BMRBj - BMREntryMaster

Found 1 Document (3.39 seconds)

BMRB: 25202

2MU8

Distorting malaria peptide backbone structure to enable fitting into MHC class II molecules renders modified peptides immunogenic and protective.

Authors

Cifuentes, G., Patarroyo, M.E., Urquiza, M., Ramirez, L.E., Reyes, C., Rodriguez, R.

Assembly

PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM

Entity

1. PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM (polymer, Thiol state: not present), 20 monomers, 2394.619 Da Detail

KNESKYSNTF INNAYNMSIR

Formula weight

2394.619 Da

Exptl. method

solution NMR

Refine. method

DGSA-DISTANCE GEOMETRY SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.4 %, Completeness (bb): 97.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	95.4 % (124 of 130)	95.4 % (124 of 130)
Backbone	97.5 % (39 of 40)	97.5 % (39 of 40)
Sidechain	94.4 % (85 of 90)	94.4 % (85 of 90)
Aromatic	76.9 % (10 of 13)	76.9 % (10 of 13)
Methyl	100.0 % (6 of 6)	100.0 % (6 of 6)

1. entity

KNESKYSNTF INNAYNMSIR

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 295 K, pH 3.7, Details trifluoroethanol/water (30/70 v/v)

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	8 mM
2	trifluoroethanol	natural abundance	30 %
3	water	natural abundance	70 %

Protein Blocks Logo

Calculated from 1 models in PDB: 2MU8, Strand ID: A Detail

Release date

2014-11-09

Citation

RESIDUES BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM
Cifuentes, G., Patarroyo, M.E., Urquiza, M., Ramirez, L.E., Reyes, C., Rodriguez, R.
J. Med. Chem., 46, 2250-2253

Related entities 1. PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM, : 1 : 14 : 1 entities Detail

Interaction partners 1. PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM, : 11 interactors Detail

More details for 11 interactors identified by 1 citations

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25202_2mu8.nef
Input source #2: Coordindates	2mu8.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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
KNESKYSNTFINNAYNMSIR
||||||||||||||||||||
KNESKYSNTFINNAYNMSIR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	20	0	0	100.0

Content subtype: combined_25202_2mu8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	124		100.0 (chain: A, length: 20)
1	Distance restraints	Discover_distance_constraints_4	OK	195 (1)	noe	100.0 (chain: A, length: 20)
2	Distance restraints	Discover_distance_constraints_3	Warning	2 (1)	hbond	20.0 (chain: A, length: 20)
1	Dihedral angle restraints	Discover_dihedral_6	OK	19 (19)	.	100.0 (chain: A, length: 20)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 124
- 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	130	124	95.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	40	39	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	90	85	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	6	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	10	76.9

Distance restraints

Saveframe: Discover_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%
- Total number of restraints: 195
- Weight of restraints: 1.0 (195)
- Potential type of restraints: square-well-parabolic (195)
- Range of distance target values: 2.3, 5.75 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: Discover_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 20.0%
  - Total number of restraints: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - Range of distance target values: 2.15, 2.15 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: Discover_dihedral_6
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%
- 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 Peptide, MSP-2, NMR, B-Turn

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Found 1 Document (3.39 seconds)

BMRB: 25202

Sample

Related entities 1. PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM, : 1 : 14 : 1 entities Detail

Interaction partners 1. PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM, : 11 interactors Detail

Experiments performed 3 experiments Detail

Instrument

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Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail