BMRB Entry 18114

Name: Solution structure of human LL-23 bound to membrane-mimetic micelles
Published: 2012-01-17

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PDB ID: 2lmf
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18114
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of human LL-23 bound to membrane-mimetic micelles

Deposition date:

2011-11-30

Original release date:

2012-01-17

Authors:

Wang, Guangshun

Citation:

Citation: Wang, Guangshun; Elliott, Melissa; Cogen, Anna; Ezell, Edward; Gallo, Richard; Hancock, Robert. "Structure, dynamics, and antimicrobial and immune modulatory activities of human LL-23 and its single-residue variants mutated on the basis of homologous primate cathelicidins." Biochemistry 51, 653-664 (2012).
PubMed: 22185690

Assembly members:

Assembly members:
entity, polymer, 23 residues, 2831.435 Da.

Natural source:

Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: Escherichia coli Vector: pET-32a+

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: LLGDFFRKSKEKIGKEFKRI VQR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	59
15N chemical shifts	22
1H chemical shifts	176

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human LL-23	1

Entities:

Entity 1, human LL-23 23 residues - 2831.435 Da.

1

LEU

GLY

ASP

PHE

ARG

LYS

SER

LYS

2

GLU

LYS

ILE

GLY

LYS

GLU

PHE

LYS

ARG

ILE

3

VAL

GLN

ARG

Samples:

sample_3: LL-23 2 mM; dodecylphosphocholine 120 mM; D2O 100%

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_3	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_3	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_3	isotropic	sample_conditions_1
2D DQF-COSY	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_3	isotropic	sample_conditions_1

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

Varian INOVA 600 MHz
Bruker DMX 400 MHz

BMRB	15876
PDB	2K6O 2LMF
DBJ	BAJ20821
EMBL	CAA61805 CAA86115 CAG33364 CAG46759
GB	AAA74084 AAC02634 AAG40802 AAH55089 AAN78318
REF	NP_001065283 NP_004336 XP_003818474
SP	P49913 Q1KLX1
AlphaFold	P49913 Q1KLX1