BMRB: 30006

Solution structure of an octanoyl- loaded acyl carrier protein domain from module MLSA2 of the mycolactone polyketide synthase

Authors

Vance, S., Tkachenko, O., Thomas, B., Bassuni, M., Hong, H., Nietlispach, D., Broadhurst, R.W.

Assembly

Type I modular polyketide synthase

Entity

1. Type I modular polyketide synthase (polymer, Thiol state: not present), 95 monomers, 10224.37 Da Detail

GSHMRLNGLS PQQQQQTLAT LVAAATATVL GHHTPESISP ATAFKDLGID SLTALELRNT LTHNTGLDLP PTLIFDHPTP HALTQHLHTR LTQSH

2. S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate (non-polymer), 484.544 Da

Total weight

10708.914 Da

Max. entity weight

10224.37 Da

Source organism

Mycobacterium ulcerans

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.9 %, Completeness (bb): 82.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	88.9 % (935 of 1052)	96.5 % (517 of 536)	77.8 % (325 of 418)	94.9 % (93 of 98)
Backbone	82.9 % (461 of 556)	97.3 % (183 of 188)	69.6 % (195 of 280)	94.3 % (83 of 88)
Sidechain	95.7 % (561 of 586)	96.0 % (334 of 348)	95.2 % (217 of 228)	100.0 % (10 of 10)
Aromatic	89.3 % (50 of 56)	92.9 % (26 of 28)	85.7 % (24 of 28)
Methyl	98.5 % (130 of 132)	100.0 % (66 of 66)	97.0 % (64 of 66)

1. Type I modular polyketide synthase

GSHMRLNGLS PQQQQQTLAT LVAAATATVL GHHTPESISP ATAFKDLGID SLTALELRNT LTHNTGLDLP PTLIFDHPTP HALTQHLHTR LTQSH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 (±.2) K, pH 7.5 (±.05), Details 150 mM sodium phosphate, 0.1 mM 3,3,3-trimethylsilylpropionate, sodium salt, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	3,3,3-trimethylsilylpropionate, sodium salt	natural abundance		0.1 (±0.05) mM
2	sodium phosphate	natural abundance		150 (±25.0) mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: -0.14 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 carbons	0.0 ppm	internal	direct	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	liquid anhydrous ammonia	nitrogen	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.14 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 carbons	0.0 ppm	internal	direct	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	liquid anhydrous ammonia	nitrogen	0.0 ppm	na	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.07 ppm, Outliers: 3 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 carbons	0.0 ppm	internal	direct	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	liquid anhydrous ammonia	nitrogen	0.0 ppm	na	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 5HV8, Strand ID: A Detail

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Release date

2016-03-13

Citation

Sticky swinging arm dynamics: studies of an acyl carrier protein domain from the mycolactone polyketide synthase
Vance, S., Tkachenko, O., Thomas, B., Bassuni, M., Hong, H., Nietlispach, D., Broadhurst, R.W.
Biochem. J. (2016), 473, 1097-1110, PubMed 26920023 , DOI 10.1042/BCJ20160041 , Abstract

Related entities 1. Type I modular polyketide synthase, : 1 : 1 : 1 : 75 entities Detail

Experiments performed 9 experiments Detail