BMRB Entry 30802

Name: Solution NMR Structure of DE NOVO DESIGNED Rossmann 3x3 Fold Protein r3x3_bp3, Northeast Structural Genomics Consortium (NESG) Target OR689
Published: 2021-05-14

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PDB ID: 7kbq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30802
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 NMR Structure of DE NOVO DESIGNED Rossmann 3x3 Fold Protein r3x3_bp3, Northeast Structural Genomics Consortium (NESG) Target OR689

Deposition date:

2020-10-02

Original release date:

2021-05-14

Authors:

Liu, G.; Montelione, G.; Northeast Structural Genomics Consortium (NESG), NESG

Citation:

Citation: Koga, N.; Koga, R.; Liu, G.; Castellanos, J.; Montelione, G.; Baker, D.. "Role of backbone strain in de novo design of complex alpha/beta protein structures" Nat. Commun. 12, 3921-3921 (2021).
PubMed: 34168113

Assembly members:

Assembly members:
entity_1, polymer, 135 residues, 15823.438 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MRIIVIIVTDEQKIEDMWEI LKEIGVDRIVIITSNKQLAE RAKELGVDRIFLLTDDELIA EIVKKLGADIVFSENRDIAK KIIRKLKNIIILSNDEQLVK ELQKEASDARVFNVQTKQDF KDLIEKILEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	467
15N chemical shifts	126
1H chemical shifts	1021

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 - 15823.438 Da.

1

MET

ARG

ILE

VAL

ILE

VAL

THR

ASP

2

GLU

GLN

LYS

ILE

GLU

ASP

MET

TRP

GLU

ILE

3

LEU

LYS

GLU

ILE

GLY

VAL

ASP

ARG

ILE

VAL

4

ILE

THR

SER

ASN

LYS

GLN

LEU

ALA

GLU

5

ARG

ALA

LYS

GLU

LEU

GLY

VAL

ASP

ARG

ILE

6

PHE

LEU

THR

ASP

GLU

LEU

ILE

ALA

7

GLU

ILE

VAL

LYS

LEU

GLY

ALA

ASP

ILE

8

VAL

PHE

SER

GLU

ASN

ARG

ASP

ILE

ALA

LYS

9

LYS

ILE

ARG

LYS

LEU

LYS

ASN

ILE

10

ILE

LEU

SER

ASN

ASP

GLU

GLN

LEU

VAL

LYS

11

GLU

LEU

GLN

LYS

GLU

ALA

SER

ASP

ALA

ARG

12

VAL

PHE

ASN

VAL

GLN

THR

LYS

GLN

ASP

PHE

13

LYS

ASP

LEU

ILE

GLU

LYS

ILE

LEU

GLU

HIS

14

HIS

Samples:

sample_1: OR689, [U-100% 13C; U-100% 15N], 0.6 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; 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 aliphatic	sample_1	isotropic	sample_conditions_1
3D HNCO	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 SIMUTANEOUS 1H, 15N, 13C NOESY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

AutoAssign, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

XEASY, Bartels et al. - peak picking

ASDP, Huang, Montelione - structure calculation

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

NMR spectrometers:

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