BMRB Entry 18238

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18238
MolProbity Validation Chart

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Title:
SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL
Deposition date:
2012-02-03
Original release date:
2012-04-16
Authors:
Wysoczanski, Piotr; Mart, Robert; Loveridge, Joel; Williams, Christopher; Whittaker, Sarah; Crump, Matthew; Allemann, Rudolf
Citation:

Citation: Wysoczanski, Piotr; Mart, Robert; Loveridge, E. Joel; Williams, Christopher; Whittaker, Sara B-M; Crump, Matthew; Allemann, Rudolf. "NMR Solution Structure of a Photoswitchable Apoptosis Activating Bak Peptide Bound to Bcl-x(L)."  J. Am. Chem. Soc. 134, 7644-7647 (2012).
PubMed: 22515821

Assembly members:

Assembly members:
BCL-XL, polymer, 185 residues, 21455.721 Da.
PHOTOSWITCHABLE_BAK, polymer, 18 residues, 1911.213 Da.
3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}, non-polymer, 525.340 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: ESCHERICHIA COLI BL21(DE3)   Vector: pET19b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BCL-XL: MSQSNRELVVDFLSYKLSQK GYSWSQFSDVEENRTEAPEG TESEAVKQALREAGDEFELR YRRAFSDLTSQLHITPGTAY QSFEQVVNELFRDGVNWGRI VAFFSFGGALCVESVDKEMQ VLVSRIAAWMATYLNDHLEP WIQENGGWDTFVELYGNNAA AESRKGQERLEHHHHHHLEH HHHHH
PHOTOSWITCHABLE_BAK: XGCVGRALAAFGDCINRX

Data sets:
Data typeCount
13C chemical shifts636
15N chemical shifts183
1H chemical shifts1131

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1BCL-XL1
2PHOTOSWITCHABLE BAK2
333B3

Entities:

Entity 1, BCL-XL 185 residues - 21455.721 Da.

1   METSERGLNSERASNARGGLULEUVALVAL
2   ASPPHELEUSERTYRLYSLEUSERGLNLYS
3   GLYTYRSERTRPSERGLNPHESERASPVAL
4   GLUGLUASNARGTHRGLUALAPROGLUGLY
5   THRGLUSERGLUALAVALLYSGLNALALEU
6   ARGGLUALAGLYASPGLUPHEGLULEUARG
7   TYRARGARGALAPHESERASPLEUTHRSER
8   GLNLEUHISILETHRPROGLYTHRALATYR
9   GLNSERPHEGLUGLNVALVALASNGLULEU
10   PHEARGASPGLYVALASNTRPGLYARGILE
11   VALALAPHEPHESERPHEGLYGLYALALEU
12   CYSVALGLUSERVALASPLYSGLUMETGLN
13   VALLEUVALSERARGILEALAALATRPMET
14   ALATHRTYRLEUASNASPHISLEUGLUPRO
15   TRPILEGLNGLUASNGLYGLYTRPASPTHR
16   PHEVALGLULEUTYRGLYASNASNALAALA
17   ALAGLUSERARGLYSGLYGLNGLUARGLEU
18   GLUHISHISHISHISHISHISLEUGLUHIS
19   HISHISHISHISHIS

Entity 2, PHOTOSWITCHABLE BAK 18 residues - 1911.213 Da.

1   ACEGLYCYSVALGLYARGALALEUALAALA
2   PHEGLYASPCYSILEASNARGNH2

Entity 3, 33B - C16 H14 Cl2 N4 O8 S2 - 525.340 Da.

1   33B

Samples:

sample_1: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; 2-MERCAPTOETHANOL 5 mM; H2O 90%; D2O 10%

sample_2: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; H2O 90%; D2O 10%

sample_3: BCL-XL, [U-98% 13C; U-98% 15N], 1 mM; PHOTOSWITCHABLE BAK 1.1 mM; SODIUM PHOSPHATE 5 mM; D2O 100%

sample_conditions_1: ionic strength: 50 mM; pH: 7.3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
13C, 15N F1, F2 FILTERED 2D 1H-1H NOESYsample_2isotropicsample_conditions_1
13C, 15N F1, F2 FILTERED 2D 1H-1H NOESYsample_3isotropicsample_conditions_1
13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
13C, 15N F1, F2 FILTERED 2D 1H-1H TOCSYsample_3isotropicsample_conditions_1
13C, 15N F2f 2D 1H-1H NOESYsample_2isotropicsample_conditions_1
15N F1, F2 FILTERED 2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

ARIA v2.3, Linge, O'Donoghue and Nilges - refinement, structure solution, refinment

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

NMR spectrometers:

  • VARIAN INOVA 600 MHz
  • Varian INOVA 900 MHz

Related Database Links:

BMRB 18250 18792 18793
PDB
DBJ BAE87681

Download HSQC peak lists in one of the following formats:
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