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 18755

Title: NMR Structure of Mdm2 (6-125) with Pip-1   PubMed: 22991965

Deposition date: 2012-10-02 Original release date: 2012-11-02

Authors: Michelsen, Klaus; Jordan, John; Lewis, Jeffrey; Long, Alexander; Yang, Evelyn; Rew, Yosup; Zhou, Jing; Yakowec, Peter; Schnier, Paul; Huang, Xin; Poppe, Leszek

Citation: Michelsen, Klaus; Jordan, John; Lewis, Jeffrey; Long, Alexander; Yang, Evelyn; Rew, Yosup; Zhou, Jing; Yakowec, Peter; Schnier, Paul; Huang, Xin; Poppe, Leszek. "Ordering of the N-terminus of human MDM2 by small molecule inhibitors."  J. Am. Chem. Soc. 134, 17059-17067 (2012).

Assembly members:
entity_1, polymer, 124 residues, 13882.983 Da.
{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid, non-polymer, 478.408 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   Vector: Proprietary

Entity Sequences (FASTA):
entity_1: MCNTNMSVPTDGAVTTSQIP ASEQETLVRPKPLLLKLLKS VGAQKDTYTMKEVLFYLGQY IMTKRLYDEKQQIVYCSNDL LGDLFGVPSFSVKEHRKIYT MIYRNLVVVNQQESSDSGTS VSEN

Data sets:
Data typeCount
13C chemical shifts405
15N chemical shifts113
1H chemical shifts609

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2(5-HYDROXY-1H-INDOL-3-YL)ACETIC ACID_12
3(5-HYDROXY-1H-INDOL-3-YL)ACETIC ACID_22

Entities:

Entity 1, entity_1 124 residues - 13882.983 Da.

1   METCYSASNTHRASNMETSERVALPROTHR
2   ASPGLYALAVALTHRTHRSERGLNILEPRO
3   ALASERGLUGLNGLUTHRLEUVALARGPRO
4   LYSPROLEULEULEULYSLEULEULYSSER
5   VALGLYALAGLNLYSASPTHRTYRTHRMET
6   LYSGLUVALLEUPHETYRLEUGLYGLNTYR
7   ILEMETTHRLYSARGLEUTYRASPGLULYS
8   GLNGLNILEVALTYRCYSSERASNASPLEU
9   LEUGLYASPLEUPHEGLYVALPROSERPHE
10   SERVALLYSGLUHISARGLYSILETYRTHR
11   METILETYRARGASNLEUVALVALVALASN
12   GLNGLNGLUSERSERASPSERGLYTHRSER
13   VALSERGLUASN

Entity 2, (5-HYDROXY-1H-INDOL-3-YL)ACETIC ACID_1 - C25 H29 Cl2 N O4 - 478.408 Da.

1   0R3

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 500 uM; sodium chloride 50 mM; sodium phosphate 20 mM; DTT, [U-100% 2H], 5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 288.15 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement, structure solution

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 11569 18876 2410
PDB
DBJ BAF83030 BAJ17752
EMBL CAA78055 CAD23251 CAD36959 CAH89564 CAP16708
GB AAA60568 AAI48523 AAI52385 AAI52391 AAI53118
PRF 1814460A
REF NP_001124685 NP_001138809 NP_001138811 NP_001253331 NP_002383
SP Q00987

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