BMRB: 34944

Trp-cage fortified Tc5b-Exenatide chimera with disulfide bond cyclization (Ex-4-Tc5bCC) at 299K

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	3.963333	0.0004714045	1
2	1	1	GLU	HB2	H	2.0505	0.0015	2
3	1	1	GLU	HB3	H	2.0995	0.0005000000	2
4	1	1	GLU	HG2	H	2.349333	0.0004714045	2
5	1	1	GLU	HG3	H	2.349333	0.0004714045	2
6	1	2	GLU	HA	H	4.2965	0.001607275	1
7	1	2	GLU	HB2	H	2.0009	0.001513275	2
8	1	2	GLU	HB3	H	2.151667	0.002357023	2
9	1	2	GLU	HG2	H	2.32975	0.001738054	2
10	1	2	GLU	HG3	H	2.36825	0.0004330127	2
11	1	3	GLU	H	H	8.917833	0.001863390	1
12	1	3	GLU	HA	H	4.226	0.02594010	1
13	1	3	GLU	HB2	H	2.095	0.0008164966	2
14	1	3	GLU	HB3	H	2.095	0.0008164966	2
15	1	3	GLU	HG2	H	2.3188	0.0007483315	2
16	1	3	GLU	HG3	H	2.3188	0.0007483315	2
17	1	4	CYS	H	H	8.6532	0.002227106	1
18	1	4	CYS	HA	H	4.429167	0.002074983	1
19	1	4	CYS	HB2	H	2.916125	0.001165922	2
20	1	4	CYS	HB3	H	3.376333	0.001490712	2
21	1	5	VAL	H	H	7.779	0.001362770	1
22	1	5	VAL	HA	H	3.7189	0.002879236	1
23	1	5	VAL	HB	H	2.160333	0.001333333	1
24	1	5	VAL	HG11	H	0.9866667	0.004371626	2
25	1	5	VAL	HG12	H	0.9866667	0.004371626	2
26	1	5	VAL	HG13	H	0.9866667	0.004371626	2
27	1	5	VAL	HG21	H	1.031842	0.003543165	2
28	1	5	VAL	HG22	H	1.031842	0.003543165	2
29	1	5	VAL	HG23	H	1.031842	0.003543165	2
30	1	6	ARG	H	H	7.741571	0.001293626	1
31	1	6	ARG	HA	H	4.057333	0.001659987	1
32	1	6	ARG	HB2	H	1.9485	0.0009574271	2
33	1	6	ARG	HB3	H	1.9819	0.002211334	2
34	1	6	ARG	HG2	H	1.623182	0.0005749596	2
35	1	6	ARG	HG3	H	1.7569	0.0009433981	2
36	1	6	ARG	HD2	H	3.231	0.001936492	2
37	1	6	ARG	HD3	H	3.289125	0.002368412	2
38	1	7	LEU	H	H	8.341067	0.001388844	1
39	1	7	LEU	HA	H	4.146083	0.002871072	1
40	1	7	LEU	HB2	H	1.334	0.001341641	2
41	1	7	LEU	HB3	H	2.026143	0.0006388766	2
42	1	7	LEU	HG	H	1.877	0.004527693	1
43	1	7	LEU	HD11	H	0.9075385	0.003565117	2
44	1	7	LEU	HD12	H	0.9075385	0.003565117	2
45	1	7	LEU	HD13	H	0.9075385	0.003565117	2
46	1	7	LEU	HD21	H	0.9075385	0.003565117	2
47	1	7	LEU	HD22	H	0.9075385	0.003565117	2
48	1	7	LEU	HD23	H	0.9075385	0.003565117	2
49	1	8	TYR	H	H	9.319111	0.0009362389	1
50	1	8	TYR	HA	H	4.000467	0.002963481	1
51	1	8	TYR	HB2	H	3.241692	0.001065877	2
52	1	8	TYR	HB3	H	3.241692	0.001065877	2
53	1	8	TYR	HD1	H	7.001419	0.001809905	3
54	1	8	TYR	HD2	H	7.001419	0.001809905	3
55	1	8	TYR	HE1	H	6.820136	0.001937558	3
56	1	8	TYR	HE2	H	6.820136	0.001937558	3
57	1	9	ILE	H	H	8.449722	0.002206192	1
58	1	9	ILE	HA	H	3.771611	0.01049941	1
59	1	9	ILE	HB	H	2.045067	0.003434466	1
60	1	9	ILE	HG12	H	1.34	0.001253566	2
61	1	9	ILE	HG13	H	1.947267	0.002719477	2
62	1	9	ILE	HG21	H	0.9493529	0.001907915	1
63	1	9	ILE	HG22	H	0.9493529	0.001907915	1
64	1	9	ILE	HG23	H	0.9493529	0.001907915	1
65	1	9	ILE	HD11	H	0.9248571	0.004823412	1
66	1	9	ILE	HD12	H	0.9248571	0.004823412	1
67	1	9	ILE	HD13	H	0.9248571	0.004823412	1
68	1	10	GLN	H	H	7.570421	0.001872679	1
69	1	10	GLN	HA	H	3.908583	0.001753964	1
70	1	10	GLN	HB2	H	2.161917	0.002956866	2
71	1	10	GLN	HB3	H	2.2395	0.004455334	2
72	1	10	GLN	HG2	H	2.401714	0.002864277	2
73	1	10	GLN	HG3	H	2.450143	0.0008329931	2
74	1	10	GLN	HE21	H	7.808	0.002000000	1
75	1	10	GLN	HE22	H	6.9422	0.001166190	1
76	1	11	TRP	H	H	8.22525	0.001198958	1
77	1	11	TRP	HA	H	4.244875	0.002315032	1
78	1	11	TRP	HB2	H	3.089938	0.01642966	2
79	1	11	TRP	HB3	H	3.534786	0.003384388	2
80	1	11	TRP	HD1	H	6.958688	0.0009164299	1
81	1	11	TRP	HE1	H	9.568588	0.001784206	1
82	1	11	TRP	HE3	H	6.9345	0.007200694	1
83	1	11	TRP	HZ2	H	7.158867	0.001627541	1
84	1	11	TRP	HZ3	H	7.077857	0.001245400	1
85	1	11	TRP	HH2	H	7.1924	0.001854724	1
86	1	12	LEU	H	H	8.585111	0.001486565	1
87	1	12	LEU	HA	H	3.392643	0.007256594	1
88	1	12	LEU	HB2	H	1.3595	0.005188127	2
89	1	12	LEU	HB3	H	2.063154	0.002824240	2
90	1	12	LEU	HG	H	1.849214	0.002076349	1
91	1	12	LEU	HD11	H	0.8543913	0.001950231	2
92	1	12	LEU	HD12	H	0.8543913	0.001950231	2
93	1	12	LEU	HD13	H	0.8543913	0.001950231	2
94	1	12	LEU	HD21	H	1.034217	0.001586808	2
95	1	12	LEU	HD22	H	1.034217	0.001586808	2
96	1	12	LEU	HD23	H	1.034217	0.001586808	2
97	1	13	LYS	H	H	8.289765	0.0008065476	1
98	1	13	LYS	HA	H	3.925	0.006855655	1
99	1	13	LYS	HB2	H	1.945571	0.001678191	2
100	1	13	LYS	HB3	H	1.945571	0.001678191	2
101	1	13	LYS	HG2	H	1.441714	0.001030158	2
102	1	13	LYS	HG3	H	1.441714	0.001030158	2
103	1	13	LYS	HD2	H	1.579889	0.002233306	2
104	1	13	LYS	HD3	H	1.6262	0.0024	2
105	1	13	LYS	HE2	H	2.925571	0.002555506	2
106	1	13	LYS	HE3	H	2.925571	0.002555506	2
107	1	14	ASP	H	H	7.911125	0.002847696	1
108	1	14	ASP	HA	H	4.54875	0.001479020	1
109	1	14	ASP	HB2	H	2.733	0.006649979	2
110	1	14	ASP	HB3	H	2.9109	0.001640122	2
111	1	15	GLY	H	H	7.506357	0.003014421	1
112	1	15	GLY	HA2	H	3.456	0.002121320	2
113	1	15	GLY	HA3	H	4.172571	0.001178030	2
114	1	16	GLY	H	H	8.532077	0.001542303	1
115	1	16	GLY	HA2	H	0.65425	0.001233221	2
116	1	16	GLY	HA3	H	3.055375	0.001576190	2
117	1	17	PRO	HA	H	4.605889	0.001791613	1
118	1	17	PRO	HB2	H	2.054286	0.001484615	2
119	1	17	PRO	HB3	H	2.533857	0.001551826	2
120	1	17	PRO	HG2	H	2.166	0.002309401	2
121	1	17	PRO	HG3	H	2.166	0.002309401	2
122	1	17	PRO	HD2	H	3.3783	0.003348134	2
123	1	17	PRO	HD3	H	3.8163	0.005119570	2
124	1	18	SER	H	H	7.645	0.003316625	1
125	1	18	SER	HA	H	4.4692	0.002561250	1
126	1	18	SER	HB2	H	3.909667	0.003496029	2
127	1	18	SER	HB3	H	3.945667	0.001795055	2
128	1	19	SER	H	H	8.1897	0.001900000	1
129	1	19	SER	HA	H	4.1364	0.001854724	1
130	1	19	SER	HB2	H	3.4735	0.001284523	2
131	1	19	SER	HB3	H	3.854091	0.002065058	2
132	1	19	SER	HG	H	4.7104	0.002059126	1
133	1	20	GLY	H	H	7.868143	0.002294625	1
134	1	20	GLY	HA2	H	3.782667	0.0009428090	2
135	1	20	GLY	HA3	H	4.303333	0.001699673	2
136	1	21	ARG	H	H	8.128417	0.003252136	1
137	1	21	ARG	HA	H	5.043556	0.002314741	1
138	1	21	ARG	HB2	H	1.8042	0.005528110	2
139	1	21	ARG	HB3	H	1.893667	0.001632993	2
140	1	21	ARG	HG2	H	1.64875	0.002586020	2
141	1	21	ARG	HG3	H	1.64875	0.002586020	2
142	1	21	ARG	HD2	H	3.235143	0.0009897433	2
143	1	21	ARG	HD3	H	3.308571	0.001590790	2
144	1	22	PRO	HA	H	4.754545	0.01290781	1
145	1	22	PRO	HB2	H	1.776	0.002260777	2
146	1	22	PRO	HB3	H	2.322222	0.002298685	2
147	1	22	PRO	HG2	H	1.9255	0.004425306	2
148	1	22	PRO	HG3	H	2.000833	0.001950783	2
149	1	22	PRO	HD2	H	3.6475	0.002645751	2
150	1	22	PRO	HD3	H	3.8471	0.003176476	2
151	1	23	PRO	HA	H	2.235133	0.001707500	1
152	1	23	PRO	HB2	H	0.5370667	0.001982142	2
153	1	23	PRO	HB3	H	1.4228	0.002925748	2
154	1	23	PRO	HG2	H	1.662545	0.002349609	2
155	1	23	PRO	HG3	H	1.7735	0.001414214	2
156	1	23	PRO	HD2	H	3.472909	0.002466302	2
157	1	23	PRO	HD3	H	3.518	0.002144761	2
158	1	24	PRO	HA	H	4.192167	0.0006871843	1
159	1	24	PRO	HB2	H	1.919286	0.002185294	2
160	1	24	PRO	HB3	H	2.228	0.004	2
161	1	24	PRO	HG3	H	1.834	0.002374103	2
162	1	24	PRO	HD2	H	2.753562	0.003622305	2
163	1	24	PRO	HD3	H	2.924111	0.001629209	2
164	1	25	CYS	H	H	7.498364	0.001067940	1
165	1	25	CYS	HA	H	4.146	0.008860023	1
166	1	25	CYS	HB2	H	3.2902	0.0007483315	2
167	1	25	CYS	HB3	H	3.727429	0.001178030	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