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BMRB: 34756

8B4R

Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, monomeric form

Authors

Mironov, P.A., Reznikova, O.V., Paramonov, A.S., Shenkarev, Z.O.

Assembly

BRICHOS domain-containing protein

Entity

1. BRICHOS domain-containing protein (polymer, Thiol state: all disulfide bound), 20 monomers, 2383.847 Da Detail

SPRVCIRVCR NGVCYRRCWG

Formula weight

2383.847 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS18:SG
2	disulfide	sing	1:CYS9:SG	1:CYS14:SG

Source organism

Capitella teleta

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 113, ¹³C: 29, ¹⁵N: 21 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	SER	HA	H	4.033	0.020	1
2	1	1	SER	HB2	H	3.873	0.020	2
3	1	1	SER	HB3	H	3.707	0.020	2
4	1	2	PRO	HA	H	4.751	0.020	1
5	1	2	PRO	HB2	H	2.203	0.020	2
6	1	2	PRO	HB3	H	1.810	0.020	2
7	1	2	PRO	HG2	H	1.962	0.020	2
8	1	2	PRO	HG3	H	1.962	0.020	2
9	1	2	PRO	CB	C	34.447	0.400	1
10	1	2	PRO	CG	C	29.483	0.400	1
11	1	3	ARG	H	H	8.190	0.020	1
12	1	3	ARG	HA	H	4.766	0.020	1
13	1	3	ARG	HG3	H	1.666	0.020	2
14	1	3	ARG	HE	H	7.351	0.020	1
15	1	3	ARG	CG	C	29.497	0.400	1
16	1	3	ARG	N	N	121.630	0.400	1
17	1	4	VAL	H	H	8.374	0.020	1
18	1	4	VAL	HA	H	5.351	0.020	1
19	1	4	VAL	HB	H	2.079	0.020	1
20	1	4	VAL	HG11	H	0.981	0.020	2
21	1	4	VAL	HG12	H	0.981	0.020	2
22	1	4	VAL	HG13	H	0.981	0.020	2
23	1	4	VAL	HG21	H	1.069	0.020	2
24	1	4	VAL	HG22	H	1.069	0.020	2
25	1	4	VAL	HG23	H	1.069	0.020	2
26	1	4	VAL	CB	C	36.784	0.400	1
27	1	4	VAL	CG1	C	23.950	0.400	2
28	1	4	VAL	CG2	C	23.332	0.400	2
29	1	4	VAL	N	N	120.113	0.400	1
30	1	5	CYS	H	H	8.431	0.020	1
31	1	5	CYS	HA	H	5.638	0.020	1
32	1	5	CYS	HB2	H	2.640	0.020	2
33	1	5	CYS	HB3	H	3.027	0.020	2
34	1	5	CYS	CB	C	50.739	0.400	1
35	1	5	CYS	N	N	122.899	0.400	1
36	1	6	ILE	H	H	8.958	0.020	1
37	1	6	ILE	HA	H	5.242	0.020	1
38	1	6	ILE	HB	H	1.823	0.020	1
39	1	6	ILE	CB	C	33.830	0.400	1
40	1	6	ILE	N	N	118.967	0.400	1
41	1	7	ARG	H	H	8.182	0.020	1
42	1	7	ARG	HA	H	5.387	0.020	1
43	1	7	ARG	HB2	H	1.516	0.020	2
44	1	7	ARG	HB3	H	1.797	0.020	2
45	1	7	ARG	HD2	H	3.092	0.020	2
46	1	7	ARG	HD3	H	3.092	0.020	2
47	1	7	ARG	CB	C	34.421	0.400	1
48	1	7	ARG	CD	C	46.022	0.400	1
49	1	7	ARG	N	N	125.385	0.400	1
50	1	8	VAL	H	H	8.776	0.020	1
51	1	8	VAL	HA	H	5.334	0.020	1
52	1	8	VAL	HB	H	2.047	0.020	1
53	1	8	VAL	HG11	H	0.968	0.020	2
54	1	8	VAL	HG12	H	0.968	0.020	2
55	1	8	VAL	HG13	H	0.968	0.020	2
56	1	8	VAL	HG21	H	1.049	0.020	2
57	1	8	VAL	HG22	H	1.049	0.020	2
58	1	8	VAL	HG23	H	1.049	0.020	2
59	1	8	VAL	CB	C	37.322	0.400	1
60	1	8	VAL	CG1	C	22.929	0.400	2
61	1	8	VAL	CG2	C	23.359	0.400	2
62	1	8	VAL	N	N	123.366	0.400	1
63	1	9	CYS	H	H	8.751	0.020	1
64	1	9	CYS	HA	H	5.806	0.020	1
65	1	9	CYS	HB2	H	2.729	0.020	2
66	1	9	CYS	HB3	H	3.127	0.020	2
67	1	9	CYS	CB	C	39.684	0.400	1
68	1	9	CYS	N	N	123.949	0.400	1
69	1	10	ARG	H	H	9.025	0.020	1
70	1	10	ARG	HA	H	4.517	0.020	1
71	1	10	ARG	HB2	H	1.836	0.020	2
72	1	10	ARG	HB3	H	1.681	0.020	2
73	1	10	ARG	HG2	H	1.584	0.020	2
74	1	10	ARG	HG3	H	1.542	0.020	2
75	1	10	ARG	HD2	H	3.148	0.020	2
76	1	10	ARG	HD3	H	3.148	0.020	2
77	1	10	ARG	HE	H	7.719	0.020	1
78	1	10	ARG	CB	C	35.522	0.400	1
79	1	10	ARG	CG	C	29.451	0.400	1
80	1	10	ARG	CD	C	45.651	0.400	1
81	1	10	ARG	N	N	122.022	0.400	1
82	1	11	ASN	H	H	9.544	0.020	1
83	1	11	ASN	HA	H	4.374	0.020	1
84	1	11	ASN	HD21	H	7.621	0.020	2
85	1	11	ASN	HD22	H	6.874	0.020	2
86	1	11	ASN	N	N	124.695	0.400	1
87	1	11	ASN	ND2	N	112.555	0.400	1
88	1	12	GLY	H	H	8.621	0.020	1
89	1	12	GLY	N	N	103.690	0.400	1
90	1	13	VAL	H	H	7.722	0.020	1
91	1	13	VAL	HA	H	4.201	0.020	1
92	1	13	VAL	HB	H	2.056	0.020	1
93	1	13	VAL	HG11	H	0.913	0.020	2
94	1	13	VAL	HG12	H	0.913	0.020	2
95	1	13	VAL	HG13	H	0.913	0.020	2
96	1	13	VAL	HG21	H	0.781	0.020	2
97	1	13	VAL	HG22	H	0.781	0.020	2
98	1	13	VAL	HG23	H	0.781	0.020	2
99	1	13	VAL	CA	C	63.547	0.400	1
100	1	13	VAL	CB	C	35.871	0.400	1
101	1	13	VAL	CG1	C	22.894	0.400	2
102	1	13	VAL	CG2	C	17.563	0.400	2
103	1	13	VAL	N	N	122.142	0.400	1
104	1	14	CYS	H	H	8.296	0.020	1
105	1	14	CYS	HA	H	5.486	0.020	1
106	1	14	CYS	HB2	H	2.892	0.020	2
107	1	14	CYS	HB3	H	2.504	0.020	2
108	1	14	CYS	CB	C	49.626	0.400	1
109	1	14	CYS	N	N	121.772	0.400	1
110	1	15	TYR	H	H	9.165	0.020	1
111	1	15	TYR	HA	H	4.690	0.020	1
112	1	15	TYR	HB2	H	2.937	0.020	2
113	1	15	TYR	HB3	H	2.789	0.020	2
114	1	15	TYR	HD1	H	7.048	0.020	1
115	1	15	TYR	HD2	H	7.048	0.020	1
116	1	15	TYR	HE1	H	6.695	0.020	1
117	1	15	TYR	HE2	H	6.695	0.020	1
118	1	15	TYR	CB	C	43.325	0.400	1
119	1	15	TYR	N	N	123.633	0.400	1
120	1	16	ARG	H	H	8.396	0.020	1
121	1	16	ARG	HA	H	5.427	0.020	1
122	1	16	ARG	HB2	H	1.496	0.020	2
123	1	16	ARG	HB3	H	1.697	0.020	2
124	1	16	ARG	HG2	H	1.402	0.020	2
125	1	16	ARG	HG3	H	1.519	0.020	2
126	1	16	ARG	CB	C	35.764	0.400	1
127	1	16	ARG	N	N	123.531	0.400	1
128	1	17	ARG	H	H	8.466	0.020	1
129	1	17	ARG	HA	H	4.342	0.020	1
130	1	17	ARG	HB3	H	1.017	0.020	2
131	1	17	ARG	HG2	H	1.270	0.020	2
132	1	17	ARG	HG3	H	1.202	0.020	2
133	1	17	ARG	HD2	H	2.996	0.020	2
134	1	17	ARG	HD3	H	2.996	0.020	2
135	1	17	ARG	HE	H	7.394	0.020	1
136	1	17	ARG	CG	C	29.403	0.400	1
137	1	17	ARG	CD	C	46.056	0.400	1
138	1	17	ARG	N	N	125.095	0.400	1
139	1	17	ARG	NE	N	84.913	0.400	1
140	1	18	CYS	H	H	8.263	0.020	1
141	1	18	CYS	HA	H	5.709	0.020	1
142	1	18	CYS	HB2	H	2.781	0.020	2
143	1	18	CYS	HB3	H	2.781	0.020	2
144	1	18	CYS	CB	C	50.898	0.400	1
145	1	18	CYS	N	N	120.408	0.400	1
146	1	19	TRP	H	H	9.288	0.020	1
147	1	19	TRP	HA	H	4.808	0.020	1
148	1	19	TRP	HB2	H	3.241	0.020	2
149	1	19	TRP	HB3	H	3.042	0.020	2
150	1	19	TRP	HD1	H	7.357	0.020	1
151	1	19	TRP	HE1	H	10.216	0.020	1
152	1	19	TRP	HE3	H	7.501	0.020	1
153	1	19	TRP	HZ2	H	7.260	0.020	1
154	1	19	TRP	HZ3	H	6.878	0.020	1
155	1	19	TRP	HH2	H	6.800	0.020	1
156	1	19	TRP	CB	C	34.971	0.400	1
157	1	19	TRP	N	N	123.136	0.400	1
158	1	19	TRP	NE1	N	129.469	0.400	1
159	1	20	GLY	H	H	8.314	0.020	1
160	1	20	GLY	HA2	H	4.060	0.020	2
161	1	20	GLY	HA3	H	3.517	0.020	2
162	1	20	GLY	CA	C	48.362	0.400	1
163	1	20	GLY	N	N	116.996	0.400	1

Release date

2022-10-25

Citation

Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, monomeric form
Mironov, P.A., Paramonov, A.S., Reznikova, O.V., Shenkarev, Z.O.

Related entities 1. BRICHOS domain-containing protein, : 1 : 2 : 12 entities Detail

Experiments performed 7 experiments Detail

1 2D NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 5.4, Details 0.84 mM capitellacin, 10 % [U-99% 2H] D2O, 100 % water, 168 mM DPC, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
4	capitellacin	natural abundance	0.84 mM
5	D2O	[U-99% 2H]	10 %
6	DPC	natural abundance	168 mM
7	water	natural abundance	100 %

2 2D TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	capitellacin	natural abundance	0.84 mM
5	D2O	[U-99% 2H]	10 %
6	DPC	natural abundance	168 mM
7	water	natural abundance	100 %

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	capitellacin	natural abundance	0.84 mM
5	D2O	[U-99% 2H]	10 %
6	DPC	natural abundance	168 mM
7	water	natural abundance	100 %

4 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	capitellacin	natural abundance	0.84 mM
5	D2O	[U-99% 2H]	10 %
6	DPC	natural abundance	168 mM
7	water	natural abundance	100 %

5 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 5.4, Details 0.07 mM [U-15N] capitellacin, 5 % [U-99% 2H] D2O, 14 mM DPC, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	capitellacin	[U-15N]	0.07 mM
2	D2O	[U-99% 2H]	5 %
3	DPC	natural abundance	14 mM

6 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 5.4, Details 0.07 mM [U-15N] capitellacin, 5 % [U-99% 2H] D2O, 14 mM DPC, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	capitellacin	[U-15N]	0.07 mM
2	D2O	[U-99% 2H]	5 %
3	DPC	natural abundance	14 mM

7 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 5.4, Details 0.07 mM [U-15N] capitellacin, 5 % [U-99% 2H] D2O, 14 mM DPC, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	capitellacin	[U-15N]	0.07 mM
2	D2O	[U-99% 2H]	5 %
3	DPC	natural abundance	14 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34756_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:5:CYS:SG	1:18:CYS:SG	oxidized, CB 50.739 ppm	oxidized, CB 50.898 ppm	n/a
1:9:CYS:SG	1:14:CYS:SG	oxidized, CB 39.684 ppm	oxidized, CB 49.626 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34756_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	163		100.0 (chain: 1, length: 20)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 20, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 113
  - ¹³C chemical shifts: 29
  - ¹⁵N chemical shifts: 21
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	124	101	81.5
¹³C chemical shifts	88	29	33.0
¹⁵N chemical shifts	26	21	80.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	38	92.7
¹³C chemical shifts	40	2	5.0
¹⁵N chemical shifts	19	18	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	83	63	75.9
¹³C chemical shifts	48	27	56.2
¹⁵N chemical shifts	7	3	42.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	6	75.0
¹³C chemical shifts	8	6	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	10	100.0
¹³C chemical shifts	9	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords ANTIMICROBIAL PROTEIN, BETA-HAIRPIN, MONOMER, PROTEIN

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Found 1 Document (0.449 seconds)

BMRB: 34756

Related entities 1. BRICHOS domain-containing protein, : 1 : 2 : 12 entities Detail

Experiments performed 7 experiments Detail

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Sample

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Chemical shift validation 3 contents Detail