BMRBj - BMREntryMaster

	Total	¹H	¹³C
All	89.7 % (295 of 329)	99.5 % (186 of 187)	76.8 % (109 of 142)
Backbone	78.6 % (125 of 159)	98.4 % (63 of 64)	65.3 % (62 of 95)
Sidechain	100.0 % (199 of 199)	100.0 % (123 of 123)	100.0 % (76 of 76)
Aromatic	100.0 % (26 of 26)	100.0 % (13 of 13)	100.0 % (13 of 13)
Methyl	100.0 % (26 of 26)	100.0 % (13 of 13)	100.0 % (13 of 13)

1. Asteropsin E

CPGEGEQCDV EFNPCCPPLT CIPGDPYGIC YII

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Sample

Solvent system methanol, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Asteropsin E	natural abundance		10 mg/mL

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Calculated from 20 models in PDB: 2M3J, Strand ID: A Detail

Release date

2014-03-09

Citation

Solution structure of a sponge-derived cystine knot peptide and its notable stability
Li, H., Su, M., Hamann, M.T., Bowling, J.J., Kim, H., Jung, J.H.
J. Nat. Prod. (2014), 77, 304-310, PubMed 24499386 , DOI 10.1021/np400899a , Abstract

Related entities 1. Marine Sponge-Derived Asteropsin E, : 1 : 1 : 1 : 51 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18965_2m3j.nef
Input source #2: Coordindates	2m3j.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:1:CYS:SG	A:16:CYS:SG	oxidized, CA 49.334, CB 38.651 ppm	oxidized, CA 49.651, CB 35.224 ppm	2.028
A:8:CYS:SG	A:21:CYS:SG	oxidized, CA 50.825, CB 48.493 ppm	oxidized, CA 52.34, CB 37.187 ppm	2.029
A:15:CYS:SG	A:30:CYS:SG	oxidized, CA 53.244, CB 40.066 ppm	oxidized, CA 52.816, CB 39.043 ppm	2.032

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--------30---
CPGEGEQCDVEFNPCCPPLTCIPGDPYGICYII
|||||||||||||||||||||||||||||||||
CPGEGEQCDVEFNPCCPPLTCIPGDPYGICYII

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	33	0	0	100.0

Content subtype: combined_18965_2m3j.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	295		100.0 (chain: A, length: 33)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	600 (1)	noe	100.0 (chain: A, length: 33)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 186
  - ¹³C chemical shifts: 109
- 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	187	186	99.5
¹³C chemical shifts	142	109	76.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	63	98.4
¹³C chemical shifts	66	33	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	123	123	100.0
¹³C chemical shifts	76	76	100.0

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

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

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: 33, Sequence coverage: 100.0%
- Total number of restraints: 600
- Weight of restraints: 1.0 (600)
- Potential type of restraints: square-well-parabolic (600)
- Range of distance target values: 1.24, 2.75 (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 Cystine knot peptide, Kottin, Sponge

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Found 1 Document (0.604 seconds)

BMRB: 18965

Sample

Related entities 1. Marine Sponge-Derived Asteropsin E, : 1 : 1 : 1 : 51 entities Detail

Experiments performed 4 experiments Detail

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Sample

NMR combined restraints 3 contents Detail