BMRBj - BMREntryMaster

Found 1 Document (0.459 seconds)

BMRB: 30626

6PPC

Solution structure of conotoxin MiXXVIIA

Authors

Daly, N.L., Dekan, Z., Jin, A.H., Alewood, P.F.

Assembly

Conopeptide phi-MiXXVIIA

Entity

1. Conopeptide phi-MiXXVIIA (polymer, Thiol state: all disulfide bound), 33 monomers, 3420.677 Da Detail

EDCGSDCMPC GGECCCEPNS CIDGTCHHES SPN

Formula weight

3420.677 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS14:SG
2	disulfide	sing	1:CYS7:SG	1:CYS16:SG
3	disulfide	sing	1:CYS10:SG	1:CYS21:SG
4	disulfide	sing	1:CYS15:SG	1:CYS26:SG

Source organism

Conus miles

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 57.5 %, Completeness (bb): 44.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	57.5 % (176 of 306)	97.5 % (155 of 159)	4.3 % (5 of 115)	50.0 % (16 of 32)
Backbone	44.3 % (85 of 192)	97.0 % (65 of 67)	5.3 % (5 of 95)	50.0 % (15 of 30)
Sidechain	64.3 % (92 of 143)	97.8 % (90 of 92)	2.0 % (1 of 49)	50.0 % (1 of 2)
Aromatic	50.0 % (4 of 8)	100.0 % (4 of 4)	0.0 % (0 of 4)
Methyl	33.3 % (2 of 6)	66.7 % (2 of 3)	0.0 % (0 of 3)

1. entity 1

EDCGSDCMPC GGECCCEPNS CIDGTCHHES SPN

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5, Details 1 mM phi-MiXXVIIA, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	phi-MiXXVIIA	natural abundance		1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 290 K, pH 5, Details 1 mM phi-MiXXVIIA, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	phi-MiXXVIIA	natural abundance		1 mM

Protein Blocks Logo

Calculated from 15 models in PDB: 6PPC, Strand ID: A Detail

Release date

2019-08-07

Citation

Conotoxin Φ-MiXXVIIA from the Superfamily G2 Employs a Novel Cysteine Framework that Mimics Granulin and Displays Anti-Apoptotic Activity
Jin, A.H., Dekan, Z., Smout, M.J., Wilson, D., Dutertre, S., Vetter, I., Lewis, R.J., Loukas, A., Daly, N.L., Alewood, P.F.
Angew. Chem Int Ed Engl. (2017), 56, 14973-14976, PubMed 28984021 , DOI 10.1002/anie.201708927 , Abstract

Related entities 1. Conopeptide phi-MiXXVIIA, : 1 : 1 : 1 : 1 entities Detail

Experiments performed 7 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30626_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	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:14:CYS:SG	unknown	unknown	n/a
1:7:CYS:SG	1:16:CYS:SG	unknown, CA 55.834 ppm	unknown	n/a
1:10:CYS:SG	1:21:CYS:SG	unknown	unknown	n/a
1:15:CYS:SG	1:26:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr30626_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	176		100.0 (chain: 1, length: 33)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 33, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 159
  - ¹⁵N chemical shifts: 15
  - ¹³C chemical shifts: 2
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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	159	155	97.5
¹⁵N chemical shifts	32	15	46.9
¹³C chemical shifts	115	2	1.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	65	97.0
¹⁵N chemical shifts	30	14	46.7
¹³C chemical shifts	66	2	3.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	90	97.8
¹⁵N chemical shifts	2	1	50.0
¹³C chemical shifts	49	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	2	50.0
¹³C chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	0	0.0

Keywords TOXIN

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Found 1 Document (0.459 seconds)

BMRB: 30626

Sample #1

Sample #2

Related entities 1. Conopeptide phi-MiXXVIIA, : 1 : 1 : 1 : 1 entities Detail

Experiments performed 7 experiments Detail

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Chemical shift validation 3 contents Detail