BMRB Entry 34575

Name: Solution structure of a non-covalent extended docking domain complex of the Pax NRPS: PaxA T1-CDD/PaxB NDD
Published: 2021-06-02

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PDB ID: 7b2b
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34575
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:

Solution structure of a non-covalent extended docking domain complex of the Pax NRPS: PaxA T1-CDD/PaxB NDD

Deposition date:

2020-11-26

Original release date:

2021-06-02

Authors:

Watzel, J.; Sarawi, S.; Duchardt-Ferner, E.; Bode, H.; Woehnert, J.

Citation:

Citation: Watzel, J.; Sarawi, S.; Duchardt-Ferner, E.; Bode, H.; Woehnert, J.. "NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii." Biomol. NMR Assign. 15, 229-234 (2021).
PubMed: 33675014

Assembly members:

Assembly members:
entity_1, polymer, 135 residues, 15574.582 Da.

Natural source:

Natural source: Common Name: Xenorhabdus cabanillasii Taxonomy ID: 1427517 Superkingdom: Bacteria Kingdom: not available Genus/species: Xenorhabdus cabanillasii

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pET-11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MNNNELTSLPLAERKRLLEL AKAAKLSRQHYDHSSVITQE YAAPQGEIEEQLADIWQTIL KIDRIGRYDNFFELGGHSLL VLQLQSRINEIFDVDISIQQ LFAHPSICQLEECIINAQLL QFDADSLQDIYKSME

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	591
15N chemical shifts	150
1H chemical shifts	977

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 135 residues - 15574.582 Da.

1

MET

ASN

GLU

LEU

THR

SER

LEU

PRO

2

LEU

ALA

GLU

ARG

LYS

ARG

LEU

GLU

LEU

3

ALA

LYS

ALA

LYS

LEU

SER

ARG

GLN

HIS

4

TYR

ASP

HIS

SER

VAL

ILE

THR

GLN

GLU

5

TYR

ALA

PRO

GLN

GLY

GLU

ILE

GLU

6

GLN

LEU

ALA

ASP

ILE

TRP

GLN

THR

ILE

LEU

7

LYS

ILE

ASP

ARG

ILE

GLY

ARG

TYR

ASP

ASN

8

PHE

GLU

LEU

GLY

HIS

SER

LEU

9

VAL

LEU

GLN

LEU

GLN

SER

ARG

ILE

ASN

GLU

10

ILE

PHE

ASP

VAL

ASP

ILE

SER

ILE

GLN

11

LEU

PHE

ALA

HIS

PRO

SER

ILE

CYS

GLN

LEU

12

GLU

CYS

ILE

ASN

ALA

GLN

LEU

13

GLN

PHE

ASP

ALA

ASP

SER

LEU

GLN

ASP

ILE

14

TYR

LYS

SER

MET

GLU

Samples:

sample_1: PaxA T1-CDD, [U-15N], 300 uM; PaxB NDD 360 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_2: PaxA T1-CDD 360 uM; PaxB NDD, [U-15N], 300 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_3: PaxA T1-CDD, [U-13C; U-15N], 300 uM; PaxB NDD 360 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_4: PaxA T1-CDD 360 uM; PaxB NDD, [U-13C; U-15N], 300 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_5: PaxA T1-CDD, [U-13C; U-15N], 300 uM; PaxB NDD 360 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_6: PaxA T1-CDD 360 uM; PaxB NDD, [U-13C; U-15N], 300 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_7: PaxA T1-CDD, [U-10% 13C; U-15N], 300 uM; PaxB NDD 360 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_8: PaxA T1-CDD, [U-15N], 180 uM; PaxB NDD, [U-10% 13C; U-15N], 150 uM; sodium phosphate 50 mM; sodium chloride 100 mM; beta-mercaptoethanol 2 mM; D2O, [U-2H], 5%; DSS 100 uM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_5	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_6	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_7	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_8	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-13C-filtered NOESY aliphatic	sample_5	isotropic	sample_conditions_1
3D 1H-13C-filtered NOESY aliphatic	sample_6	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_3	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_3	isotropic	sample_conditions_1
3D HNCA	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_4	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_3	isotropic	sample_conditions_1
3D HCCH-COSY	sample_3	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_3	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_3	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_3	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_4	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_4	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_4	isotropic	sample_conditions_1
3D HCCH-COSY	sample_4	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_4	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_4	isotropic	sample_conditions_1
3D HNCACB	sample_4	isotropic	sample_conditions_1
3D HNCO	sample_4	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_4	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_4	isotropic	sample_conditions_1

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