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Found 1 Document (0.344 seconds)

BMRB: 31170

Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki

Authors

Agarwal, V., McShan, A.C., Zhong, W.

Assembly

Halichondamide A

Entity

1. Halichondamide A (polymer, Thiol state: all disulfide bound), 11 monomers, 1326.671 Da Detail

CPWIIWCCLS C

Formula weight

1326.671 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS8:SG
2	disulfide	sing	1:CYS7:SG	1:CYS11:SG

Source organism

Halichondria bowerbanki

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 76, ¹³C: 42, ¹⁵N: 8 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	CYS	H	H	8.293	0.000
2	1	1	CYS	HA	H	4.761	0.000
3	1	1	CYS	HB2	H	2.741	0.206	2
4	1	1	CYS	HB3	H	2.741	0.206	2
5	1	1	CYS	CA	C	49.459	0.000
6	1	1	CYS	CB	C	38.986	0.024
7	1	1	CYS	N	N	123.715	0.000
8	1	2	PRO	HA	H	4.324	0.000
9	1	2	PRO	HB2	H	1.816	0.209	2
10	1	2	PRO	HB3	H	1.816	0.209	2
11	1	2	PRO	HG2	H	1.204	0.344	2
12	1	2	PRO	HG3	H	1.204	0.344	2
13	1	2	PRO	HD2	H	2.850	0.409	2
14	1	2	PRO	HD3	H	2.850	0.409	2
15	1	2	PRO	CA	C	60.928	0.000
16	1	2	PRO	CB	C	29.917	0.030
17	1	2	PRO	CG	C	20.955	0.032
18	1	2	PRO	CD	C	45.238	0.003
19	1	3	TRP	HA	H	4.275	0.000
20	1	3	TRP	HB2	H	3.117	0.117	2
21	1	3	TRP	HB3	H	3.117	0.117	2
22	1	3	TRP	HD1	H	7.120	0.000
23	1	3	TRP	HE1	H	10.821	0.000
24	1	3	TRP	HE3	H	7.400	0.000
25	1	3	TRP	HZ2	H	7.327	0.000
26	1	3	TRP	HZ3	H	6.959	0.000
27	1	3	TRP	HH2	H	7.047	0.000
28	1	3	TRP	CA	C	54.826	0.000
29	1	3	TRP	CB	C	26.136	0.004
30	1	3	TRP	CD1	C	123.638	0.000
31	1	3	TRP	CE3	C	117.723	0.000
32	1	3	TRP	CZ2	C	111.442	0.000
33	1	3	TRP	CZ3	C	118.608	0.000
34	1	3	TRP	CH2	C	121.008	0.000
35	1	3	TRP	NE1	N	131.579	0.000
36	1	4	ILE	H	H	7.817	0.000
37	1	4	ILE	HA	H	4.373	0.000
38	1	4	ILE	HB	H	2.196	0.000
39	1	4	ILE	HG12	H	1.326	0.195	2
40	1	4	ILE	HG13	H	1.326	0.195	2
41	1	4	ILE	HG21	H	0.686	0.000
42	1	4	ILE	HG22	H	0.686	0.000
43	1	4	ILE	HG23	H	0.686	0.000
44	1	4	ILE	HD11	H	0.868	0.000
45	1	4	ILE	HD12	H	0.868	0.000
46	1	4	ILE	HD13	H	0.868	0.000
47	1	4	ILE	CA	C	55.558	0.000
48	1	4	ILE	CB	C	35.196	0.000
49	1	4	ILE	CG1	C	24.283	0.002
50	1	4	ILE	CG2	C	15.173	0.000
51	1	4	ILE	CD1	C	10.376	0.000
52	1	4	ILE	N	N	117.504	0.000
53	1	5	ILE	HA	H	3.606	0.000
54	1	5	ILE	HB	H	1.632	0.000
55	1	5	ILE	HG12	H	1.138	0.069	2
56	1	5	ILE	HG13	H	1.138	0.069	2
57	1	5	ILE	HG21	H	0.517	0.000
58	1	5	ILE	HG22	H	0.517	0.000
59	1	5	ILE	HG23	H	0.517	0.000
60	1	5	ILE	HD11	H	0.748	0.000
61	1	5	ILE	HD12	H	0.748	0.000
62	1	5	ILE	HD13	H	0.748	0.000
63	1	5	ILE	CA	C	60.906	0.000
64	1	5	ILE	CB	C	34.407	0.000
65	1	5	ILE	CG1	C	25.452	0.009
66	1	5	ILE	CG2	C	14.834	0.000
67	1	5	ILE	CD1	C	10.933	0.000
68	1	6	TRP	HA	H	4.047	0.000
69	1	6	TRP	HB2	H	3.120	0.016	2
70	1	6	TRP	HB3	H	3.120	0.016	2
71	1	6	TRP	HD1	H	7.141	0.000
72	1	6	TRP	HE1	H	10.986	0.000
73	1	6	TRP	HE3	H	7.375	0.000
74	1	6	TRP	HZ2	H	7.324	0.000
75	1	6	TRP	HZ3	H	6.983	0.000
76	1	6	TRP	HH2	H	7.077	0.000
77	1	6	TRP	CA	C	57.821	0.000
78	1	6	TRP	CB	C	26.426	0.008
79	1	6	TRP	CD1	C	123.379	0.000
80	1	6	TRP	CE3	C	117.488	0.000
81	1	6	TRP	CZ2	C	111.192	0.000
82	1	6	TRP	CZ3	C	118.871	0.000
83	1	6	TRP	CH2	C	121.243	0.000
84	1	6	TRP	NE1	N	132.704	0.000
85	1	7	CYS	H	H	8.336	0.000
86	1	7	CYS	HA	H	4.332	0.000
87	1	7	CYS	HB2	H	3.337	0.237	2
88	1	7	CYS	HB3	H	3.337	0.237	2
89	1	7	CYS	CA	C	55.305	0.000
90	1	7	CYS	CB	C	43.917	0.024
91	1	7	CYS	N	N	125.142	0.000
92	1	8	CYS	HA	H	4.500	0.000
93	1	8	CYS	HB2	H	3.020	0.198	2
94	1	8	CYS	HB3	H	3.020	0.198	2
95	1	8	CYS	CA	C	49.915	0.000
96	1	8	CYS	CB	C	38.817	0.013
97	1	9	LEU	H	H	7.563	0.000
98	1	9	LEU	HA	H	4.146	0.000
99	1	9	LEU	HB2	H	1.525	0.031	2
100	1	9	LEU	HB3	H	1.525	0.031	2
101	1	9	LEU	HG	H	1.666	0.000
102	1	9	LEU	HD11	H	0.820	0.026	2
103	1	9	LEU	HD12	H	0.820	0.026	2
104	1	9	LEU	HD13	H	0.820	0.026	2
105	1	9	LEU	HD21	H	0.820	0.026	2
106	1	9	LEU	HD22	H	0.820	0.026	2
107	1	9	LEU	HD23	H	0.820	0.026	2
108	1	9	LEU	CA	C	50.426	0.000
109	1	9	LEU	CB	C	39.588	0.039
110	1	9	LEU	CG	C	24.063	0.000
111	1	9	LEU	CD1	C	21.974	0.917
112	1	9	LEU	N	N	117.624	0.000
113	1	10	SER	H	H	8.210	0.000
114	1	10	SER	HA	H	4.095	0.000
115	1	10	SER	HB2	H	3.868	0.000	2
116	1	10	SER	HB3	H	3.868	0.000	2
117	1	10	SER	CA	C	53.800	0.000
118	1	10	SER	CB	C	60.428	0.000
119	1	10	SER	N	N	124.923	0.000
120	1	11	CYS	H	H	8.815	0.000
121	1	11	CYS	HA	H	4.867	0.000
122	1	11	CYS	HB2	H	3.429	0.108	2
123	1	11	CYS	HB3	H	3.429	0.108	2
124	1	11	CYS	CA	C	52.964	0.000
125	1	11	CYS	CB	C	43.765	0.012
126	1	11	CYS	N	N	116.112	0.000

Release date

2024-04-24

Citation

Discovery and folding dynamics of a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki
Agarwal, V., McShan, A.C., Zhong, W.

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	halichondamide A	natural abundance		10 g/L

#	Name	Isotope labeling	Type	Concentration
1	halichondamide A	natural abundance		10 g/L

#	Name	Isotope labeling	Type	Concentration
1	halichondamide A	natural abundance		10 g/L

#	Name	Isotope labeling	Type	Concentration
1	halichondamide A	natural abundance		10 g/L

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31170_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	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:CYS:SG	1:8:CYS:SG	oxidized, CA 49.459, CB 38.986 ppm	oxidized, CA 49.915, CB 38.817 ppm	n/a
1:7:CYS:SG	1:11:CYS:SG	oxidized, CA 55.305, CB 43.917 ppm	oxidized, CA 52.964, CB 43.765 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr31170_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	126		100.0 (chain: 1, length: 11)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 11, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 76
  - ¹³C chemical shifts: 42
  - ¹⁵N chemical shifts: 8
- 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	68	64	94.1
¹³C chemical shifts	54	42	77.8
¹⁵N chemical shifts	12	8	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	17	81.0
¹³C chemical shifts	22	11	50.0
¹⁵N chemical shifts	10	6	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	47	100.0
¹³C chemical shifts	32	31	96.9
¹⁵N chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	5	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	10	10	100.0
¹⁵N chemical shifts	2	2	100.0

Keywords BIOSYNTHETIC PROTEIN, cyclic peptide, marine sponge, natural product

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Found 1 Document (0.344 seconds)

BMRB: 31170

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail