BMRBj - BMREntryMaster

Found 1 Document (0.671 seconds)

BMRB: 19471

2MD4

Fragment based approach and binding behavior of LFampinB with Lipopolysaccharide: biophysical aspects

Authors

Bhunia, A., Chatterjee, S., Ghosh, A., Jana, J.

Assembly

WG12 LPS

Entity

1. WG12 LPS (polymer, Thiol state: not present), 12 monomers, 1434.679 Da Detail

WKLLSKAQEK FG

Formula weight

1434.679 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: 70.1 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	70.1 % (61 of 87)	70.1 % (61 of 87)
Backbone	96.0 % (24 of 25)	96.0 % (24 of 25)
Sidechain	59.7 % (37 of 62)	59.7 % (37 of 62)
Aromatic	0.0 % (0 of 11)	0.0 % (0 of 11)
Methyl	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity

WKLLSKAQEK FG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
1	WG12_LPS	natural abundance	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Protein Blocks Logo

Calculated from 10 models in PDB: 2MD4, Strand ID: A Detail

Release date

2013-09-22

Citation

Fragment based approach and binding behaviour of LFampinB with Lipopolysaccharide: biophysical aspects
Bhunia, A., Chatterjee, S., Ghosh, A., Jana, J.
Not known

Related entities 1. WG12 LPS, : 1 : 6 : 4 : 73 entities Detail

Interaction partners 1. WG12 LPS, : 4 interactors Detail

More details for 4 interactors identified by 3 citations

Experiments performed 1 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19471_2md4.nef
Input source #2: Coordindates	2md4.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--
WKLLSKAQEKFG
||||||||||||
WKLLSKAQEKFG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	12	0	0	100.0

Content subtype: combined_19471_2md4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	61		100.0 (chain: A, length: 12)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	182 (1)	noe	100.0 (chain: A, length: 12)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	22 (22)	.	100.0 (chain: A, length: 12)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 61
- 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	87	60	69.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	23	92.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	37	59.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%
- Total number of restraints: 182
- Weight of restraints: 1.0 (182)
- Potential type of restraints: upper-bound-parabolic (182)
- Range of distance target values: 2.8, 4.8 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%
- Total number of restraints: 22
- Total number of restraints per polymer type: 22
- Weight of restraints: 1.0 (22)
- Potential type of restraints: square-well-parabolic (22)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Peptide

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Found 1 Document (0.671 seconds)

BMRB: 19471

Sample

Related entities 1. WG12 LPS, : 1 : 6 : 4 : 73 entities Detail

Interaction partners 1. WG12 LPS, : 4 interactors Detail

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 4 contents Detail