BMRB Entry 30550

Name: Structure of Aedes aegypti OBP22 in the complex with arachidonic acid
Published: 2018-12-14

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PDB ID: 6nbn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30550
MolProbity Validation Chart

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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: Structure of Aedes aegypti OBP22 in the complex with arachidonic acid PubMed: 32094450

Deposition date: 2018-12-07 Original release date: 2018-12-14

Authors: Jones, D.; Wang, J.

Citation: Wang, Jing; Murphy, Emma; Nix, Jay; Jones, David. "Aedes aegypti Odorant Binding Protein 22 selectively binds fatty acids through a conformational change in its C-terminal tail" Sci. Rep. 10, 3300-3300 (2020).

Assembly members:
entity_1, polymer, 123 residues, 14400.319 Da.
entity_ACD, non-polymer, 304.467 Da.

Natural source: Common Name: Yellowfever mosquito Taxonomy ID: 7159 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Aedes aegypti

Experimental source: Production method: recombinant technology Host organism: ESCHERICHIA COLI BL21(DE3)

Entity Sequences (FASTA):
entity_1: MEFTVSTTEDLQRYRTECVS SLNIPADYVEKFKKWEFPED DTTMCYIKCVFNKMQLFDDT EGPLVDNLVHQLAHGRDAEE VRTEVLKCVDKNTDNNACHW AFRGFKCFQKNNLSLIKASI KKD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	537
15N chemical shifts	137
1H chemical shifts	885

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 123 residues - 14400.319 Da.

1

MET

GLU

PHE

THR

VAL

SER

THR

GLU

ASP

2

LEU

GLN

ARG

TYR

ARG

THR

GLU

CYS

VAL

SER

3

SER

LEU

ASN

ILE

PRO

ALA

ASP

TYR

VAL

GLU

4

LYS

PHE

LYS

TRP

GLU

PHE

PRO

GLU

ASP

5

ASP

THR

MET

CYS

TYR

ILE

LYS

CYS

VAL

6

PHE

ASN

LYS

MET

GLN

LEU

PHE

ASP

THR

7

GLU

GLY

PRO

LEU

VAL

ASP

ASN

LEU

VAL

HIS

8

GLN

LEU

ALA

HIS

GLY

ARG

ASP

ALA

GLU

9

VAL

ARG

THR

GLU

VAL

LEU

LYS

CYS

VAL

ASP

10

LYS

ASN

THR

ASP

ASN

ALA

CYS

HIS

TRP

11

ALA

PHE

ARG

GLY

PHE

LYS

CYS

PHE

GLN

LYS

12

ASN

LEU

SER

LEU

ILE

LYS

ALA

SER

ILE

13

LYS

ASP

Entity 2, entity_2 - C20 H32 O2 - 304.467 Da.

1

ACD

Samples:

sample_1: OBP22, [U-13C; U-15N], 650 ± 15 uM; ARACHIDONIC ACID 650 ± 30 uM; sodium phosphate 20 ± 0.2 mM

sample_2: ARACHIDONIC ACID 670 ± 30 uM; sodium phosphate 20 ± 0.2 mM; Aedes aegypti odorant binding protein 22, [U-95% 13C; U-98% 15N], 670 ± 15 uM

sample_conditions_1: ionic strength: 20 mM; pH: 6.5; pressure: 820 mbar; temperature: 298 K

sample_conditions_2: ionic strength: 20 mM; pH: 6.1 pD; pressure: 820 mbar; 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
2D 1H-13C HSQC aromatic	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 C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 13C/15N- NOESY-HSQC	sample_1	isotropic	sample_conditions_1
3D (HACA)CO(CA)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
2D 12C-filtered-1H-1H-NOESY	sample_2	isotropic	sample_conditions_2
3D 12C-filtered-13C/15N-editedNOESY-HSQC	sample_2	isotropic	sample_conditions_2
3D 13C/15N-NOESY-HSQC (AROMATIC)	sample_1	isotropic	sample_conditions_1
3D HAHB	sample_2	isotropic	sample_conditions_2
2D 12C-filterd-1H-1H-TOCSY	sample_2	isotropic	sample_conditions_2
2D (HB)CB(CGCDCE)HE	sample_2	isotropic	sample_conditions_2
2D (HB)CB(CGCD)HD	sample_2	isotropic	sample_conditions_2
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_2

Software:

Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

ARIA v2.3.2, Linge, O'Donoghue and Nilges - structure calculation

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

NMR spectrometers:

Varian DD2 900 MHz
Varian INOVA 600 MHz

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