BMRB Entry 18088

Name: Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties
Published: 2012-09-24

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PDB ID: 2llt
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/BMR18088
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:

Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties

Deposition date:

2011-11-17

Original release date:

2012-09-24

Authors:

Lenarcic Zivkovic, Martina; Zareba-Koziol, Monika; Zhukova, Lilia; Poznanski, Jarek; Zhukov, Igor; Wyslouch-Cieszynska, Aleksandra

Citation:

Citation: Lenari ivkovic, Martina; Zarba-Kozio, Monika; Zhukova, Liliya; Poznaski, Jarosaw; Zhukov, Igor; Wysouch-Cieszyska, Aleksandra. "Post-translational S-nitrosylation is an endogenous factor fine tuning the properties of human S100A1 protein." J. Biol. Chem. 287, 40457-40470 (2012).
PubMed: 22989881

Assembly members:

Assembly members:
S100A1 with post-translational S-nitrosylation, strand 1, polymer, 93 residues, 10454.682 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: recombinant technology Host organism: Escherichia coli Vector: pET-30a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100A1 with post-translational S-nitrosylation, strand 1: GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVAXNNFFWENS

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	321
15N chemical shifts	100
1H chemical shifts	652

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A1 with post-translational S-nitrosylation, strand 1	1
2	S100A1 with post-translational S-nitrosylation, strand 2	1

Entities:

Entity 1, S100A1 with post-translational S-nitrosylation, strand 1 93 residues - 10454.682 Da.

1

GLY

SER

GLU

LEU

GLU

THR

ALA

MET

GLU

THR

2

LEU

ILE

ASN

VAL

PHE

HIS

ALA

HIS

SER

GLY

3

LYS

GLU

GLY

ASP

LYS

TYR

LYS

LEU

SER

LYS

4

LYS

GLU

LEU

LYS

GLU

LEU

GLN

THR

GLU

5

LEU

SER

GLY

PHE

LEU

ASP

ALA

GLN

LYS

ASP

6

VAL

ASP

ALA

VAL

ASP

LYS

VAL

MET

LYS

GLU

7

LEU

ASP

GLU

ASN

GLY

ASP

GLY

GLU

VAL

ASP

8

PHE

GLN

GLU

TYR

VAL

LEU

VAL

ALA

9

LEU

THR

VAL

ALA

SNC

ASN

PHE

TRP

10

GLU

ASN

SER

Samples:

sample_1: S100A1_pt, [U-98% 13C; U-98% 15N], 0.8 mM; H2O 90%; D2O 10%; sodium chloride 150 mM

sample_conditions_1: ionic strength: 150 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment, peak picking

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

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

NMR spectrometers:

Varian Uniform NMR System 800 MHz

BMRB	16360 17857 18087 18089 18101 18230 18231 18545
PDB	2L0P 2LHL 2LLS 2LLT 2LLU 2LP2 2LP3 2LUX 2M3W
DBJ	BAE90380 BAG35086 BAG70130 BAG70260
EMBL	CAA41107 CAH90674
GB	AAH14392 AAI41992 AAI48020 AAP35584 AAP36328
PRF	2003367A
REF	NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015
SP	P02639 P23297 Q5RC36
TPG	DAA31796
AlphaFold	P02639 P23297 Q5RC36