BMRB: 30893

NMR Structure of Schistocin-3 antimicrobial peptide in presence of DPC-d38 micelles

Authors

Santos, B.P.O., de Magalhaes, M.T.Q.

Assembly

GLY-ILE-LEU-ASP-ILE-LYS-ASN-LYS-VAL-SER-ASN-LEU-PHE-NH2

Entity

1. GLY-ILE-LEU-ASP-ILE-LYS-ASN-LYS-VAL-SER-ASN-LEU-PHE-NH2 (polymer, Thiol state: not present), 14 monomers, 1458.724 Da Detail

GILDIKNKVS NLFX

Formula weight

1458.724 Da

Source organism

Schistosoma bovis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 97, ¹³C: 41 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	GLY	HA2	H	3.8947
2	1	1	GLY	HA3	H	3.8911
3	1	1	GLY	CA	C	43.4858
4	1	2	ILE	H	H	9.3706
5	1	2	ILE	HA	H	3.8985
6	1	2	ILE	HB	H	1.8936
7	1	2	ILE	HG12	H	1.5631
8	1	2	ILE	HG13	H	1.2894
9	1	2	ILE	HG21	H	0.9495
10	1	2	ILE	HG22	H	0.9495
11	1	2	ILE	HG23	H	0.9495
12	1	2	ILE	CA	C	63.9326
13	1	2	ILE	CB	C	38.1766
14	1	2	ILE	CG1	C	28.7517
15	1	2	ILE	CG2	C	17.9915
16	1	3	LEU	H	H	8.6658
17	1	3	LEU	HA	H	4.0618
18	1	3	LEU	HB2	H	1.7007
19	1	3	LEU	HB3	H	1.5588
20	1	3	LEU	HD11	H	0.8584
21	1	3	LEU	HD12	H	0.8584
22	1	3	LEU	HD13	H	0.8584
23	1	3	LEU	HD21	H	0.9212
24	1	3	LEU	HD22	H	0.9212
25	1	3	LEU	HD23	H	0.9212
26	1	3	LEU	CA	C	57.4751
27	1	3	LEU	CB	C	40.9248
28	1	3	LEU	CD1	C	23.7136
29	1	3	LEU	CD2	C	24.8440
30	1	4	ASP	H	H	7.7148
31	1	4	ASP	HA	H	4.4775
32	1	4	ASP	HB2	H	2.7696
33	1	4	ASP	HB3	H	2.7696
34	1	4	ASP	CA	C	55.7447
35	1	4	ASP	CB	C	40.7440
36	1	5	ILE	H	H	7.7254
37	1	5	ILE	HA	H	3.7532
38	1	5	ILE	HB	H	2.0274
39	1	5	ILE	HG12	H	1.6508
40	1	5	ILE	HG13	H	0.8863
41	1	5	ILE	HG21	H	0.8841
42	1	5	ILE	HG22	H	0.8841
43	1	5	ILE	HG23	H	0.8841
44	1	5	ILE	CA	C	64.2982
45	1	5	ILE	CB	C	37.7988
46	1	5	ILE	CG1	C	28.7365
47	1	5	ILE	CG2	C	17.8345
48	1	6	LYS	H	H	8.2772
49	1	6	LYS	HA	H	3.7748
50	1	6	LYS	HB2	H	1.9951
51	1	6	LYS	HB3	H	1.8431
52	1	6	LYS	HG2	H	1.4277
53	1	6	LYS	HG3	H	1.4138
54	1	6	LYS	HD2	H	1.6553
55	1	6	LYS	HD3	H	1.6553
56	1	6	LYS	HE2	H	2.8601
57	1	6	LYS	HE3	H	2.8601
58	1	6	LYS	CA	C	60.5138
59	1	6	LYS	CB	C	32.2712
60	1	7	ASN	H	H	8.1657
61	1	7	ASN	HA	H	4.4726
62	1	7	ASN	HB2	H	2.8835
63	1	7	ASN	HB3	H	2.8316
64	1	7	ASN	HD21	H	6.8554
65	1	7	ASN	HD22	H	7.6144
66	1	7	ASN	CA	C	56.1738
67	1	7	ASN	CB	C	41.9677
68	1	8	LYS	H	H	7.8848
69	1	8	LYS	HA	H	4.1362
70	1	8	LYS	HB2	H	2.0007
71	1	8	LYS	HB3	H	2.0007
72	1	8	LYS	HG2	H	1.5070
73	1	8	LYS	HG3	H	1.5426
74	1	8	LYS	HD2	H	1.6728
75	1	8	LYS	HD3	H	1.6728
76	1	8	LYS	CA	C	58.8431
77	1	8	LYS	CB	C	32.6371
78	1	8	LYS	CG	C	25.2734
79	1	8	LYS	CD	C	29.4775
80	1	9	VAL	H	H	8.1288
81	1	9	VAL	HA	H	3.7585
82	1	9	VAL	HB	H	2.2257
83	1	9	VAL	HG11	H	0.9992
84	1	9	VAL	HG12	H	0.9992
85	1	9	VAL	HG13	H	0.9992
86	1	9	VAL	HG21	H	1.0379
87	1	9	VAL	HG22	H	1.0379
88	1	9	VAL	HG23	H	1.0379
89	1	9	VAL	CA	C	65.8913
90	1	9	VAL	CB	C	31.7864
91	1	9	VAL	CG1	C	22.1455
92	1	9	VAL	CG2	C	22.7306
93	1	10	SER	H	H	8.2773
94	1	10	SER	HA	H	4.1249
95	1	10	SER	HB2	H	3.9911
96	1	10	SER	HB3	H	3.9509
97	1	10	SER	CA	C	62.1128
98	1	10	SER	CB	C	62.9849
99	1	11	ASN	H	H	7.8801
100	1	11	ASN	HA	H	4.5109
101	1	11	ASN	HB2	H	2.8735
102	1	11	ASN	HB3	H	2.8051
103	1	11	ASN	HD21	H	6.8663
104	1	11	ASN	HD22	H	7.7177
105	1	11	ASN	CA	C	55.2063
106	1	11	ASN	CB	C	38.4588
107	1	12	LEU	H	H	7.7296
108	1	12	LEU	HA	H	4.0111
109	1	12	LEU	HB2	H	1.6393
110	1	12	LEU	HB3	H	1.6393
111	1	12	LEU	HG	H	1.2011
112	1	12	LEU	HD11	H	0.7424
113	1	12	LEU	HD12	H	0.7424
114	1	12	LEU	HD13	H	0.7424
115	1	12	LEU	HD21	H	0.8177
116	1	12	LEU	HD22	H	0.8177
117	1	12	LEU	HD23	H	0.8177
118	1	12	LEU	CA	C	57.0413
119	1	12	LEU	CB	C	42.2940
120	1	12	LEU	CG	C	24.3836
121	1	12	LEU	CD1	C	23.8230
122	1	12	LEU	CD2	C	25.3127
123	1	13	PHE	H	H	7.5316
124	1	13	PHE	HA	H	4.4290
125	1	13	PHE	HB2	H	3.2881
126	1	13	PHE	HB3	H	2.8772
127	1	13	PHE	HD1	H	7.2953
128	1	13	PHE	HD2	H	7.2953
129	1	13	PHE	HE1	H	7.1519
130	1	13	PHE	HE2	H	7.1519
131	1	13	PHE	HZ	H	7.0350
132	1	13	PHE	CA	C	58.1090
133	1	13	PHE	CB	C	40.1153
134	1	13	PHE	CD1	C	132.0816
135	1	13	PHE	CE1	C	130.7483
136	1	13	PHE	CZ	C	128.8194
137	1	14	NH2	HN1	H	7.1541
138	1	14	NH2	HN2	H	7.3584

Release date

2021-04-14

Citation

Schistocins: Novel antimicrobial peptides encrypted in the Schistosoma mansoni Kunitz Inhibitor SmKI-1
Santos, B., Alves, E., Ferreira, C.S., Ferreira-Silva, A., Goes-Neto, A., Verly, R.M., Liao, L.M., Oliveira, S.C., de Magalhaes, M.
Biochim. Biophys. Acta. Gen. Subj. (2021), 1865, 129989-129989, PubMed 34389467 , DOI 10.1016/j.bbagen.2021.129989 , Abstract

Experiments performed 3 experiments Detail