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Found 1 Document (0.565 seconds)

BMRB: 19874

2MN1

Solution Structure of kalata B1[W23WW]

Authors

Henriques, S., Huang, Y., Chaousis, S., Wang, C., Craik, D.

Assembly

kalata B1[W23WW]

Entity

1. kalata B1[W23WW] (polymer), 30 monomers, 3102.545 Da Detail

GLPVCGETCV GGTCNTPGCT CSWWPVCTRN

Formula weight

3102.545 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.7 %, Completeness (bb): 98.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	98.7 % (151 of 153)	98.7 % (151 of 153)
Backbone	98.4 % (61 of 62)	98.4 % (61 of 62)
Sidechain	98.9 % (90 of 91)	98.9 % (90 of 91)
Aromatic	100.0 % (12 of 12)	100.0 % (12 of 12)
Methyl	92.3 % (12 of 13)	92.3 % (12 of 13)

1. kalata B1[W23WW]

GLPVCGETCV GGTCNTPGCT CSWWPVCTRN

Show sample condition

Sample

Solvent system acetonitrile/water, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 30% v/v acetonitrile

#	Name	Isotope labeling	Type	Concentration
1	kalata_B1-W23WW	natural abundance		1 mM
2	acetonitrile	natural abundance		30 v/v

Protein Blocks Logo

Calculated from 20 models in PDB: 2MN1, Strand ID: A Detail

Release date

2015-05-25

Citation

Anticancer and toxic properties of cyclotides are dependent on phosphatidylethanolamine phospholipid targeting
Henriques, S., Huang, Y., Chaousis, S., Wang, C., Craik, D.
Chembiochem. (2014), 15, 1956-1965, PubMed 25099014 , DOI 10.1002/cbic.201402144 , Abstract

Related entities 1. kalata B1[W23WW], : 1 : 2 : 72 entities Detail

Experiments performed 2 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19874_2mn1.nef
Input source #2: Coordindates	2mn1.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	True (see coordinates for details)
Overall data processing status	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:5:CYS:SG	A:19:CYS:SG	unknown	unknown	2.033
A:9:CYS:SG	A:21:CYS:SG	unknown	unknown	2.026
A:14:CYS:SG	A:27:CYS:SG	unknown	unknown	2.028

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
GLPVCGETCVGGTCNTPGCTCSWWPVCTRN
||||||||||||||||||||||||||||||
GLPVCGETCVGGTCNTPGCTCSWWPVCTRN

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_19874_2mn1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	151		100.0 (chain: A, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	9 (1)	undefined	20.0 (chain: A, length: 30)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	19 (19)	.	76.7 (chain: A, length: 30)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_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: 151
- 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	153	151	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	61	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	91	90	98.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	12	92.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 20.0%
- Total number of restraints: 9
- Weight of restraints: 1.0 (9)
- Potential type of restraints: square-well-parabolic (9)
- Range of distance target values: 1.95, 2.45 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 76.7%
- Total number of restraints: 19
- Total number of restraints per polymer type: 19
- Weight of restraints: 1.0 (19)
- Potential type of restraints: square-well-parabolic (19)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords cyclotide

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Found 1 Document (0.565 seconds)

BMRB: 19874

Sample

Related entities 1. kalata B1[W23WW], : 1 : 2 : 72 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail