BMRBj - BMREntryMaster

	Total	¹H
All	88.9 % (152 of 171)	88.9 % (152 of 171)
Backbone	98.2 % (55 of 56)	98.2 % (55 of 56)
Sidechain	84.3 % (97 of 115)	84.3 % (97 of 115)
Aromatic	91.7 % (11 of 12)	91.7 % (11 of 12)
Methyl	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

CKPXGSKCSX SMRDCCTTCI SYTKRCRKYY

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details 2 mg/mL conotoxin MoVIB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	conotoxin MoVIB	natural abundance		2 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details 2 mg/mL conotoxin MoVIB, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	conotoxin MoVIB	natural abundance		2 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 6CEG, Strand ID: A Detail

Release date

2018-02-27

Citation

Novel analgesic ω-conotoxins from the vermivorous cone snail Conus moncuri provide new insights into the evolution of conopeptides
Sousa, S.R., McArthur, J.R., Brust, A., Bhola, R.F., Rosengren, K.J., Ragnarsson, L., Dutertre, S., Alewood, P.F., Christie, M.J., Adams, D.J., Vetter, I., Lewis, R.J.
Sci. Rep. (2018), 8, 13397-13397, PubMed 30194442 , DOI 10.1038/s41598-018-31245-4 , Abstract

Related entities 1. conotoxin MoVIB, : 1 : 7 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30405_6ceg.nef
Input source #2: Coordindates	6ceg.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:1:CYS:SG	A:16:CYS:SG	unknown	unknown	2.046
A:8:CYS:SG	A:19:CYS:SG	unknown	unknown	2.02
A:15:CYS:SG	A:26:CYS:SG	unknown	unknown	2.025

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)
1:3:PRO:C	1:4:HYP:N	unknown	unknown	n/a
1:4:HYP:C	1:5:GLY:N	unknown	unknown	n/a
1:9:SER:C	1:10:HYP:N	unknown	unknown	n/a
1:10:HYP:C	1:11:SER:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	4	HYP	4-HYDROXYPROLINE	Assigned chemical shifts, Distance restraints, Coordinates
A	10	HYP	4-HYDROXYPROLINE	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10--------20--------30
CKPXGSKCSXSMRDCCTTCISYTKRCRKYY
||||||||||||||||||||||||||||||
CKPXGSKCSXSMRDCCTTCISYTKRCRKYY

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	30	0	0	100.0

Content subtype: combined_30405_6ceg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	7		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	164		100.0 (chain: A, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	353 (1)	noe	100.0 (chain: A, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	6 (1)	hbond	16.7 (chain: A, length: 30)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	32 (32)	.	80.0 (chain: A, length: 30)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 164
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	183	164	89.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	57	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	125	107	85.6

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	11	91.7

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%
- Total number of restraints: 353
- Weight of restraints: 1.0 (353)
- Potential type of restraints: square-well-parabolic (353)
- Range of distance target values: 1.2, 4.07 (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: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 16.7%
  - Total number of restraints: 6
  - Weight of restraints: 1.0 (6)
  - Potential type of restraints: square-well-parabolic (6)
  - Range of distance target values: 1.9, 2.4 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 80.0%
- Total number of restraints: 32
- Total number of restraints per polymer type: 32
- Weight of restraints: 1.0 (32)
- Potential type of restraints: square-well-parabolic (32)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Ca2+ channel inhbitor, TOXIN, conotoxin, omega-conotoxin

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Found 1 Document (0.425 seconds)

BMRB: 30405

Sample #1

Sample #2

Related entities 1. conotoxin MoVIB, : 1 : 7 entities Detail

Experiments performed 6 experiments Detail

Instrument

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Sample

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Sample

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Sample

NMR combined restraints 5 contents Detail