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BMRB: 16525

2KOP

NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase

Authors

Ploskon, E., Arthur, C.J., Crump, M.P.

Assembly

Modified Fatty Acid Synthase Acyl Carrier Protein

Entity

1. ACP (polymer, Thiol state: not present), 81 monomers, 8785.706 Da Detail

AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA EERFDVKIPD DDVKNLKTVG DATKYILDHQ A

2. [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate (non-polymer), 484.544 Da

Total weight

9270.25 Da

Max. entity weight

8785.706 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:SER40:OG	2:SYO1:P24

Source organism

Streptomyces coelicolor

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 87.7 %, Completeness (bb): 83.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.7 % (783 of 893)	93.2 % (423 of 454)	78.1 % (278 of 356)	98.8 % (82 of 83)
Backbone	83.0 % (400 of 482)	94.5 % (154 of 163)	70.0 % (168 of 240)	98.7 % (78 of 79)
Sidechain	94.1 % (460 of 489)	92.4 % (269 of 291)	96.4 % (187 of 194)	100.0 % (4 of 4)
Aromatic	93.8 % (30 of 32)	93.8 % (15 of 16)	93.8 % (15 of 16)
Methyl	91.8 % (112 of 122)	88.5 % (54 of 61)	95.1 % (58 of 61)

1. ACP

AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA EERFDVKIPD DDVKNLKTVG DATKYILDHQ A

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	50 mM
2	sodium azide	natural abundance	0.5 mM
3	3-oxooctanyl phosphopantetheine	natural abundance	1 mM
4	ACP	[U-99% 13C; U-99% 15N]	1 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.78 ppm	internal	indirect	0.2514495
¹H	water	protons	4.78 ppm	internal	direct	1.0
¹⁵N	water	protons	4.78 ppm	internal	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KOP, Strand ID: A Detail

Release date

2010-09-02

Citation

Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis
Ploskon, E., Arthur, C.J., Kanari, A., Wattana-amorn, P., Williams, C., Crosby, J., Simpson, T.J., Willis, C.L., Crump, M.P.
Chem. Biol. (2010), 17, 776-785, PubMed 20659690 , DOI 10.1016/j.chembiol.2010.05.024 , Abstract

Related entities 1. ACP, : 1 : 5 : 197 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC