BMRB Entry 16197

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16197
MolProbity Validation Chart

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Title:
NMR Solution Structures of malonyl ACP from the actinorhodin polyketide synthase in Streptomyces coelicolor
Deposition date:
2009-03-06
Original release date:
2009-04-17
Authors:
Crump, Matthew; Evans, Simon; Williams, Christopher; Eliza, Ploskon
Citation:

Citation: Evans, Simon; Williams, Christopher; Arthur, Christopher; Ploskon, Eliza; Wattana-Amorn, Pakorn; Cox, Russell; Crosby, John; Willis, Christine; Simpson, Thomas; Crump, Matthew. "Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)"  J. Mol. Biol. 389, 511-528 (2009).
PubMed: 19361520

Assembly members:

Assembly members:
malonyl ACP, polymer, 86 residues, 9133.160 Da.
3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid, non-polymer, 444.394 Da.

Natural source:

Natural source:   Common Name: Streptomyces coelicolor   Taxonomy ID: 100226   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces coelicolor

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET11c

Entity Sequences (FASTA):

Entity Sequences (FASTA):
malonyl ACP: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:
Data typeCount
13C chemical shifts362
15N chemical shifts92
1H chemical shifts598

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1malonyl ACP1
2SXM2

Entities:

Entity 1, malonyl ACP 86 residues - 9133.160 Da.

1   METALATHRLEULEUTHRTHRASPASPLEU
2   ARGARGALALEUVALGLUSERALAGLYGLU
3   THRASPGLYTHRASPLEUSERGLYASPPHE
4   LEUASPLEUARGPHEGLUASPILEGLYTYR
5   ASPSERLEUALALEUMETGLUTHRALAALA
6   ARGLEUGLUSERARGTYRGLYVALSERILE
7   PROASPASPVALALAGLYARGVALASPTHR
8   PROARGGLULEULEUASPLEUILEASNGLY
9   ALALEUALAGLUALAALA

Entity 2, SXM - C14 H25 N2 O10 P S - 444.394 Da.

1   SXM

Samples:

sample_1: ACP, [U-98% 13C; U-98% 15N], 1-2 ± 0.1 mM; Phosphate 20 ± 2 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
2D 13C,15N filtered NOESYsample_1isotropicsample_conditions_1
2D 13C,15N filtered TOCSYsample_1isotropicsample_conditions_1
2D F2-13C filtered NOESYsample_1isotropicsample_conditions_1

Software:

Analysis_(CCPN) v1.0, Rasmus H. Fogh, Wim F. Vranken, Wayne Boucher, Tim J. Stevens and Ernest D. Laue - chemical shift assignment, peak picking

ARIA v1.2, Linge, O'Donoghue and Nilges - structure solution

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 15658 15659 16196 16199 16200 16201 16202 16203 25284 25287
PDB
EMBL CAA45045 CAC44202
GB AIJ13577 EFD66960 EOY50075 KKD13304
REF NP_629239 WP_003973889
SP Q02054
AlphaFold Q02054

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks