BMRBj - BMREntryMaster

Found 1 Document (0.383 seconds)

BMRB: 30412

6CGX

Backbone cyclised conotoxin Vc1.1 mutant - D11A, E14A

Authors

Clark, R.J.

Assembly

Alpha-conotoxin Vc1A

Entity

1. Alpha-conotoxin Vc1A (polymer, Thiol state: all disulfide bound), 22 monomers, 2080.309 Da Detail

GCCSDPRCNY AHPAICGGAA GG

Formula weight

2080.309 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS8:SG
2	disulfide	sing	1:CYS3:SG	1:CYS16:SG

Source organism

Conus victoriae

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.8 %, Completeness (bb): 79.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.8 % (162 of 198)	99.0 % (100 of 101)	55.3 % (42 of 76)	95.2 % (20 of 21)
Backbone	79.7 % (102 of 128)	100.0 % (47 of 47)	59.0 % (36 of 61)	95.0 % (19 of 20)
Sidechain	88.5 % (77 of 87)	98.1 % (53 of 54)	71.9 % (23 of 32)	100.0 % (1 of 1)
Aromatic	41.7 % (5 of 12)	83.3 % (5 of 6)	0.0 % (0 of 6)
Methyl	100.0 % (12 of 12)	100.0 % (6 of 6)	100.0 % (6 of 6)

1. entity 1

GCCSDPRCNY AHPAICGGAA GG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 K, pH 3.5 (±0.5), Details 2 mg/mL NA cVc1.1[D11A,E14A], 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	cVc1.1[D11A,E14A]	natural abundance		2 mg/mL

Release date

2018-05-09

Citation

Structure-Activity Studies Reveal the Molecular Basis for GABA_B-Receptor Mediated Inhibition of High Voltage-Activated Calcium Channels by α-Conotoxin Vc1.1
Sadeghi, M., Carstens, B.B., Callaghan, B.P., Daniel, J.T., Tae, H., O'Donnell, T., Castro, J., Brierley, S.M., Adams, D.J., Craik, D.J., Clark, R.J.
ACS Chem. Biol. (2018), 13, 1577-1587, PubMed 29746088 , DOI 10.1021/acschembio.8b00190 , Abstract

Related entities 1. Alpha-conotoxin Vc1A, : 1 : 2 : 6 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30412_6cgx.nef
Input source #2: Coordindates	6cgx.cif
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)
A:2:CYS:SG	A:8:CYS:SG	oxidized, CA 60.456, CB 44.324 ppm	oxidized, CA 61.999, CB 43.762 ppm	2.126
A:3:CYS:SG	A:16:CYS:SG	oxidized, CA 58.824, CB 43.75 ppm	oxidized, CA 56.894, CB 40.918 ppm	1.978

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--
GCCSDPRCNYAHPAICGGAAGG
||||||||||||||||||||||
GCCSDPRCNYAHPAICGGAAGG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	22	0	0	100.0

Content subtype: combined_30412_6cgx.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	162		100.0 (chain: A, length: 22)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	110 (1)	noe	95.5 (chain: A, length: 22)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	12 (1)	undefined	18.2 (chain: A, length: 22)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 100
  - ¹³C chemical shifts: 42
  - ¹⁵N chemical shifts: 20
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	101	99	98.0
¹³C chemical shifts	76	42	55.3
¹⁵N chemical shifts	22	20	90.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	46	97.9
¹³C chemical shifts	44	19	43.2
¹⁵N chemical shifts	20	19	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	53	98.1
¹³C chemical shifts	32	23	71.9
¹⁵N chemical shifts	2	1	50.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	5	83.3
¹³C chemical shifts	6	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 95.5%
- Total number of restraints: 107
- Weight of restraints: 1.0 (107)
- Potential type of restraints: upper-bound-parabolic (107)
- Range of distance target values: 3.1, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: Warning
  - Experiment type: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 18.2%
  - Total number of restraints: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: upper-bound-parabolic (12)
  - Range of distance target values: 1.98, 3.5 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords Structure from MOLMOL, TOXIN

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Found 1 Document (0.383 seconds)

BMRB: 30412

Sample

Related entities 1. Alpha-conotoxin Vc1A, : 1 : 2 : 6 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail