BMRB Entry 16931

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16931

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Title:
Ligand Induced Changes in FKBP12 ps-ns Dynamics: The Rapamycin-Bound Enzyme
Deposition date:
2010-05-14
Original release date:
2010-11-18
Authors:
Sapienza, Paul; Lee, Andrew
Citation:

Citation: Sapienza, Paul; Mauldin, Randall; Lee, Andrew. "Multi-Timescale Dynamics Study of FKBP12 Along the Rapamycin-mTOR Binding Coordinate."  J. Mol. Biol. 405, 378-394 (2011).
PubMed: 21073880

Assembly members:

Assembly members:
FKBP12, polymer, 107 residues, 11819.5 Da.
RAPAMYCIN IMMUNOSUPPRESSANT DRUG, non-polymer, 914.172 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   Vector: pGEX

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FKBP12: GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE

Data typeCount
13C chemical shifts253
15N chemical shifts99
1H chemical shifts267
order parameters134

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1FKBP121
2rapamycin2

Entities:

Entity 1, FKBP12 107 residues - 11819.5 Da.

1   GLYVALGLNVALGLUTHRILESERPROGLY
2   ASPGLYARGTHRPHEPROLYSARGGLYGLN
3   THRCYSVALVALHISTYRTHRGLYMETLEU
4   GLUASPGLYLYSLYSPHEASPSERSERARG
5   ASPARGASNLYSPROPHELYSPHEMETLEU
6   GLYLYSGLNGLUVALILEARGGLYTRPGLU
7   GLUGLYVALALAGLNMETSERVALGLYGLN
8   ARGALALYSLEUTHRILESERPROASPTYR
9   ALATYRGLYALATHRGLYHISPROGLYILE
10   ILEPROPROHISALATHRLEUVALPHEASP
11   VALGLULEULEULYSLEUGLU

Entity 2, rapamycin - C51 H79 N O13 - 914.172 Da.

1   RAP

Samples:

sample_1: FKBP12, [U-98% 15N], 1.5 mM; potassium phosphate 25 mM; sodium azide 0.02%; H2O 90%; D2O 10%; rapamycin 1.5 mM

sample_2: FKBP12, [U-99% 13C; U-98% 15N], 1.5 mM; potassium phosphate 25 mM; sodium azide 0.02%; H2O 90%; D2O 10%; rapamycin 1.5 mM

sample_3: FKBP12, [U-10% 13C; U-98% 15N], 1.5 mM; potassium phosphate 25 mM; sodium azide 0.02%; H2O 90%; D2O 10%; rapamycin 1.5 mM

sample_4: FKBP12, [U-99% 13C; U-98% 15N; U-50% 2H], 1.5 mM; potassium phosphate 25 mM; sodium azide 0.02%; H2O 90%; D2O 10%; rapamycin 1.5 mM

sample_5: FKBP12, [U-99% [1]-13C; U-98% 15N;], 1.5 mM; potassium phosphate 25 mM; sodium azide 0.02%; H2O 90%; D2O 10%; rapamycin 1.5 mM

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298.15 K

Experiments:

NameSampleSample stateSample conditions
CBCA(CO)NHsample_2isotropicsample_conditions_1
HNCACBsample_2isotropicsample_conditions_1
HCCH3-TOCSYsample_2isotropicsample_conditions_1
2D HMBCsample_2isotropicsample_conditions_1
3D LRCCsample_2isotropicsample_conditions_1
(HB)CB(CGCD)HDsample_2isotropicsample_conditions_1
(HB)CB(CGCDCE)HEsample_2isotropicsample_conditions_1
15N T1sample_1isotropicsample_conditions_1
15N T2sample_1isotropicsample_conditions_1
{1H}-15N NOEsample_1isotropicsample_conditions_1
2H T1sample_4isotropicsample_conditions_1
2H T2sample_4isotropicsample_conditions_1
ARO 13C T1sample_5isotropicsample_conditions_1
ARO 13C T2sample_5isotropicsample_conditions_1
ARO {1H}-13C NOEsample_5isotropicsample_conditions_1

Software:

VNMR, Varian - collection

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

NMRView, Johnson, One Moon Scientific - data analysis

relxn2.2 - data analysis

NMR spectrometers:

  • Varian INOVA 500 MHz
  • Varian INOVA 600 MHz

Related Database Links:

BMRB 11471 16925 16933 19240 19241
PDB
DBJ BAB22351 BAB27125 BAB31680 BAE32804 BAE40271
EMBL CAA36462 CAA39272 CAA42762 CAG28541 CAG46965
GB AAA19163 AAA31252 AAA35844 AAA58472 AAA58476
PRF 1613455A
REF NP_000792 NP_001030533 NP_001033089 NP_001164597 NP_001239119
SP P18203 P26883 P62942 P62943 Q62658
TPG DAA23300
AlphaFold P18203 P26883 P62942 P62943 Q62658

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