BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	41.6 % (62 of 149)	32.9 % (26 of 79)	47.4 % (27 of 57)	69.2 % (9 of 13)
Backbone	77.5 % (62 of 80)	96.3 % (26 of 27)	65.9 % (27 of 41)	75.0 % (9 of 12)
Sidechain	15.9 % (13 of 82)	0.0 % (0 of 52)	44.8 % (13 of 29)	0.0 % (0 of 1)
Aromatic	0.0 % (0 of 12)	0.0 % (0 of 6)	0.0 % (0 of 6)
Methyl	0.0 % (0 of 4)	0.0 % (0 of 2)	0.0 % (0 of 2)

1. entity

GXCSDPRXNY DHPEIC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 4.8

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	432 uM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Temperature 273 K, pH 4.8

#	Name	Isotope labeling	Type	Concentration
4	entity	natural abundance		432 uM
5	D2O	natural abundance		100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2MFY, Strand ID: A Detail

Release date

2013-12-15

Citation

Dicarba α-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors
Van Lierop, B.J., Robinson, S.D., Kompella, S.N., Belgi, A., McArthur, J.R., Hung, A., MacRaild, C.A., Adams, D.J., Norton, R.S., Robinson, A.J.
ACS Chem. Biol. (2013), 8, 1815-1821, PubMed 23768016 , DOI 10.1021/cb4002393 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 19577 released on 2013-12-15
    Title Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1
  BMRB: 19587 released on 2013-12-15
    Title Non-reducible analogues of alpha-conotoxin Vc1.1: [3,16]-trans dicarba Vc1.1

Related entities 1. Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1, : 1 : 2 : 4 : 19 entities Detail

Experiments performed 7 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19578_2mfy.nef
Input source #2: Coordindates	2mfy.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	True (see coodinates for details)
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:3:CYS:SG	A:16:CYS:SG	oxidized, CA 56.81, CB 39.89 ppm	oxidized, CA 54.68, CB 41.45 ppm	2.02

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:GLY:C	1:2:ABA:N	unknown	unknown	n/a
1:2:ABA:C	1:3:CYS:N	unknown	unknown	n/a
1:7:ARG:C	1:8:ABA:N	unknown	unknown	n/a
1:8:ABA:C	1:9:ASN:N	unknown	unknown	n/a
1:16:CYS:C	1:17:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	2	ABA	ALPHA-AMINOBUTYRIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	8	ABA	ALPHA-AMINOBUTYRIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	17	NH2	AMINO GROUP	Coordinates

Sequence alignments

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

--------10-------
GXCSDPRXNYDHPEICX
|||||||||||||||||
GXCSDPRXNYDHPEICX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	17	0	0	100.0

Content subtype: combined_19578_2mfy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	6		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	72		94.1 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	172 (1)	noe	88.2 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	17 (17)	.	70.6 (chain: A, length: 17)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 30
  - ¹³C chemical shifts: 31
  - ¹⁵N chemical shifts: 11
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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	91	30	33.0
¹³C chemical shifts	63	31	49.2
¹⁵N chemical shifts	17	11	64.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	30	96.8
¹³C chemical shifts	30	16	53.3
¹⁵N chemical shifts	15	11	73.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	0	0.0
¹³C chemical shifts	33	15	45.5
¹⁵N chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	0	0.0
¹³C chemical shifts	4	0	0.0

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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 88.2%
- Total number of restraints: 172
- Weight of restraints: 1.0 (172)
- Potential type of restraints: square-well-parabolic (172)
- Range of distance target values: 2.12, 4.03 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 70.6%
- Total number of restraints: 17
- Total number of restraints per polymer type: 17
- Weight of restraints: 1.0 (17)
- Potential type of restraints: square-well-parabolic (17)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha-conotoxin, dicarba, Vc1.1

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Found 1 Document (0.474 seconds)

BMRB: 19578

Sample #1

Sample #2

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1, : 1 : 2 : 4 : 19 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 4 contents Detail