BMRBj - BMREntryMaster

	Total	¹H
All	96.1 % (172 of 179)	96.1 % (172 of 179)
Backbone	98.4 % (63 of 64)	98.4 % (63 of 64)
Sidechain	94.8 % (109 of 115)	94.8 % (109 of 115)
Aromatic	88.9 % (8 of 9)	88.9 % (8 of 9)
Methyl	81.3 % (13 of 16)	81.3 % (13 of 16)

1. entity 1

AFCNLRRCEL SCRSLGLLGK CIGEECACVP Y

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Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.8 mM Potassium channel toxin alpha_ktx 5.4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Potassium channel toxin alpha_ktx 5.4	natural abundance		1.8 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6D9P, Strand ID: A Detail

Release date

2018-05-07

Citation

Novel Blocker of Onco SK3 Channels Derived from Scorpion Toxin Tamapin and Active against Migration of Cancer Cells
Mayorga-Flores, M., Chantome, A., Melchor-Meneses, C.M., Domingo, I., Titaux-Delgado, G.A., Galindo-Murillo, R., Vandier, C., Del Rio-Portilla, F.
ACS Med. Chem. Lett. (2020), 11, 1627-1633, PubMed 32832033 , DOI 10.1021/acsmedchemlett.0c00300 , Abstract

Related entities 1. Potassium channel toxin alpha-KTx 5.4, : 1 : 14 : 42 entities Detail

Experiments performed 2 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_30468_6d9p.nef
Input source #2: Coordindates	6d9p.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:3:CYS:SG	A:21:CYS:SG	unknown	unknown	2.034
A:8:CYS:SG	A:26:CYS:SG	unknown	unknown	2.029
A:12:CYS:SG	A:28:CYS:SG	unknown	unknown	2.034

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-
AFCNLRRCELSCRSLGLLGKCIGEECACVPY
|||||||||||||||||||||||||||||||
AFCNLRRCELSCRSLGLLGKCIGEECACVPY

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	31	0	0	100.0

Content subtype: combined_30468_6d9p.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_chemical_shifts_1	Warning	172		100.0 (chain: A, length: 31)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	279 (279)	.	100.0 (chain: A, length: 31)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 172
- 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	179	172	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	63	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	115	109	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	13	81.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	8	88.9

Covalent bonds

Saveframe: assembly
- Status: OK

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%
- Total number of restraints: 279
- Total number of restraints per polymer type: 279
- Weight of restraints: 1.0 (279)
- Potential type of restraints: square-well-parabolic (279)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CSalpha/beta, K27A, SK channels, TOXIN, Tamapin mutant

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Found 1 Document (0.613 seconds)

BMRB: 30468

Sample

Related entities 1. Potassium channel toxin alpha-KTx 5.4, : 1 : 14 : 42 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail