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Found 1 Document (0.348 seconds)

BMRB: 31181

9CEQ

Lanthanide Binding Tag complex LBT3-NH2:La3+

Authors

Kt, S., Messinger, R.J., Favaro, D.C.

Assembly

Lanthanide Binding Tag Peptide

Entity

1. Lanthanide Binding Tag Peptide, entity 1 (polymer, Thiol state: not present), 18 monomers, 1920.018 Da Detail

FIDTNNDGWI EGDELLAX

2. Lanthanide Binding Tag Peptide, entity LA (non-polymer), 138.905 Da

Total weight

2058.9229 Da

Max. entity weight

1920.018 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 105, ¹³C: 34, ¹⁵N: 11 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	PHE	HD1	H	7.3390	0.0000	3
2	1	1	PHE	HD2	H	7.3406	0.0000	3
3	1	1	PHE	HE1	H	7.3985	0.0000	3
4	1	1	PHE	HE2	H	7.3976	0.0000	3
5	1	1	PHE	HZ	H	7.3677	0.0000	1
6	1	1	PHE	CD1	C	129.6661	0.0000	3
7	1	1	PHE	CD2	C	129.3643	0.0000	3
8	1	1	PHE	CE1	C	129.6180	0.0000	3
9	1	1	PHE	CE2	C	129.0984	0.0000	3
10	1	1	PHE	CZ	C	128.2026	0.0000	1
11	1	2	ILE	H	H	8.8040	0.0008	1
12	1	2	ILE	HA	H	4.2878	0.0046	1
13	1	2	ILE	HB	H	1.7832	0.0034	1
14	1	2	ILE	HG13	H	1.1088	0.0000	2
15	1	2	ILE	CA	C	57.5769	0.0000	1
16	1	2	ILE	CB	C	37.8127	0.0000	1
17	1	3	ASP	H	H	8.6565	0.0026	1
18	1	3	ASP	HA	H	4.6976	0.0029	1
19	1	3	ASP	HB2	H	2.5240	0.0034	2
20	1	3	ASP	HB3	H	2.7980	0.0024	2
21	1	3	ASP	CA	C	50.1867	0.0000	1
22	1	3	ASP	CB	C	37.5379	0.0935	1
23	1	3	ASP	N	N	124.6212	0.0000	1
24	1	4	THR	H	H	8.3341	0.0018	1
25	1	4	THR	HA	H	4.2178	0.0035	1
26	1	4	THR	HB	H	4.3828	0.0034	1
27	1	4	THR	HG21	H	1.2778	0.0005	1
28	1	4	THR	HG22	H	1.2778	0.0005	1
29	1	4	THR	HG23	H	1.2778	0.0005	1
30	1	4	THR	CA	C	60.8638	0.0000	1
31	1	4	THR	CB	C	66.8254	0.0000	1
32	1	4	THR	N	N	118.8709	0.0000	1
33	1	5	ASN	H	H	8.0283	0.0046	1
34	1	5	ASN	HA	H	4.9463	0.0052	1
35	1	5	ASN	HB2	H	2.8502	0.0053	2
36	1	5	ASN	HB3	H	3.2229	0.0053	2
37	1	5	ASN	HD21	H	7.0252	0.0023	2
38	1	5	ASN	HD22	H	8.3172	0.0021	2
39	1	5	ASN	CA	C	49.3790	0.0000	1
40	1	5	ASN	CB	C	34.6352	0.0000	1
41	1	5	ASN	ND2	N	117.3265	0.0033	1
42	1	6	ASN	H	H	8.0410	0.0021	1
43	1	6	ASN	HA	H	4.3510	0.0045	1
44	1	6	ASN	HB2	H	2.5615	0.0047	2
45	1	6	ASN	HB3	H	2.9988	0.0049	2
46	1	6	ASN	HD21	H	6.7765	0.0023	2
47	1	6	ASN	HD22	H	7.5770	0.0023	2
48	1	6	ASN	CA	C	54.5665	0.0000	1
49	1	6	ASN	CB	C	35.1357	0.0000	1
50	1	6	ASN	N	N	116.1381	0.0000	1
51	1	6	ASN	ND2	N	112.6753	0.0074	1
52	1	7	ASP	H	H	8.1060	0.0017	1
53	1	7	ASP	HA	H	4.7164	0.0041	1
54	1	7	ASP	HB2	H	2.5510	0.0046	2
55	1	7	ASP	HB3	H	3.0292	0.0045	2
56	1	7	ASP	CA	C	50.5709	0.0000	1
57	1	7	ASP	CB	C	38.5584	0.0095	1
58	1	7	ASP	N	N	115.9048	0.0000	1
59	1	8	GLY	H	H	8.9931	0.0012	1
60	1	8	GLY	HA2	H	3.5293	0.0042	2
61	1	8	GLY	HA3	H	3.9520	0.0050	2
62	1	8	GLY	CA	C	42.6099	0.0094	1
63	1	9	TRP	H	H	8.3889	0.0010	1
64	1	9	TRP	HA	H	5.0412	0.0034	1
65	1	9	TRP	HB2	H	3.0747	0.0029	2
66	1	9	TRP	HB3	H	3.1984	0.0056	2
67	1	9	TRP	HD1	H	7.1133	0.0026	1
68	1	9	TRP	HE1	H	10.0055	0.0049	1
69	1	9	TRP	HE3	H	7.6474	0.0043	1
70	1	9	TRP	HZ2	H	7.4773	0.0027	1
71	1	9	TRP	HZ3	H	7.1497	0.0043	1
72	1	9	TRP	HH2	H	7.2271	0.0032	1
73	1	9	TRP	CA	C	52.6938	0.0000	1
74	1	9	TRP	CB	C	29.6773	0.0080	1
75	1	9	TRP	CD1	C	125.1758	0.0000	1
76	1	9	TRP	CE3	C	118.3814	0.0000	1
77	1	9	TRP	CZ2	C	111.7406	0.0000	1
78	1	9	TRP	CZ3	C	119.1950	0.0000	1
79	1	9	TRP	CH2	C	121.7413	0.0000	1
80	1	9	TRP	NE1	N	128.8981	0.0000	1
81	1	10	ILE	H	H	9.0070	0.0041	1
82	1	10	ILE	HA	H	4.8980	0.0029	1
83	1	10	ILE	HB	H	1.8408	0.0012	1
84	1	10	ILE	HG12	H	1.2406	0.0001	2
85	1	10	ILE	HG13	H	1.3298	0.0016	2
86	1	10	ILE	HG21	H	0.6399	0.0013	1
87	1	10	ILE	HG22	H	0.6399	0.0013	1
88	1	10	ILE	HG23	H	0.6399	0.0013	1
89	1	10	ILE	HD11	H	0.5521	0.0006	1
90	1	10	ILE	HD12	H	0.5521	0.0006	1
91	1	10	ILE	HD13	H	0.5521	0.0006	1
92	1	11	GLU	H	H	8.7767	0.0019	1
93	1	11	GLU	HA	H	4.6541	0.0031	1
94	1	11	GLU	HB2	H	1.9453	0.0001	2
95	1	11	GLU	HB3	H	2.0056	0.0006	2
96	1	11	GLU	HG2	H	2.2483	0.0012	2
97	1	11	GLU	HG3	H	2.3428	0.0079	2
98	1	11	GLU	CA	C	52.3485	0.0000	1
99	1	11	GLU	N	N	126.4664	0.0000	1
100	1	12	GLY	H	H	8.7773	0.0019	1
101	1	12	GLY	HA2	H	3.7240	0.0064	2
102	1	12	GLY	HA3	H	3.9585	0.0032	2
103	1	12	GLY	CA	C	44.2934	0.0281	1
104	1	12	GLY	N	N	108.4961	0.0000	1
105	1	13	ASP	H	H	9.1936	0.0042	1
106	1	13	ASP	HA	H	4.4041	0.0036	1
107	1	13	ASP	HB2	H	2.7352	0.0053	2
108	1	13	ASP	HB3	H	2.7844	0.0106	2
109	1	13	ASP	CA	C	53.4699	0.0000	1
110	1	13	ASP	CB	C	37.2300	0.0260	1
111	1	14	GLU	H	H	8.2203	0.0010	1
112	1	14	GLU	HA	H	4.2652	0.0066	1
113	1	14	GLU	HB2	H	2.2893	0.0007	2
114	1	14	GLU	HB3	H	2.3545	0.0026	2
115	1	14	GLU	HG2	H	2.7279	0.0042	2
116	1	14	GLU	HG3	H	2.7279	0.0042	2
117	1	14	GLU	CA	C	54.7318	0.0000	1
118	1	14	GLU	CG	C	33.4992	0.0000	1
119	1	14	GLU	N	N	119.0664	0.0000	1
120	1	15	LEU	H	H	7.3259	0.0023	1
121	1	15	LEU	HA	H	3.7501	0.0061	1
122	1	15	LEU	HB2	H	1.4532	0.0000	2
123	1	15	LEU	HB3	H	1.5661	0.0000	2
124	1	15	LEU	HG	H	1.1541	0.0002	1
125	1	15	LEU	HD11	H	0.8308	0.0000	2
126	1	15	LEU	HD12	H	0.8308	0.0000	2
127	1	15	LEU	HD13	H	0.8308	0.0000	2
128	1	15	LEU	HD21	H	0.5015	0.0000	2
129	1	15	LEU	HD22	H	0.5015	0.0000	2
130	1	15	LEU	HD23	H	0.5015	0.0000	2
131	1	15	LEU	CA	C	52.7919	0.0000	1
132	1	16	LEU	H	H	7.2890	0.0021	1
133	1	16	LEU	HA	H	4.3226	0.0039	1
134	1	16	LEU	HB2	H	1.6324	0.0013	2
135	1	16	LEU	HB3	H	1.7677	0.0009	2
136	1	16	LEU	HG	H	1.4649	0.0000	1
137	1	16	LEU	HD11	H	0.9462	0.0000	2
138	1	16	LEU	HD12	H	0.9462	0.0000	2
139	1	16	LEU	HD13	H	0.9462	0.0000	2
140	1	16	LEU	HD21	H	0.8582	0.0000	2
141	1	16	LEU	HD22	H	0.8582	0.0000	2
142	1	16	LEU	HD23	H	0.8582	0.0000	2
143	1	16	LEU	CA	C	52.3954	0.0000	1
144	1	17	ALA	H	H	7.7879	0.0020	1
145	1	17	ALA	HA	H	4.3170	0.0057	1
146	1	17	ALA	HB1	H	1.4641	0.0007	1
147	1	17	ALA	HB2	H	1.4641	0.0007	1
148	1	17	ALA	HB3	H	1.4641	0.0007	1
149	1	17	ALA	CA	C	49.7204	0.0000	1
150	1	17	ALA	N	N	123.6324	0.0000	1

Release date

2024-07-09

Citation

Role of Water in the Selective Complexation of Rare Earth Elements by Lanthanide Binding Tag Peptides
Kt, S., Favaro, D.C., Messinger, R.J.

Related entities 1. Lanthanide Binding Tag Peptide, entity 1, : 1 : 2 : 19 entities Detail

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Concentration
1	LBT3	natural abundance	300 uM
2	LANTHANUM (III) ION	natural abundance	600 uM
3	MES	D13	50 mM
4	sodium chloride	natural abundance	100 mM

#	Name	Isotope labeling	Concentration
1	LBT3	natural abundance	300 uM
2	LANTHANUM (III) ION	natural abundance	600 uM
3	MES	D13	50 mM
4	sodium chloride	natural abundance	100 mM

#	Name	Isotope labeling	Concentration
1	LBT3	natural abundance	300 uM
2	LANTHANUM (III) ION	natural abundance	600 uM
3	MES	D13	50 mM
4	sodium chloride	natural abundance	100 mM

#	Name	Isotope labeling	Concentration
1	LBT3	natural abundance	300 uM
2	LANTHANUM (III) ION	natural abundance	600 uM
3	MES	D13	50 mM
4	sodium chloride	natural abundance	100 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31181_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr31181_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	150		94.4 (chain: 1, length: 18)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 94.4%
- Total number of assignments
  - ¹H chemical shifts: 105
  - ¹³C chemical shifts: 34
  - ¹⁵N chemical shifts: 11
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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	97	89	91.8
¹³C chemical shifts	74	34	45.9
¹⁵N chemical shifts	21	11	52.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	34	94.4
¹³C chemical shifts	34	15	44.1
¹⁵N chemical shifts	18	8	44.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	55	90.2
¹³C chemical shifts	40	19	47.5
¹⁵N chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	8	80.0
¹³C chemical shifts	10	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	10	10	100.0
¹⁵N chemical shifts	1	1	100.0

Keywords DE NOVO PROTEIN, Rare earth complex, calmodulin derivative

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Found 1 Document (0.348 seconds)

BMRB: 31181

Related entities 1. Lanthanide Binding Tag Peptide, entity 1, : 1 : 2 : 19 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 4 contents Detail