BMRBj - BMREntryMaster

Found 1 Document (0.35 seconds)

BMRB: 30516

6MI9

The peptide PaAMP1B3 is an analog derived from the PaAMP1. The sequence of the ribosomal protein of Pyrobaculum aerophylum was used as template for rational design, using the Joker algorithm.

Authors

Mundim, H.M., Alves, E.S.F., Rodrigues, L.V., Liao, L.M.

Assembly

PRO-MET-ALA-ARG-ASN-LYS-ILE-LEU-GLY-LYS-ILE-LEU-ARG-LYS-ILE-ALA-ALA-PHE-LYS

Entity

1. PRO-MET-ALA-ARG-ASN-LYS-ILE-LEU-GLY-LYS-ILE-LEU-ARG-LYS-ILE-ALA-ALA-PHE-LYS (polymer, Thiol state: not present), 20 monomers, 2166.742 Da Detail

PMARNKILGK ILRKIAAFKX

Formula weight

2166.742 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.0 %, Completeness: 58.2 %, Completeness (bb): 76.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	58.2 % (145 of 249)	66.4 % (89 of 134)	39.6 % (38 of 96)	94.7 % (18 of 19)
Backbone	76.8 % (86 of 112)	89.5 % (34 of 38)	60.7 % (34 of 56)	100.0 % (18 of 18)
Sidechain	49.0 % (76 of 155)	57.3 % (55 of 96)	36.2 % (21 of 58)	0.0 % (0 of 1)
Aromatic	20.0 % (2 of 10)	40.0 % (2 of 5)	0.0 % (0 of 5)
Methyl	42.3 % (11 of 26)	69.2 % (9 of 13)	15.4 % (2 of 13)

1. entity 1

PMARNKILGK ILRKIAAFKX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.3, Details 1 mM PaAMP1B3, 100 mM [U-98% 2H] SDS-D25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PaAMP1B3	natural abundance	1 mM
2	SDS-D25	[U-98% 2H]	100 mM
3	TMSP-d4	[U-98% 2H]	5 % v/v
4	H2O	natural abundance	90 % v/v
5	D2O	[U-99% 2H]	10 % v/v

Protein Blocks Logo

Calculated from 10 models in PDB: 6MI9, Strand ID: A Detail

Release date

2018-10-09

Citation

NMR SOLUTION STRUCTURE OF THE ANTIMICROBIAL PEPTIDE PAAMP1B3
Mundim, H.M., Alves, E.S.F., Liao, L.M.

Related entities 1. PRO-MET-ALA-ARG-ASN-LYS-ILE-LEU-GLY-LYS-ILE-LEU-ARG-LYS-ILE-ALA-ALA-PHE-LYS, : 1 : 3 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30516_3.str
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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	20	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30516_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	169		100.0 (chain: 1, length: 20)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 20, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 112
  - ¹³C chemical shifts: 38
  - ¹⁵N chemical shifts: 19
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	PRO	N	117.628

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	94	69.1
¹³C chemical shifts	96	38	39.6
¹⁵N chemical shifts	22	18	81.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	36	94.7
¹³C chemical shifts	38	17	44.7
¹⁵N chemical shifts	19	18	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	98	58	59.2
¹³C chemical shifts	58	21	36.2
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	9	64.3
¹³C chemical shifts	14	2	14.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	2	40.0
¹³C chemical shifts	5	0	0.0

Keywords PAM

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Found 1 Document (0.35 seconds)

BMRB: 30516

Sample

Related entities 1. PRO-MET-ALA-ARG-ASN-LYS-ILE-LEU-GLY-LYS-ILE-LEU-ARG-LYS-ILE-ALA-ALA-PHE-LYS, : 1 : 3 entities Detail

Experiments performed 4 experiments Detail

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Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail