BMRBj - BMREntryMaster

Found 1 Document (0.45 seconds)

BMRB: 50202

Mode of action of teixobactins in cellular conditions

Authors

Silva, J., Shukla, R., Parmar, A., Vermeulen, B., Das, S., Lucini Paioni, A., Jekhmane, S., Lorent, J., Bonvin, A., Baldus, M., Lelli, M., Veldhuizen, E., Breukink, E., Singh, I., Weingarth, M.

Assembly

Teixobactin 2:1 Lipid II

Entity

1. Teixobactin 2:1 Lipid II, entity 1 (polymer, Thiol state: not present), 11 monomers, 1248.535 Da Detail

XISXXISXAL I

2. Teixobactin 2:1 Lipid II, entity 2 (polymer, Thiol state: not present), 7 monomers, 1025.017 Da Detail

XXKXAXX

Total weight

2273.552 Da

Max. entity weight

1248.535 Da

Exptl. method

solid-state NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 33.3 %, Completeness: 49.4 %, Completeness (bb): 71.4 % Detail

Polymer type: polypeptide(L) other

	Total	¹H	¹³C	¹⁵N
All	49.4 % (39 of 79)	15.4 % (6 of 39)	81.8 % (27 of 33)	85.7 % (6 of 7)
Backbone	71.4 % (30 of 42)	42.9 % (6 of 14)	85.7 % (18 of 21)	85.7 % (6 of 7)
Sidechain	34.1 % (15 of 44)	0.0 % (0 of 25)	78.9 % (15 of 19)
Methyl	38.9 % (7 of 18)	0.0 % (0 of 9)	77.8 % (7 of 9)

1. entity 1

XISXXISXAL I

Chem. Shift Complete2

Sequence coverage: 0.0 %, Completeness: 24.7 %, Completeness (bb): 35.7 % Detail

Polymer type: polypeptide(L) other

	Total	¹H	¹³C	¹⁵N
All	24.7 % (39 of 158)	7.7 % (6 of 78)	40.9 % (27 of 66)	42.9 % (6 of 14)
Backbone	35.7 % (30 of 84)	21.4 % (6 of 28)	42.9 % (18 of 42)	42.9 % (6 of 14)
Sidechain	17.0 % (15 of 88)	0.0 % (0 of 50)	39.5 % (15 of 38)
Methyl	19.4 % (7 of 36)	0.0 % (0 of 18)	38.9 % (7 of 18)

1. entity 1

XISXXISXAL I

Protein Blocks Logo

Calculated from 26 models in PDB: 6YFY, Strand ID: A, B, E, F Detail

Release date

2020-02-23

Citation

Mode of action of teixobactins in cellular conditions
Silva, J., Shukla, R., Parmar, A., Vermeulen, B., Das, S., Lucini Paioni, A., Jekhmane, S., Lorent, J., Bonvin, A., Baldus, M., Lelli, M., Veldhuizen, E., Breukink, E., Singh, I., Weingarth, M.
Nat. Commun.

Experiments performed 6 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50202_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	1	ZAE	N-methyl-D-phenylalanine	None
1	4	DAR	D-ARGININE	None
1	5	28J	D-alloisoleucine	None
1	8	DTH	D-THREONINE	None
2	1	DAL	D-ALANINE	Assigned chemical shifts
2	2	DGL	D-GLUTAMIC ACID	Assigned chemical shifts
2	4	GGL	GAMMA-L-GLUTAMIC ACID	None
2	6	MUB	N-ACETYLMURAMIC ACID	Assigned chemical shifts
2	7	NAG	N-ACETYL-D-GLUCOSAMINE	Assigned chemical shifts

Content subtype: bmr50202_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	39	54.5 (chain: 1, length: 11)
2	Assigned chemical shifts	assigned_chemical_shifts_2	Warning	31	71.4 (chain: 2, length: 7)
1	Chemical shift references	chem_shift_reference_1	Warning	3	No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 11, Sequence coverage: 54.5%
- Total number of assignments
  - ¹H chemical shifts: 6
  - ¹³C chemical shifts: 27
  - ¹⁵N chemical shifts: 6
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1
Saveframe: assigned_chemical_shifts_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 7, Sequence coverage: 71.4%
- Total number of assignments
  - ¹³C chemical shifts: 31
- Completeness of assignments
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2

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Found 1 Document (0.45 seconds)

BMRB: 50202

Experiments performed 6 experiments Detail

Instrument

Instrument

Instrument

Instrument

Instrument

Instrument

Chemical shift validation 5 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	6	15.4
¹³C chemical shifts	33	27	81.8
¹⁵N chemical shifts	7	6	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	6	42.9
¹³C chemical shifts	14	12	85.7
¹⁵N chemical shifts	7	6	85.7