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BMRB: 27739

8OXP

15N, 13C and 1H backbone resonance assignments of Human FKBP12 protein 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), 107 monomers, 11819.37 Da Detail

GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD VELLKLE

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

Total weight

12623.388 Da

Max. entity weight

11819.37 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 51.9 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	51.9 % (644 of 1240)	36.0 % (233 of 648)	64.3 % (312 of 485)	92.5 % (99 of 107)
Backbone	96.0 % (603 of 628)	92.3 % (203 of 220)	97.7 % (301 of 308)	99.0 % (99 of 100)
Sidechain	18.7 % (132 of 706)	7.0 % (30 of 428)	37.6 % (102 of 271)	0.0 % (0 of 7)
Aromatic	0.0 % (0 of 98)	0.0 % (0 of 49)	0.0 % (0 of 48)	0.0 % (0 of 1)
Methyl	6.5 % (7 of 108)	1.9 % (1 of 54)	11.1 % (6 of 54)

1. FKBP12

GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD VELLKLE

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]	0.7 mM
2	Tacrolimus	natural abundance	1.4 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: 1 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: 1 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: 0.01 ppm, Outliers: 1 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: 0.38 ppm, Outliers: 2 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

Entries sharing articles BMRB: 5 entries Detail

  BMRB: 27733 released on 2018-12-19
    Title 15N, 13C and 1H backbone resonance assignments of the FKBP12 protein from Aspergillus fumigatus bound to FK506
  BMRB: 27734 released on 2018-12-19
    Title 15N, 13C and 1H backbone resonance assignments of FKBP12 from the pathogenic fungi Mucor circinelloides
  BMRB: 27737 released on 2018-12-19
    Title 15N, 13C and 1H backbone resonance assignments of FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506
  BMRB: 27738 released on 2018-12-19
    Title 15N, 13C and 1H backbone resonance assignments of Human FKBP12 protein
  BMRB: 27732 released on 2018-12-18
    Title 15N, 13C and 1H backbone resonance assignments of the apo FKBP12 protein from Aspergillus fumigatus

Related entities 1. FKBP12, : 1 : 69 : 5 : 24 : 264 entities Detail

Interaction partners 1. FKBP12, : 22 interactors Detail

More details for 22 interactors identified by 14 citations

Experiments performed 8 experiments Detail

Chemical shift validation 4 contents Detail

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	602		99.1 (chain: 1, length: 107)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	648	202	31.2
¹³C chemical shifts	485	301	62.1
¹⁵N chemical shifts	113	99	87.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	220	202	91.8
¹³C chemical shifts	214	210	98.1
¹⁵N chemical shifts	100	99	99.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	428	0	0.0
¹³C chemical shifts	271	91	33.6
¹⁵N chemical shifts	13	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	0	0.0
¹³C chemical shifts	57	5	8.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	0	0.0
¹³C chemical shifts	48	0	0.0
¹⁵N chemical shifts	1	0	0.0

Keywords Aspergillus fumigatus, Calcineurin, FK506, FKBP12, Mucor circinelloides

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27739_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

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Found 1 Document (0.96 seconds)

BMRB: 27739

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 5 entries Detail

Related entities 1. FKBP12, : 1 : 69 : 5 : 24 : 264 entities Detail

Interaction partners 1. FKBP12, : 22 interactors Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 4 contents Detail