BMRB Entry 27695

Name: aromatic 1H, 13C chemical shift assignment for FK506 bound FKBP12 C22A
Published: 2018-11-21

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27695

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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:

aromatic 1H, 13C chemical shift assignment for FK506 bound FKBP12 C22A

Deposition date:

2018-11-20

Original release date:

2018-11-21

Authors:

Weininger, Ulrich; Akke, Mikael

Citation:

Citation: Weininger, Ulrich; Modig, Kristofer; Geitner, Anne; Schmidpeter, Philipp; Koch, Johanna; Akke, Mikael. "Dynamics of Aromatic Side Chains in the Active Site of FKBP12" Biochemistry 56, 334-343 (2017).
PubMed: 27936610

Assembly members:

Assembly members:
FKBP12, polymer, 107 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pet11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FKBP12: GVQVETISPGDGRTFPKRGQ TAVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	22
1H chemical shifts	22

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	FKBP12	1

Entities:

Entity 1, FKBP12 107 residues - Formula weight is not available

1

GLY

VAL

GLN

VAL

GLU

THR

ILE

SER

PRO

GLY

2

ASP

GLY

ARG

THR

PHE

PRO

LYS

ARG

GLY

GLN

3

THR

ALA

VAL

HIS

TYR

THR

GLY

MET

LEU

4

GLU

ASP

GLY

LYS

PHE

ASP

SER

ARG

5

ASP

ARG

ASN

LYS

PRO

PHE

LYS

PHE

MET

LEU

6

GLY

LYS

GLN

GLU

VAL

ILE

ARG

GLY

TRP

GLU

7

GLU

GLY

VAL

ALA

GLN

MET

SER

VAL

GLY

GLN

8

ARG

ALA

LYS

LEU

THR

ILE

SER

PRO

ASP

TYR

9

ALA

TYR

GLY

ALA

THR

GLY

HIS

PRO

GLY

ILE

10

ILE

PRO

HIS

ALA

THR

LEU

VAL

PHE

ASP

11

VAL

GLU

LEU

LYS

LEU

GLU

Samples:

sample_1: FKBP12, selective 13C, 1 mM; sodium phosphate 25 mM

sample_conditions_1: ionic strength: 25 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1

Software:

VNMRJ, Varian - collection

NMR spectrometers:

Varian Direct Drive 600 MHz