BMRB Entry 34886

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34886
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Title:
NMR structure of PKS docking domains
Deposition date:
2023-12-01
Original release date:
2024-05-28
Authors:
Scat, S.; Weissman, K.; Chagot, B.
Citation:

Citation: Scat, S.; Chagot, B.. "NMR structure of PKS docking domains"  .

Assembly members:

Assembly members:
entity_1, polymer, 62 residues, 6649.496 Da.
entity_2, polymer, 49 residues, 5027.303 Da.

Natural source:

Natural source:   Common Name: Methylorubrum extorquens AM1   Taxonomy ID: 272630   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Methylorubrum extorquens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pBG102

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPGSPNSYLPAENEDPDKAV VDLHRSPPKTKDPDLTPSGI IAKVKAGDMTQETARELLLA MR
entity_2: GPGSYMTHFEDHRVGSDRLA ADGEISADEALSMLDAIGTG QSTPTGADD

Data sets:
Data typeCount
13C chemical shifts450
15N chemical shifts114
1H chemical shifts726

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 62 residues - 6649.496 Da.

1   GLYPROGLYSERPROASNSERTYRLEUPRO
2   ALAGLUASNGLUASPPROASPLYSALAVAL
3   VALASPLEUHISARGSERPROPROLYSTHR
4   LYSASPPROASPLEUTHRPROSERGLYILE
5   ILEALALYSVALLYSALAGLYASPMETTHR
6   GLNGLUTHRALAARGGLULEULEULEUALA
7   METARG

Entity 2, unit_2 49 residues - 5027.303 Da.

1   GLYPROGLYSERTYRMETTHRHISPHEGLU
2   ASPHISARGVALGLYSERASPARGLEUALA
3   ALAASPGLYGLUILESERALAASPGLUALA
4   LEUSERMETLEUASPALAILEGLYTHRGLY
5   GLNSERTHRPROTHRGLYALAASPASP

Samples:

sample_1: TobC, [U-100% 13C; U-100% 15N], 1 mM; TobE 2 mM; sodium phosphate 100 mM

sample_2: TobC 2 mM; TobE, [U-100% 13C; U-100% 15N], 1 mM; sodium phosphate 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_2isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
3D HNHAsample_2isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1

Software:

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL - chemical shift assignment, peak picking

CcpNmr Analysis Assign, Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, and Laue ED. - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

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