BMRB: 34941

Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bSS) at 277K

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: 169 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	3.9508	0.003429286	1
2	1	1	GLU	HB2	H	2.015714	0.0006998542	2
3	1	1	GLU	HB3	H	2.05325	0.0006614378	2
4	1	1	GLU	HG2	H	2.348	0.001095445	2
5	1	1	GLU	HG3	H	2.348	0.001095445	2
6	1	2	GLU	HA	H	4.277	0.005979130	1
7	1	2	GLU	HB2	H	2.005571	0.002194613	2
8	1	2	GLU	HB3	H	2.185111	0.001196703	2
9	1	2	GLU	HG2	H	2.338	0.001118034	2
10	1	2	GLU	HG3	H	2.396125	0.001268611	2
11	1	3	GLU	H	H	9.064875	0.001763342	1
12	1	3	GLU	HA	H	4.2479	0.003832754	1
13	1	3	GLU	HB2	H	2.108667	0.003197221	2
14	1	3	GLU	HB3	H	2.108667	0.003197221	2
15	1	3	GLU	HG2	H	2.329125	0.003620687	2
16	1	3	GLU	HG3	H	2.329125	0.003620687	2
17	1	4	CYS	H	H	8.763	0.002976095	1
18	1	4	CYS	HA	H	4.4212	0.003487119	1
19	1	4	CYS	HB2	H	2.925778	0.002858818	2
20	1	4	CYS	HB3	H	3.3725	0.002692582	2
21	1	5	VAL	H	H	7.778286	0.002461955	1
22	1	5	VAL	HA	H	3.719857	0.002386185	1
23	1	5	VAL	HB	H	2.158	0.001414214	1
24	1	5	VAL	HG11	H	0.9890909	0.002502891	2
25	1	5	VAL	HG12	H	0.9890909	0.002502891	2
26	1	5	VAL	HG13	H	0.9890909	0.002502891	2
27	1	5	VAL	HG21	H	1.038333	0.001920648	2
28	1	5	VAL	HG22	H	1.038333	0.001920648	2
29	1	5	VAL	HG23	H	1.038333	0.001920648	2
30	1	6	ARG	H	H	7.890222	0.002199888	1
31	1	6	ARG	HA	H	4.061824	0.002120913	1
32	1	6	ARG	HB2	H	1.948875	0.002758510	2
33	1	6	ARG	HB3	H	1.99475	0.004085034	2
34	1	6	ARG	HG2	H	1.616	0.003605551	2
35	1	6	ARG	HG3	H	1.748625	0.003388860	2
36	1	6	ARG	HD2	H	3.222	0.002569047	2
37	1	6	ARG	HD3	H	3.3124	0.002416609	2
38	1	7	LEU	H	H	8.568389	0.002111842	1
39	1	7	LEU	HA	H	4.148154	0.001702765	1
40	1	7	LEU	HB2	H	1.322846	0.004785333	2
41	1	7	LEU	HB3	H	2.033714	0.001030158	2
42	1	7	LEU	HG	H	1.89225	0.002586020	1
43	1	7	LEU	HD11	H	0.9183571	0.004623035	2
44	1	7	LEU	HD12	H	0.9183571	0.004623035	2
45	1	7	LEU	HD13	H	0.9183571	0.004623035	2
46	1	7	LEU	HD21	H	0.9183571	0.004623035	2
47	1	7	LEU	HD22	H	0.9183571	0.004623035	2
48	1	7	LEU	HD23	H	0.9183571	0.004623035	2
49	1	8	TYR	H	H	9.389882	0.002246104	1
50	1	8	TYR	HA	H	3.998533	0.002629744	1
51	1	8	TYR	HB2	H	3.245462	0.001946017	2
52	1	8	TYR	HB3	H	3.288812	0.004772562	2
53	1	8	TYR	HD1	H	7.031447	0.002086263	3
54	1	8	TYR	HD2	H	7.031447	0.002086263	3
55	1	8	TYR	HE1	H	6.84025	0.001541103	3
56	1	8	TYR	HE2	H	6.84025	0.001541103	3
57	1	9	ILE	H	H	8.493118	0.001744988	1
58	1	9	ILE	HA	H	3.768444	0.002165954	1
59	1	9	ILE	HB	H	2.0392	0.0009797959	1
60	1	9	ILE	HG12	H	1.318375	0.001653595	2
61	1	9	ILE	HG13	H	1.9865	0.0008237545	2
62	1	9	ILE	HG21	H	0.9688	0.002441311	1
63	1	9	ILE	HG22	H	0.9688	0.002441311	1
64	1	9	ILE	HG23	H	0.9688	0.002441311	1
65	1	9	ILE	HD11	H	0.9337778	0.003705185	1
66	1	9	ILE	HD12	H	0.9337778	0.003705185	1
67	1	9	ILE	HD13	H	0.9337778	0.003705185	1
68	1	10	GLN	H	H	7.607444	0.001706921	1
69	1	10	GLN	HA	H	3.9313	0.002282542	1
70	1	10	GLN	HB2	H	2.145	0.002828427	2
71	1	10	GLN	HB3	H	2.251889	0.001791613	2
72	1	10	GLN	HG2	H	2.372222	0.001872478	2
73	1	10	GLN	HG3	H	2.471	0.005887841	2
74	1	10	GLN	HE21	H	7.9592	0.001249000	1
75	1	10	GLN	HE22	H	7.141333	0.001563472	1
76	1	11	TRP	H	H	8.319731	0.001317273	1
77	1	11	TRP	HA	H	4.248889	0.002182987	1
78	1	11	TRP	HB2	H	3.094	0.001463850	2
79	1	11	TRP	HB3	H	3.5275	0.003111040	2
80	1	11	TRP	HD1	H	6.954667	0.001624466	1
81	1	11	TRP	HE1	H	9.636579	0.001227569	1
82	1	11	TRP	HE3	H	6.889346	0.001752851	1
83	1	11	TRP	HZ2	H	7.154042	0.001695070	1
84	1	11	TRP	HZ3	H	7.113524	0.002259773	1
85	1	11	TRP	HH2	H	7.214433	0.003648592	1
86	1	12	LEU	H	H	8.617722	0.002255993	1
87	1	12	LEU	HA	H	3.418625	0.002146946	1
88	1	12	LEU	HB2	H	1.344	0.002696799	2
89	1	12	LEU	HB3	H	2.0694	0.004363485	2
90	1	12	LEU	HG	H	1.840133	0.002729265	1
91	1	12	LEU	HD11	H	0.8661429	0.001833179	2
92	1	12	LEU	HD12	H	0.8661429	0.001833179	2
93	1	12	LEU	HD13	H	0.8661429	0.001833179	2
94	1	12	LEU	HD21	H	1.063765	0.002262986	2
95	1	12	LEU	HD22	H	1.063765	0.002262986	2
96	1	12	LEU	HD23	H	1.063765	0.002262986	2
97	1	13	LYS	H	H	8.250235	0.001476459	1
98	1	13	LYS	HA	H	3.938909	0.004832740	1
99	1	13	LYS	HB2	H	1.965692	0.001936874	2
100	1	13	LYS	HB3	H	1.965692	0.001936874	2
101	1	13	LYS	HG2	H	1.442714	0.002050386	2
102	1	13	LYS	HG3	H	1.442714	0.002050386	2
103	1	13	LYS	HD2	H	1.578889	0.002282515	2
104	1	13	LYS	HD3	H	1.6416	0.0022	2
105	1	13	LYS	HE2	H	2.918	0.002828427	2
106	1	13	LYS	HE3	H	2.964	0.001224745	2
107	1	14	ASP	H	H	8.029333	0.002321398	1
108	1	14	ASP	HA	H	4.5145	0.004716991	1
109	1	14	ASP	HB2	H	2.7601	0.002879236	2
110	1	14	ASP	HB3	H	2.956	0.001414214	2
111	1	15	GLY	H	H	7.550214	0.002425418	1
112	1	15	GLY	HA2	H	3.446667	0.003771236	2
113	1	15	GLY	HA3	H	4.189429	0.002770103	2
114	1	16	GLY	H	H	8.6218	0.003145367	1
115	1	16	GLY	HA2	H	0.5204375	0.003278124	2
116	1	16	GLY	HA3	H	3.132476	0.003995462	2
117	1	17	PRO	HA	H	4.653364	0.005227075	1
118	1	17	PRO	HB2	H	2.077333	0.004	2
119	1	17	PRO	HB3	H	2.539875	0.002666341	2
120	1	17	PRO	HG2	H	2.192077	0.003099914	2
121	1	17	PRO	HG3	H	2.192077	0.003099914	2
122	1	17	PRO	HD2	H	3.483846	0.002281907	2
123	1	17	PRO	HD3	H	3.855	0.004523443	2
124	1	18	SER	H	H	7.724308	0.001434981	1
125	1	18	SER	HA	H	4.495167	0.001674979	1
126	1	18	SER	HB2	H	3.919333	0.0004714045	2
127	1	18	SER	HB3	H	3.959667	0.002867442	2
128	1	19	SER	H	H	8.276143	0.001301491	1
129	1	19	SER	HA	H	4.117667	0.003399346	1
130	1	19	SER	HB2	H	3.443917	0.002782635	2
131	1	19	SER	HB3	H	3.844429	0.003133102	2
132	1	19	SER	HG	H	4.631583	0.002871072	1
133	1	20	GLY	H	H	7.981909	0.004209395	1
134	1	20	GLY	HA2	H	3.784667	0.003771236	2
135	1	20	GLY	HA3	H	4.318667	0.001247219	2
136	1	21	ARG	H	H	8.196	0.001968502	1
137	1	21	ARG	HA	H	5.1027	0.0009000000	1
138	1	21	ARG	HB2	H	1.832778	0.004916588	2
139	1	21	ARG	HB3	H	1.920875	0.001363589	2
140	1	21	ARG	HG2	H	1.640462	0.002023530	2
141	1	21	ARG	HG3	H	1.78875	0.001785357	2
142	1	21	ARG	HD2	H	3.213364	0.004922540	2
143	1	21	ARG	HD3	H	3.3154	0.001959592	2
144	1	21	ARG	HE	H	7.804857	0.001124858	1
145	1	22	PRO	HA	H	4.788538	0.001823580	1
146	1	22	PRO	HB2	H	1.771833	0.001863390	2
147	1	22	PRO	HB3	H	2.353375	0.002689679	2
148	1	22	PRO	HG2	H	1.932571	0.001916630	2
149	1	22	PRO	HG3	H	1.999143	0.0009897433	2
150	1	22	PRO	HD2	H	3.658889	0.002282515	2
151	1	22	PRO	HD3	H	3.8579	0.001868154	2
152	1	23	PRO	HA	H	2.1986	0.004990658	1
153	1	23	PRO	HB2	H	0.4612143	0.004245646	2
154	1	23	PRO	HB3	H	1.427133	0.003283629	2
155	1	23	PRO	HG2	H	1.703	0.01384437	2
156	1	23	PRO	HG3	H	1.771889	0.002078699	2
157	1	23	PRO	HD2	H	3.509818	0.004018552	2
158	1	23	PRO	HD3	H	3.549556	0.001949992	2
159	1	24	PRO	HA	H	4.21175	0.002046338	1
160	1	24	PRO	HB2	H	1.955467	0.005314968	2
161	1	24	PRO	HB3	H	2.261455	0.001876342	2
162	1	24	PRO	HG2	H	1.78875	0.002106537	2
163	1	24	PRO	HG3	H	1.885143	0.003757985	2
164	1	24	PRO	HD2	H	2.8058	0.002541653	2
165	1	24	PRO	HD3	H	2.974842	0.004625594	2
166	1	25	CYS	H	H	7.676267	0.002112397	1
167	1	25	CYS	HA	H	4.128286	0.004233009	1
168	1	25	CYS	HB2	H	3.326	0.002160247	2
169	1	25	CYS	HB3	H	3.733	0.004301163	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