BMRB Entry 34739

Name: NMR structure of holo-acp
Published: 2023-03-14

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PDB ID: 8a7z
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34739
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of holo-acp

Deposition date: 2022-06-21 Original release date: 2023-03-14

Authors: Collin, S.; Weissman, K.; Chagot, B.; Gruez, A.

Citation: Collin, S.; Weissman, K.; Chagot, B.; Gruez, A.. "NMR structure of holo-acp" .

Assembly members:
entity_1, polymer, 85 residues, 8882.927 Da.
entity_PNS, non-polymer, 358.348 Da.

Natural source: Common Name: Streptomyces virginiae Taxonomy ID: 1961 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces virginiae

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21 Vector: pBG102

Entity Sequences (FASTA):
entity_1: GPGSAGRQEEIAEEVARLLA GVLYLEPDRLDPEETFLTLG VDSILGVEFVAAVNAAYPVG VKATALYDHPTPAAFARHIA ESLGA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	370
15N chemical shifts	89
1H chemical shifts	602

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	2

Entities:

Entity 1, unit_1 85 residues - 8882.927 Da.

1

GLY

PRO

GLY

SER

ALA

GLY

ARG

GLN

GLU

2

ILE

ALA

GLU

VAL

ALA

ARG

LEU

ALA

3

GLY

VAL

LEU

TYR

LEU

GLU

PRO

ASP

ARG

LEU

4

ASP

PRO

GLU

THR

PHE

LEU

THR

LEU

GLY

5

VAL

ASP

SER

ILE

LEU

GLY

VAL

GLU

PHE

VAL

6

ALA

VAL

ASN

ALA

TYR

PRO

VAL

GLY

7

VAL

LYS

ALA

THR

ALA

LEU

TYR

ASP

HIS

PRO

8

THR

PRO

ALA

PHE

ALA

ARG

HIS

ILE

ALA

9

GLU

SER

LEU

GLY

ALA

Entity 2, unit_2 - C11 H23 N2 O7 P S - 358.348 Da.

1

PNS

Samples:

sample_1: acp5a-holo, [U-13C; U-15N], 1.0 mM; sodium phosphate 100 mM; TCEP 0.5 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6; 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 H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D (HB)CB(CGCD)HD	sample_1	isotropic	sample_conditions_1
2D (HB)CB(CGCDCE)HE	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D TOCSY H(C12-N14)	sample_1	isotropic	sample_conditions_1
2D NOESY H(C12-N14)	sample_1	isotropic	sample_conditions_1
2D NOESY H-H(C12-N14)	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY v1.470, NMRFAM-SPARKY - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRFAM-SPARKY, Lee et al. 2015 - chemical shift assignment

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

TopSpin, Bruker Biospin - collection

NMR spectrometers:

Bruker AVANCE III 600 MHz

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