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BMRB: 27737

6VCT

15N, 13C and 1H backbone resonance assignments of FKBP12 protein from the pathogenic fungi Mucor circinelloides 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), 108 monomers, 11797.25 Da Detail

MGVTVERIAP GDGKNFPKKG DKVTIHYVGT LENGDKFDSS RDRGSPFQCT IGVGQVIKGW DEGVTQLSVG EKARLICTHD YAYGERGYPG LIPPKATLNF EVELIKIN

2. 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN (non-polymer), 804.018 Da

Total weight

12601.268 Da

Max. entity weight

11797.25 Da

Source organism

Mucor circinelloides

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 70.9 %, Completeness (bb): 97.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.9 % (876 of 1236)	63.7 % (410 of 644)	75.7 % (365 of 482)	91.8 % (101 of 110)
Backbone	97.8 % (622 of 636)	96.9 % (218 of 225)	98.1 % (303 of 309)	99.0 % (101 of 102)
Sidechain	49.9 % (346 of 693)	45.8 % (192 of 419)	57.9 % (154 of 266)	0.0 % (0 of 8)
Aromatic	10.9 % (10 of 92)	8.7 % (4 of 46)	13.3 % (6 of 45)	0.0 % (0 of 1)
Methyl	58.8 % (67 of 114)	59.6 % (34 of 57)	57.9 % (33 of 57)

1. FKBP12

MGVTVERIAP GDGKNFPKKG DKVTIHYVGT LENGDKFDSS RDRGSPFQCT IGVGQVIKGW DEGVTQLSVG EKARLICTHD YAYGERGYPG LIPPKATLNF EVELIKIN

Show sample condition

Sample

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

#	Name	Isotope labeling	Concentration
1	FKBP12	[U-98% 13C; U-98% 15N]	0.5 mM
2	Tacrolimus	natural abundance	1.0 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	0.02 %

LACS Plot; CA

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

Referencing offset: -0.23 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.23 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.14 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.14 ppm, Outliers: 3 Detail

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

Related entities 1. FKBP12, : 1 : 1 : 384 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC