BMRB: 27510

Backbone 1H, 13C, and 15N Chemical Shift Assignments for hFABP1 triple-mutant (K57A,E77A,K96A)in complex with GW7647

Authors

Chandrashekaran, I.R., Mohanty, B., Scanlon, M.J.

Assembly

hFABP1 K57A, E77A, K96A mutant in complex with GW7647

Entity

1. hFABP1 K57A, E77A, K96A mutant in complex with GW7647 (polymer, Thiol state: all free), 129 monomers, 14180.11 Da Detail

GSMSFSGKYQ LQSQENFEAF MKAIGLPEEL IQKGKDIKGV SEIVQNGKHF KFTITAGSAV IQNEFTVGEE CELETMTGAK VKTVVQLEGD NKLVTTFANI KSVTELNGDI ITNTMTLGDI VFKRISKRI

Formula weight

14180.11 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 40.8 %, Completeness (bb): 66.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	40.8 % (616 of 1510)	27.8 % (218 of 783)	47.0 % (275 of 585)	86.6 % (123 of 142)
Backbone	66.8 % (516 of 772)	53.2 % (143 of 269)	66.9 % (251 of 375)	95.3 % (122 of 128)
Sidechain	25.1 % (215 of 855)	14.6 % (75 of 514)	42.5 % (139 of 327)	7.1 % (1 of 14)
Aromatic	6.5 % (6 of 92)	8.7 % (4 of 46)	4.3 % (2 of 46)
Methyl	25.6 % (40 of 156)	26.9 % (21 of 78)	24.4 % (19 of 78)

1. Human liver fatty acid binding protein (hFABP1) K57A E77A K96A mutant

GSMSFSGKYQ LQSQENFEAF MKAIGLPEEL IQKGKDIKGV SEIVQNGKHF KFTITAGSAV IQNEFTVGEE CELETMTGAK VKTVVQLEGD NKLVTTFANI KSVTELNGDI ITNTMTLGDI VFKRISKRI

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	GW7647	natural abundance		0.3 mM
2	Human liver fatty acid binding protein (hFABP1) mutant K57A, E77A, K96A	[U-99% 13C; U-99% 15N]		0.25 mM
3	D2O	[U-100% 2H]		10 %
4	sodium chloride	natural abundance		50 mM
5	MES	natural abundance		20 mM
6	sodium azide	natural abundance		0.02 %
7	H2O	natural abundance		90 %

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LACS Plot; CA

Referencing offset: 0.07 ppm, Outliers: 1 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: 0.07 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

2018-06-05

Citation

A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor α agonists
Patil, R., Mohanty, B., Liu, B., Chandrashekaran, I.R., Headey, S.J., Williams, M.L., Clements, C.S., Ilyichova, O., Doak, B.C., Genissel, P., Weaver, R.J., Vuillard, L., Halls, M.L., Porter, C., Scanlon, M.J.
J. Biol. Chem. (2018), 294, 3720-3734, PubMed 30598509 , DOI 10.1074/jbc.RA118.006848 , Abstract

Entries sharing articles BMRB: 3 entries Detail

Related entities 1. hFABP1 K57A, E77A, K96A mutant in complex with GW7647, : 1 : 28 : 187 entities Detail

Interaction partners 1. hFABP1 K57A, E77A, K96A mutant in complex with GW7647, : 2 interactors Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail