BMRB Entry 27733

Name: 15N, 13C and 1H backbone resonance assignments of the FKBP12 protein from Aspergillus fumigatus bound to FK506
Published: 2019-03-08

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27733

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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:

15N, 13C and 1H backbone resonance assignments of the FKBP12 protein from Aspergillus fumigatus bound to FK506

Deposition date:

2018-12-20

Original release date:

2019-03-08

Authors:

Gobeil, Sophie; Bobay, Benjamin; Spicer, Leonard; Venters, Ronald

Citation:

Citation: Gobeil, Sophie; Bobay, Benjamin; Spicer, Leonard; Venters, Ronald. "15N, 13C and 1H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus" Biomol. NMR Assignments 13, 207-212 (2019).
PubMed: 30707421

Assembly members:

Assembly members:
FKBP12, polymer, 112 residues, 12000 Da.
entity_FK5, non-polymer, 804.018 Da.

Natural source:

Natural source: Common Name: Aspergillus fumigatus Taxonomy ID: 746128 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Aspergillus fumigatus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FKBP12: MGVTKELKSPGNGVDFPKKG DFVTIHYTGRLTDGSKFDSS VDRNEPFQTQIGTGRVIKGW DEGVPQMSLGEKAVLTITPD YGYGARGFPPVIPGNSTLIF EVELLGINNKRA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	316
15N chemical shifts	103
1H chemical shifts	215

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	FKBP12	1
2	Tacrolimus	2

Entities:

Entity 1, FKBP12 112 residues - 12000 Da.

1

MET

GLY

VAL

THR

LYS

GLU

LEU

LYS

SER

PRO

2

GLY

ASN

GLY

VAL

ASP

PHE

PRO

LYS

GLY

3

ASP

PHE

VAL

THR

ILE

HIS

TYR

THR

GLY

ARG

4

LEU

THR

ASP

GLY

SER

LYS

PHE

ASP

SER

5

VAL

ASP

ARG

ASN

GLU

PRO

PHE

GLN

THR

GLN

6

ILE

GLY

THR

GLY

ARG

VAL

ILE

LYS

GLY

TRP

7

ASP

GLU

GLY

VAL

PRO

GLN

MET

SER

LEU

GLY

8

GLU

LYS

ALA

VAL

LEU

THR

ILE

THR

PRO

ASP

9

TYR

GLY

TYR

GLY

ALA

ARG

GLY

PHE

PRO

10

VAL

ILE

PRO

GLY

ASN

SER

THR

LEU

ILE

PHE

11

GLU

VAL

GLU

LEU

GLY

ILE

ASN

LYS

12

ARG

ALA

Entity 2, Tacrolimus - C44 H69 N O12 - 804.018 Da.

1

FK5

Samples:

sample_1: FKBP12, [U-95% 13C; U-95% 15N], 0.39 mM; Tacrolimus 0.8 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 100 mM; pH: 6.0; pressure: 1 atm; temperature: 273 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 HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1

Software:

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

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

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

SPARKY, Goddard - data analysis, peak picking

TOPSPIN, Bruker Biospin - collection

VNMRJ, Varian - collection

NMR spectrometers:

Bruker Avance 600 MHz