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BMRB: 30850

6CMC

The isolated chicken ASIC1a thumb domain (ATD-c1a) retains the structure and ligand binding properties of the full length chicken ASIC1a

Authors

Mishra, B.M., Mobli, M.

Assembly

Acid-sensing ion channel 1

Entity

1. Acid-sensing ion channel 1 (polymer, Thiol state: all disulfide bound), 78 monomers, 8914.927 Da Detail

SCKATTGDSE FYDTYSITAC RIDCETRYLV ENCNCRMVHM PGDAPYCTPE QYKECADPAL DFLVEKDNEY CVCEMPCN

Formula weight

8914.927 Da

Entity Connection

disulfide 5 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS77:SG
2	disulfide	sing	1:CYS20:SG	1:CYS73:SG
3	disulfide	sing	1:CYS24:SG	1:CYS71:SG
4	disulfide	sing	1:CYS33:SG	1:CYS55:SG
5	disulfide	sing	1:CYS35:SG	1:CYS47:SG

Source organism

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 85.9 %, Completeness (bb): 87.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.9 % (741 of 863)	80.4 % (358 of 445)	89.9 % (303 of 337)	98.8 % (80 of 81)
Backbone	87.3 % (400 of 458)	79.1 % (121 of 153)	89.7 % (208 of 232)	97.3 % (71 of 73)
Sidechain	85.2 % (410 of 481)	81.2 % (237 of 292)	91.2 % (165 of 181)	100.0 % (8 of 8)
Aromatic	81.9 % (59 of 72)	75.0 % (27 of 36)	88.9 % (32 of 36)
Methyl	69.0 % (40 of 58)	55.2 % (16 of 29)	82.8 % (24 of 29)

1. entity 1

SCKATTGDSE FYDTYSITAC RIDCETRYLV ENCNCRMVHM PGDAPYCTPE QYKECADPAL DFLVEKDNEY CVCEMPCN

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

Release date

2021-02-16

Citation

A reductionist approach for studying the ASIC thumb domain to screen for channel modulators as novel therapeutic leads
Mishra, B.M., Mobli, M.

Related entities 1. Acid-sensing ion channel 1, : 1 : 19 : 49 entities Detail

Interaction partners 1. Acid-sensing ion channel 1, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

2 3D CBCA(CO)NH

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

3 3D HNCACB

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

4 3D H(CCO)NH

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

5 3D HNCO

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

6 3D HBHA(CO)NH

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

9 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

10 2D 1H-1H NOESY

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

11 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

12 3D HN(CA)CO

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

13 3D C(CO)NH

Instrument

Bruker AVANCE - 900 MHz The instrument is fitted with a triple-resonance TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.05), Details 320 uM [U-100% 13C; U-100% 15N] Thumb domain of the chicken acid-sensing ion channel 1a (cASIC1a), 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Acid-sensing ion channel 1	[U-100% 13C; U-100% 15N]		320 uM
2	Bis-Tris	natural abundance		50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30850_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	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:CYS:SG	1:77:CYS:SG	oxidized, CA 55.375, CB 42.198 ppm	oxidized, CA 55.293, CB 41.678 ppm	n/a
1:20:CYS:SG	1:73:CYS:SG	oxidized, CA 59.736, CB 40.242 ppm	oxidized, CA 53.753, CB 41.707 ppm	n/a
1:24:CYS:SG	1:71:CYS:SG	oxidized, CA 59.277, CB 42.716 ppm	oxidized, CA 54.148, CB 40.122 ppm	n/a
1:33:CYS:SG	1:55:CYS:SG	oxidized, CA 52.852, CB 41.176 ppm	oxidized, CA 59.296, CB 42.25 ppm	n/a
1:35:CYS:SG	1:47:CYS:SG	oxidized, CA 54.538, CB 44.572 ppm	oxidized, CA 55.019, CB 40.837 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30850_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	924		98.7 (chain: 1, length: 78)
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: 78, Sequence coverage: 98.7%

--------10--------20--------30--------40--------50--------60--------70--------
SCKATTGDSEFYDTYSITACRIDCETRYLVENCNCRMVHMPGDAPYCTPEQYKECADPALDFLVEKDNEYCVCEMPCN
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.CKATTGDSEFYDTYSITACRIDCETRYLVENCNCRMVHMPGDAPYCTPEQYKECADPALDFLVEKDNEYCVCEMPCN

Total number of assignments
- ¹H chemical shifts: 502
- ¹³C chemical shifts: 342
- ¹⁵N chemical shifts: 80

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	ASP	CG	177.466
10	GLU	CD	181.155
13	ASP	CG	177.256
23	ASP	CG	176.493
25	GLU	CD	178.821
31	GLU	CD	180.95
43	ASP	CG	178.07
48	THR	HG1	5.789
50	GLU	CD	181.779
54	GLU	CD	180.544
57	ASP	CG	175.966
67	ASP	CG	177.292
69	GLU	CD	181.247
74	GLU	CD	180.875

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	445	437	98.2
¹³C chemical shifts	337	329	97.6
¹⁵N chemical shifts	81	80	98.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	153	151	98.7
¹³C chemical shifts	156	153	98.1
¹⁵N chemical shifts	73	72	98.6

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	286	97.9
¹³C chemical shifts	181	176	97.2
¹⁵N chemical shifts	8	8	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	32	100.0
¹³C chemical shifts	32	32	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	32	88.9
¹³C chemical shifts	36	32	88.9

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
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

Keywords ASIC1a thumb domain, MEMBRANE PROTEIN, ion channel domain, membrane protein domain