG2	H	1.723570	0.003155627	2
149	1	23	PRO	HG3	H	1.828419	0.0006064625	2
150	1	23	PRO	HD2	H	3.513301	0.004138816	2
151	1	23	PRO	HD3	H	3.576512	0.002042060	2
152	1	24	PRO	HA	H	4.342292	0.001798374	1
153	1	24	PRO	HB2	H	1.985779	0.001924104	2
154	1	24	PRO	HB3	H	2.204621	0.002008122	2
155	1	24	PRO	HG2	H	1.851079	0.002551978	2
156	1	24	PRO	HG3	H	1.926459	0.001579115	2
157	1	24	PRO	HD2	H	3.125702	0.002994107	2
158	1	24	PRO	HD3	H	3.258189	0.002211323	2
159	1	25	SER	H	H	7.588905	0.001512194	1
160	1	25	SER	HA	H	4.170982	0.002226914	1
161	1	25	SER	HB2	H	3.777702	0.002448300	2
162	1	25	SER	HB3	H	3.777702	0.002448300	2

Release date

2024-07-24

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