BMRB Entry 31007

Name: Evolution avoids a pathological stabilizing interaction in the immune protein S100A9
Published: 2022-09-22

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PDB ID: 7ui5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31007
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:

Evolution avoids a pathological stabilizing interaction in the immune protein S100A9

Deposition date:

2022-03-28

Original release date:

2022-09-22

Authors:

Reardon, P.; Harman, J.; Costello, S.; Warren, G.; Phillips, S.; Connor, P.; Marqusee, S.; Harms, M.

Citation:

Citation: Harman, J.; Reardon, P.; Costello, S.; Warren, G.; Phillips, S.; Connor, P.; Marqusee, S.; Harms, M.. "Evolution avoids a pathological stabilizing interaction in the immune protein S100A9" Proc. Natl. Acad. Sci. U. S. A. 119, e2208029119-e2208029119 (2022).
PubMed: 36194634

Assembly members:

Assembly members:
entity_1, polymer, 114 residues, 13263.934 Da.
entity_CA, non-polymer, 40.078 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: pETDuet-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIFEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	343
15N chemical shifts	86
1H chemical shifts	609

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1
3	unit_3	2
4	unit_4	2
5	unit_5	2
6	unit_6	2

Entities:

Entity 1, unit_1 114 residues - 13263.934 Da.

1

MET

THR

SER

LYS

MET

SER

GLN

LEU

GLU

ARG

2

ASN

ILE

GLU

THR

ILE

ASN

THR

PHE

HIS

3

GLN

TYR

SER

VAL

LYS

LEU

GLY

HIS

PRO

ASP

4

THR

LEU

ASN

GLN

GLY

GLU

PHE

LYS

GLU

LEU

5

VAL

ARG

LYS

ASP

LEU

GLN

ASN

PHE

LEU

LYS

6

LYS

GLU

ASN

LYS

ASN

GLU

LYS

VAL

ILE

GLU

7

HIS

ILE

PHE

GLU

ASP

LEU

ASP

THR

ASN

ALA

8

ASP

LYS

GLN

LEU

SER

PHE

GLU

PHE

ILE

9

MET

LEU

MET

ALA

ARG

LEU

THR

TRP

ALA

SER

10

HIS

GLU

LYS

MET

HIS

GLU

GLY

ASP

GLU

GLY

11

PRO

GLY

HIS

LYS

PRO

GLY

LEU

GLY

12

GLU

GLY

THR

PRO

Entity 2, unit_3 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: TRIS 25 mM; sodium chloride 100 mM; calcium chloride 10 mM; S100A9-M63F, [U-100% 13C; U-100% 15N], 1 mM

sample_conditions_1: ionic strength: 110 mM; pH: 7.4; pressure: 1.01 bar; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D 1H-13C 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
2D HDCB	sample_1	isotropic	sample_conditions_1
2D HECB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III HD 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks