BMRB: 27733

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

Authors

Gobeil, S.M.C., Bobay, B.G., Spicer, L.D., Venters, R.A.

Assembly

FKBP12 FK506 complex

Entity

1. FKBP12 (polymer, Thiol state: all free), 112 monomers, 12129.58 Da Detail

MGVTKELKSP GNGVDFPKKG DFVTIHYTGR LTDGSKFDSS VDRNEPFQTQ IGTGRVIKGW DEGVPQMSLG EKAVLTITPD YGYGARGFPP VIPGNSTLIF EVELLGINNK RA

2. FKBP12 FK506 complex, entity FK5 (non-polymer), 804.018 Da

Total weight

12933.598 Da

Max. entity weight

12129.58 Da

Source organism

Aspergillus fumigatus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 50.8 %, Completeness (bb): 96.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	50.8 % (651 of 1281)	34.0 % (227 of 667)	64.1 % (321 of 501)	91.2 % (103 of 113)
Backbone	96.8 % (635 of 656)	93.1 % (216 of 232)	98.8 % (316 of 320)	99.0 % (103 of 104)
Sidechain	15.4 % (111 of 721)	2.5 % (11 of 435)	36.1 % (100 of 277)	0.0 % (0 of 9)
Aromatic	0.0 % (0 of 100)	0.0 % (0 of 50)	0.0 % (0 of 49)	0.0 % (0 of 1)
Methyl	10.3 % (12 of 116)	8.6 % (5 of 58)	12.1 % (7 of 58)

1. FKBP12

MGVTKELKSP GNGVDFPKKG DFVTIHYTGR LTDGSKFDSS VDRNEPFQTQ IGTGRVIKGW DEGVPQMSLG EKAVLTITPD YGYGARGFPP VIPGNSTLIF EVELLGINNK RA

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details FKBP12/ FK506 Complex

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-95% 13C; U-95% 15N]		0.39 mM
2	Tacrolimus	natural abundance		0.8 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %

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LACS Plot; CA

Referencing offset: -0.37 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.37 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.12 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.27 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Release date

2018-12-19

Citation

¹⁵N, ¹³C and ¹H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus
Gobeil, S.M.C., Bobay, B.G., Spicer, L.D., Venters, R.A.
Biomol. NMR Assign. (2019), 13, 207-212, PubMed 30707421 , DOI 10.1007/s12104-019-09878-x , Abstract

Entries sharing articles BMRB: 5 entries Detail

Related entities 1. FKBP12, : 1 : 2 : 5 : 374 entities Detail

Experiments performed 8 experiments Detail

Chemical shift validation 4 contents Detail