BMRB Entry 16380

Name: NMR solution structure of A2LD1 (gi:13879369)
Published: 2009-08-07

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PDB ID: 2kl2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16380
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR solution structure of A2LD1 (gi:13879369)

Deposition date:

2009-06-30

Original release date:

2009-08-07

Authors:

Pedrini, Bill; Serrano, Pedro; Mohanty, Biswaranjan; Geralt, Michael; Herrmann, Torsten; Wuthrich, Kurt; Wilson, Ian

Citation:

Citation: Serrano, Pedro; Pedrini, Bill; Geralt, Michael; Jaudzems, Kristaps; Mohanty, Biswaranjan; Horst, Reto; Herrmann, Torsten; Elsliger, Marc-Andre; Wilson, Ian; Wuthrich, Kurt. "Comparison of NMR and crystal structures highlights conformational isomerism in protein active sites" Acta Crystallogr. Sect F Struct. Biol. Cryst. Commun. 66, 1393-1405 (2010).
PubMed: 20944236

Assembly members:

Assembly members:
gi-13879369, polymer, 149 residues, 17099.287 Da.

Natural source:

Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET 25b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
gi-13879369: MAHIFVYGTLKRGQPNHKVM LDHSHGLAAFRGRGCTVESF PLVIAGEHNIPWLLYLPGKG HCVTGEIYEVDEQMLRFLDD FEDCPSMYQRTALQVQVLEW EGDGDPGDSVQCFVYTTATY APEWLFLPYHESYDSEGPHG LRYNPRENR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	471
15N chemical shifts	153
1H chemical shifts	951

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	gi-13879369	1

Entities:

Entity 1, gi-13879369 149 residues - 17099.287 Da.

1

MET

ALA

HIS

ILE

PHE

VAL

TYR

GLY

THR

LEU

2

LYS

ARG

GLY

GLN

PRO

ASN

HIS

LYS

VAL

MET

3

LEU

ASP

HIS

SER

HIS

GLY

LEU

ALA

PHE

4

ARG

GLY

ARG

GLY

CYS

THR

VAL

GLU

SER

PHE

5

PRO

LEU

VAL

ILE

ALA

GLY

GLU

HIS

ASN

ILE

6

PRO

TRP

LEU

TYR

LEU

PRO

GLY

LYS

GLY

7

HIS

CYS

VAL

THR

GLY

GLU

ILE

TYR

GLU

VAL

8

ASP

GLU

GLN

MET

LEU

ARG

PHE

LEU

ASP

9

PHE

GLU

ASP

CYS

PRO

SER

MET

TYR

GLN

ARG

10

THR

ALA

LEU

GLN

VAL

GLN

VAL

LEU

GLU

TRP

11

GLU

GLY

ASP

GLY

ASP

PRO

GLY

ASP

SER

VAL

12

GLN

CYS

PHE

VAL

TYR

THR

ALA

THR

TYR

13

ALA

PRO

GLU

TRP

LEU

PHE

LEU

PRO

TYR

HIS

14

GLU

SER

TYR

ASP

SER

GLU

GLY

PRO

HIS

GLY

15

LEU

ARG

TYR

ASN

PRO

ARG

GLU

ASN

ARG

Samples:

sample_1: gi-13879369, [U-100% 13C; U-100% 15N], 1.1 ± 0.1 mM; sodium phosphate 25 mM; sodium chloride 50 mM; DTT, [U-100% 2H], 4.5 mM; DTT 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 80.25 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
5D APSY CBCACONH	sample_1	isotropic	sample_conditions_1
5D APSY HACACONH	sample_1	isotropic	sample_conditions_1
4D APSY HACANH	sample_1	isotropic	sample_conditions_1
3D APSY (HA)CANH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D aliphatic 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D aromatic 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

ATNOS, Herrmann, Guntert and Wuthrich - peak picking

CANDID, Herrmann, Guntert and Wuthrich - collection of distance restraints

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

OPAL, Luginbuhl, Guntert, Billeter and Wuthrich - refinement

GAPRO, Hiller, Fiorito, Wider Wuthrich - Geometric analysis of 2D APSY projections

MATCH, Volk, Herrmann, Wuthrich - Backbione assignment from APSY peaks

ASCAN, Fiorito, Herrmann, Wuthrich - Sidechain assignment with NOESY spectra

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz

PDB	1VKB 2KL2
DBJ	BAC34147
GB	AAH06662 EDL00632 EDL00634
REF	NP_663441 XP_006518983
SP	Q923B0
AlphaFold	Q923B0