BMRB: 34945

Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bCC) at 310K

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: 168 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	3.981333	0.0009428090	1
2	1	1	GLU	HB2	H	2.051667	0.0004714045	2
3	1	1	GLU	HB3	H	2.116	0	2
4	1	1	GLU	HG2	H	2.356	0	2
5	1	1	GLU	HG3	H	2.356	0	2
6	1	2	GLU	HA	H	4.3072	0.001326650	1
7	1	2	GLU	HB2	H	2.001111	0.001728483	2
8	1	2	GLU	HB3	H	2.148429	0.001049781	2
9	1	2	GLU	HG2	H	2.3296	0.009057593	2
10	1	2	GLU	HG3	H	2.353125	0.001763342	2
11	1	3	GLU	H	H	8.8492	0.002315167	1
12	1	3	GLU	HA	H	4.2062	0.002712932	1
13	1	3	GLU	HB2	H	2.091	0.0008164966	2
14	1	3	GLU	HB3	H	2.091	0.0008164966	2
15	1	3	GLU	HG2	H	2.318333	0.0004714045	2
16	1	3	GLU	HG3	H	2.318333	0.0004714045	2
17	1	4	CYS	H	H	8.605667	0.002054805	1
18	1	4	CYS	HA	H	4.431125	0.001763342	1
19	1	4	CYS	HB2	H	2.91775	0.0004330127	2
20	1	4	CYS	HB3	H	3.3792	0.0007483315	2
21	1	5	VAL	H	H	7.7716	0.001019804	1
22	1	5	VAL	HA	H	3.727	0.002860388	1
23	1	5	VAL	HB	H	2.160286	0.001030158	1
24	1	5	VAL	HG11	H	0.9867857	0.004003188	2
25	1	5	VAL	HG12	H	0.9867857	0.004003188	2
26	1	5	VAL	HG13	H	0.9867857	0.004003188	2
27	1	5	VAL	HG21	H	1.0316	0.005225578	2
28	1	5	VAL	HG22	H	1.0316	0.005225578	2
29	1	5	VAL	HG23	H	1.0316	0.005225578	2
30	1	6	ARG	H	H	7.68	0.001183216	1
31	1	6	ARG	HA	H	4.0588	0.002833137	1
32	1	6	ARG	HB2	H	1.954875	0.004702061	2
33	1	6	ARG	HB3	H	1.977875	0.004166458	2
34	1	6	ARG	HG2	H	1.630143	0.001641304	2
35	1	6	ARG	HG3	H	1.75975	0.004866981	2
36	1	6	ARG	HD2	H	3.236	0.0005345225	2
37	1	6	ARG	HD3	H	3.285286	0.001030158	2
38	1	7	LEU	H	H	8.247429	0.0007284314	1
39	1	7	LEU	HA	H	4.1456	0.001113553	1
40	1	7	LEU	HB2	H	1.3422	0.0008717798	2
41	1	7	LEU	HB3	H	2.0215	0.0025	2
42	1	7	LEU	HG	H	1.873833	0.007733405	1
43	1	7	LEU	HD11	H	0.9077143	0.005118992	2
44	1	7	LEU	HD12	H	0.9077143	0.005118992	2
45	1	7	LEU	HD13	H	0.9077143	0.005118992	2
46	1	7	LEU	HD21	H	0.9077143	0.005118992	2
47	1	7	LEU	HD22	H	0.9077143	0.005118992	2
48	1	7	LEU	HD23	H	0.9077143	0.005118992	2
49	1	8	TYR	H	H	9.258722	0.001192828	1
50	1	8	TYR	HA	H	4.010286	0.002657296	1
51	1	8	TYR	HB2	H	3.238	0.002851900	2
52	1	8	TYR	HB3	H	3.238	0.002851900	2
53	1	8	TYR	HD1	H	7.001037	0.001621190	3
54	1	8	TYR	HD2	H	7.001037	0.001621190	3
55	1	8	TYR	HE1	H	6.817294	0.001993068	3
56	1	8	TYR	HE2	H	6.817294	0.001993068	3
57	1	9	ILE	H	H	8.410938	0.001344840	1
58	1	9	ILE	HA	H	3.772706	0.002864893	1
59	1	9	ILE	HB	H	2.047364	0.006595766	1
60	1	9	ILE	HG12	H	1.345818	0.002516064	2
61	1	9	ILE	HG13	H	1.932688	0.004831133	2
62	1	9	ILE	HG21	H	0.9472353	0.003020117	1
63	1	9	ILE	HG22	H	0.9472353	0.003020117	1
64	1	9	ILE	HG23	H	0.9472353	0.003020117	1
65	1	9	ILE	HD11	H	0.9194667	0.007446401	1
66	1	9	ILE	HD12	H	0.9194667	0.007446401	1
67	1	9	ILE	HD13	H	0.9194667	0.007446401	1
68	1	10	GLN	H	H	7.554889	0.001328696	1
69	1	10	GLN	HA	H	3.910417	0.0007592028	1
70	1	10	GLN	HB2	H	2.175875	0.004539755	2
71	1	10	GLN	HB3	H	2.240286	0.001484615	2
72	1	10	GLN	HG2	H	2.412143	0.005329931	2
73	1	10	GLN	HG3	H	2.442143	0.003757985	2
74	1	10	GLN	HE21	H	7.7368	0.001469694	1
75	1	10	GLN	HE22	H	6.878	0.04473254	1
76	1	11	TRP	H	H	8.188882	0.001022244	1
77	1	11	TRP	HA	H	4.243375	0.001576190	1
78	1	11	TRP	HB2	H	3.0915	0.03247178	2
79	1	11	TRP	HB3	H	3.540857	0.005865847	2
80	1	11	TRP	HD1	H	6.969688	0.001894688	1
81	1	11	TRP	HE1	H	9.536692	0.001976190	1
82	1	11	TRP	HE3	H	6.97025	0.002919047	1
83	1	11	TRP	HZ2	H	7.170133	0.001820867	1
84	1	11	TRP	HZ3	H	7.0669	0.0009433981	1
85	1	11	TRP	HH2	H	7.188231	0.003016719	1
86	1	12	LEU	H	H	8.569211	0.0008931875	1
87	1	12	LEU	HA	H	3.389182	0.003185712	1
88	1	12	LEU	HB2	H	1.369364	0.0004810457	2
89	1	12	LEU	HB3	H	2.045636	0.003310389	2
90	1	12	LEU	HG	H	1.843417	0.004172496	1
91	1	12	LEU	HD11	H	0.8476667	0.001583647	2
92	1	12	LEU	HD12	H	0.8476667	0.001583647	2
93	1	12	LEU	HD13	H	0.8476667	0.001583647	2
94	1	12	LEU	HD21	H	1.020167	0.0045	2
95	1	12	LEU	HD22	H	1.020167	0.0045	2
96	1	12	LEU	HD23	H	1.020167	0.0045	2
97	1	13	LYS	H	H	8.288938	0.001143938	1
98	1	13	LYS	HA	H	3.927333	0.006377042	1
99	1	13	LYS	HB2	H	1.938909	0.001504813	2
100	1	13	LYS	HB3	H	1.938909	0.001504813	2
101	1	13	LYS	HG2	H	1.4415	0.001118034	2
102	1	13	LYS	HG3	H	1.4415	0.001118034	2
103	1	13	LYS	HD2	H	1.579625	0.001218349	2
104	1	13	LYS	HD3	H	1.6264	0.003411744	2
105	1	13	LYS	HE2	H	2.927	0.002886751	2
106	1	13	LYS	HE3	H	2.927	0.002886751	2
107	1	14	ASP	H	H	7.852222	0.001133115	1
108	1	14	ASP	HA	H	4.56675	0.001479020	1
109	1	14	ASP	HB2	H	2.7189	0.005647123	2
110	1	14	ASP	HB3	H	2.8925	0.005852350	2
111	1	15	GLY	H	H	7.478636	0.01746307	1
112	1	15	GLY	HA2	H	3.46275	0.003832427	2
113	1	15	GLY	HA3	H	4.164333	0.001699673	2
114	1	16	GLY	H	H	8.4755	0.001118034	1
115	1	16	GLY	HA2	H	0.7356429	0.002223483	2
116	1	16	GLY	HA3	H	3.01675	0.001479020	2
117	1	17	PRO	HA	H	4.586778	0.004491418	1
118	1	17	PRO	HB2	H	2.0525	0.002291288	2
119	1	17	PRO	HB3	H	2.530143	0.002294625	2
120	1	17	PRO	HG2	H	2.150875	0.0005994789	2
121	1	17	PRO	HG3	H	2.150875	0.0005994789	2
122	1	17	PRO	HD2	H	3.331091	0.01897584	2
123	1	17	PRO	HD3	H	3.7913	0.004539824	2
124	1	18	SER	H	H	7.614667	0.001247219	1
125	1	18	SER	HA	H	4.45825	0.001089725	1
126	1	18	SER	HB2	H	3.9046	0.001743560	2
127	1	18	SER	HB3	H	3.944	0.003391165	2
128	1	19	SER	H	H	8.14775	0.001198958	1
129	1	19	SER	HA	H	4.151333	0.0009428090	1
130	1	19	SER	HB2	H	3.493636	0.006138888	2
131	1	19	SER	HB3	H	3.866222	0.002199888	2
132	1	19	SER	HG	H	4.654333	0.003399346	1
133	1	20	GLY	H	H	7.82375	0.001479020	1
134	1	20	GLY	HA2	H	3.785333	0.0009428090	2
135	1	20	GLY	HA3	H	4.292667	0.001885618	2
136	1	21	ARG	H	H	8.0925	0.002565801	1
137	1	21	ARG	HA	H	5.01675	0.001299038	1
138	1	21	ARG	HB2	H	1.7991	0.008419620	2
139	1	21	ARG	HB3	H	1.8828	0.001989975	2
140	1	21	ARG	HG2	H	1.656444	0.002216660	2
141	1	21	ARG	HG3	H	1.656444	0.002216660	2
142	1	21	ARG	HD2	H	3.243714	0.001979487	2
143	1	21	ARG	HD3	H	3.311857	0.0009897433	2
144	1	22	PRO	HA	H	4.7465	0.002061553	1
145	1	22	PRO	HB2	H	1.7775	0.0007071068	2
146	1	22	PRO	HB3	H	2.311571	0.002381905	2
147	1	22	PRO	HG2	H	1.932167	0.0003726780	2
148	1	22	PRO	HG3	H	2.0015	0.001802776	2
149	1	22	PRO	HD2	H	3.641667	0.002494438	2
150	1	22	PRO	HD3	H	3.845111	0.002182987	2
151	1	23	PRO	HA	H	2.275615	0.001777572	1
152	1	23	PRO	HB2	H	0.5805333	0.002729265	2
153	1	23	PRO	HB3	H	1.424818	0.002622219	2
154	1	23	PRO	HG2	H	1.651333	0.005944185	2
155	1	23	PRO	HG3	H	1.780667	0.005656854	2
156	1	23	PRO	HD2	H	3.467545	0.003257541	2
157	1	23	PRO	HD3	H	3.514833	0.002192158	2
158	1	24	PRO	HA	H	4.190714	0.0004517540	1
159	1	24	PRO	HB2	H	1.909125	0.005882973	2
160	1	24	PRO	HB3	H	2.21175	0.005539630	2
161	1	24	PRO	HG2	H	1.79925	0.005425634	2
162	1	24	PRO	HG3	H	1.819062	0.01045508	2
163	1	24	PRO	HD2	H	2.739133	0.005524089	2
164	1	24	PRO	HD3	H	2.908882	0.006258005	2
165	1	25	CYS	H	H	7.425143	0.001551826	1
166	1	25	CYS	HA	H	4.154333	0.004027682	1
167	1	25	CYS	HB2	H	3.284857	0.0006388766	2
168	1	25	CYS	HB3	H	3.7006	0.0008000000	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