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 4230

Title: Solution Structure of delta-5-3-Ketosteroid Isomerase Complexed with the Steroid 19-Nortestosterone- Hemisuccinate   PubMed: 9778345

Authors: Massiah, M.; Abeygunawardana, C.; Gittis, A.; Mildvan, A.

Citation: Massiah, M.; Abeygunawardana, C.; Gittis, A.; Mildvan, A.. "Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate"  Biochemistry 37, 14701-14712 (1998).

Assembly members:
3-ketosteroid isomerase-19-nortestosterone-hemisuccinate, polymer, 125 residues, 13500 Da.
SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER, non-polymer, 374.471 Da.

Natural source:   Common Name: Pseudomonas testosteroni   Taxonomy ID: 285   Superkingdom: Eubacteria   Kingdom: not available   Genus/species: Pseudomonas testosteroni

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

Entity Sequences (FASTA):
3-ketosteroid isomerase-19-nortestosterone-hemisuccinate: MNTPEHMTAVVQRYVAALNA GDLDGIVALFADDATVEDPV GSEPRSGTAAIREFFANSLK LPLAVELTQEVRAVANEAAF AFTVSFEFQGRKTVVAPIXH FRFNGAGKVVSMRALFGEKN IHAGA

Data sets:
Data typeCount
13C chemical shifts468
15N chemical shifts126
1H chemical shifts779

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1ksi monomer 11
2ksi monomer 21
3ligand 1.
4ligand 2.

Entities:

Entity 1, ksi monomer 1 125 residues - 13500 Da.

1   METASNTHRPROGLUHISMETTHRALAVAL
2   VALGLNARGTYRVALALAALALEUASNALA
3   GLYASPLEUASPGLYILEVALALALEUPHE
4   ALAASPASPALATHRVALGLUASPPROVAL
5   GLYSERGLUPROARGSERGLYTHRALAALA
6   ILEARGGLUPHEPHEALAASNSERLEULYS
7   LEUPROLEUALAVALGLULEUTHRGLNGLU
8   VALARGALAVALALAASNGLUALAALAPHE
9   ALAPHETHRVALSERPHEGLUPHEGLNGLY
10   ARGLYSTHRVALVALALAPROILEASHHIS
11   PHEARGPHEASNGLYALAGLYLYSVALVAL
12   SERMETARGALALEUPHEGLYGLULYSASN
13   ILEHISALAGLYALA

Entity ., ligand 1 - C22 H30 O5 - 374.471 Da.

1   NTH

Samples:

sample_1: 3-ketosteroid isomerase-19-nortestosterone-hemisuccinate, [U-99% 13C; U-99% 15N], 0.7 mM

sample_cond_1: ionic strength: 30 mM; pH: 7.2; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D NOESYsample_1not availablesample_cond_1
2D TOCSYsample_1not availablesample_cond_1
2D 1H-15N HSQCsample_1not availablesample_cond_1
2D 1H-13C Ct-HSQCsample_1not availablesample_cond_1
3D 1H-13C-filteredsample_1not availablesample_cond_1
NOESY-HSQCsample_1not availablesample_cond_1
3D 1H-15N TOCSY-HSQCsample_1not availablesample_cond_1
3D 1H-13C-NOESY-HSQCsample_1not availablesample_cond_1
3D 1H-15Nsample_1not availablesample_cond_1
HMQC-NOESY-HSQCsample_1not availablesample_cond_1
3D HCCH-TOCSYsample_1not availablesample_cond_1
3D 1H-13C HMQC-NOESY-HSQCsample_1not availablesample_cond_1
3D HNCOsample_1not availablesample_cond_1
3D HNCACBsample_1not availablesample_cond_1

Software:

FELIX v2.3 - FELIX was used to process all the NMR spectra. Processing includes, zero-filling, mirror-imaging, linear prediction, fourier transformation, and baseline correction. FELIX was also used to analyze some of the spectra In-house macros for felix processing of NMR spectra were developed.

NMRView v2.1 - NMRVIEW was used to analyze the 3D 13C-editied NOESY, 2D-NOESY, 3D-15N-edited NOESY, and the 3D-13C-filtered NOESY. In-house macros for peak peaking, peak- analysis, peak volume/intensity calculation, and spectra manipulations were developed.

NMR spectrometers:

  • Varian UnityPlus 600 MHz

Related Database Links:

PDB
GB AAA25871 AAA25872 EHN64448
REF WP_003078309
SP P00947