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PDB ID: 9uro
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36756
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
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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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Name: Response regulator RR468 binding with Mg2+
Published: 2026-06-07

Title:

Response regulator RR468 binding with Mg2+

Deposition date:

2025-04-30

Original release date:

2026-06-07

Authors:

Liu, X.; Liu, Y.; Chen, J.; Jiang, L.

Citation:

Citation: Liu, X.; Liu, Y.; Chen, J.; Jiang, L.. "Response regulator RR468 binding with Mg2+" .

Assembly members:

Assembly members:
Response regulator, polymer, 122 residues, 13848.256 Da.
MAGNESIUM ION, non-polymer, 24.305 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 243274 Superkingdom: not available Kingdom: Thermotogati Genus/species: Thermotoga maritima

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Response regulator: MSKKVLLVDDSAVLRKIVSF NLKKEGYEVIEAENGQIALE KLSEFTPDLIVLDIMMPVMD GFTVLKKLQEKEEWKRIPVI VLTAKGGEEDESLALSLGAR KVMRKPFSPSQFIEEVKHLL NE

Data sets:

assigned_chemical_shifts
- starch_output

Data type	Count
13C chemical shifts	357
15N chemical shifts	114
1H chemical shifts	738

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_MG	2

Entities:

Entity 1, entity_1 122 residues - 13848.256 Da.

1

MET

SER

LYS

VAL

LEU

VAL

ASP

2

SER

ALA

VAL

LEU

ARG

LYS

ILE

VAL

SER

PHE

3

ASN

LEU

LYS

GLU

GLY

TYR

GLU

VAL

ILE

4

GLU

ALA

GLU

ASN

GLY

GLN

ILE

ALA

LEU

GLU

5

LYS

LEU

SER

GLU

PHE

THR

PRO

ASP

LEU

ILE

6

VAL

LEU

ASP

ILE

MET

PRO

VAL

MET

ASP

7

GLY

PHE

THR

VAL

LEU

LYS

LEU

GLN

GLU

8

LYS

GLU

TRP

LYS

ARG

ILE

PRO

VAL

ILE

9

VAL

LEU

THR

ALA

LYS

GLY

GLU

ASP

10

GLU

SER

LEU

ALA

LEU

SER

LEU

GLY

ALA

ARG

11

LYS

VAL

MET

ARG

LYS

PRO

PHE

SER

PRO

SER

12

GLN

PHE

ILE

GLU

VAL

LYS

HIS

LEU

13

ASN

GLU

Entity 2, entity_MG - Mg - 24.305 Da.

1

MG

Samples:

sample_1: RR468, [U-100% 13C; U-100% 15N], 0.8 mM; magnesium chloride 10 mM; potassium chloride 50 mM; HEPES 20 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 120 mM; pH: 7.0; pressure: 1 atm; 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 HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA, Keller and Wuthrich - chemical shift assignment

CARA, Keller and Wuthrich - peak picking

NMR spectrometers:

Bruker AVANCE III 850 MHz
Bruker AVANCE III 800 MHz

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

BMRB Entry 36756