BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 16933

Title: Ligand Induced Changes in FKBP12 ps-ns Dynamics: FKBP12 in complex with rapamycin and the FRB domain from mTOR   PubMed: 21073880

Deposition date: 2010-05-14 Original release date: 2010-11-18

Authors: Sapienza, Paul; Lee, Andrew

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).

Assembly members:
FKBP12, polymer, 107 residues, 11819.5 Da.
FRB, polymer, 102 residues, 12227.9 Da.
RAP, non-polymer, 914.172 Da.

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

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

Entity Sequences (FASTA):
FKBP12: GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE
FRB: GSELIRVAILWHEMWHEGLE EASRLYFGERNVKGMFEVLE PLHAMMERGPQTLKETSFNQ AYGRDLMEAQEWCRKYMKSG NVKDLTQAWDLYYHVFRRIS KQ

Data sets:
Data typeCount
13C chemical shifts185
15N chemical shifts94
1H chemical shifts94
order parameters88

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1FKBP121
2rapamycin3
3FRB2

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 3, rapamycin - C51 H79 N O13 - 914.172 Da.

1   RAP

Entity 2, FRB 102 residues - 12227.9 Da.

1   GLYSERGLULEUILEARGVALALAILELEU
2   TRPHISGLUMETTRPHISGLUGLYLEUGLU
3   GLUALASERARGLEUTYRPHEGLYGLUARG
4   ASNVALLYSGLYMETPHEGLUVALLEUGLU
5   PROLEUHISALAMETMETGLUARGGLYPRO
6   GLNTHRLEULYSGLUTHRSERPHEASNGLN
7   ALATYRGLYARGASPLEUMETGLUALAGLN
8   GLUTRPCYSARGLYSTYRMETLYSSERGLY
9   ASNVALLYSASPLEUTHRGLNALATRPASP
10   LEUTYRTYRHISVALPHEARGARGILESER
11   LYSGLN

Samples:

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

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

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
15N T1sample_1isotropicsample_conditions_1
15N T2sample_1isotropicsample_conditions_1
{1H}-15N NOEsample_1isotropicsample_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
  • Varian INOVA 700 MHz

Related Database Links:

BMRB 11471 16925 16931 19240 19241 11471 6760
PDB
DBJ BAB22351 BAB27125 BAB31680 BAE32804 BAE40271 BAE06077 BAF44666 BAG10549 BAG54371
EMBL CAA36462 CAA39272 CAA42762 CAG28541 CAG46965 CAC15570 CAC42395 CAG01719 CDQ74047
GB AAA19163 AAA31252 AAA35844 AAA58472 AAA58476 AAA20091 AAA58486 AAA65929 AAB32957 AAC39933
PRF 1613455A 2014422A
REF NP_000792 NP_001030533 NP_001033089 NP_001164597 NP_001239119 NP_001070679 NP_001138927 NP_001272677 NP_004949 NP_063971
SP P18203 P26883 P62942 P62943 Q62658 P42345 P42346 Q9JLN9
TPG DAA23300 DAA21300

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts