BMRB Entry 4230

Name: Solution Structure of delta-5-3-Ketosteroid Isomerase Complexed with the Steroid 19-Nortestosterone- Hemisuccinate
Published: 2007-07-13

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PDB ID: 1buq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4230
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

1998-09-05

Original release date:

2007-07-13

Authors:

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

Citation:

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).
PubMed: 9778345

Assembly members:

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:

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

Experimental source:

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

Entity Sequences (FASTA):

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

Data sets:

assigned_chemical_shifts
- shift_set_1

Data type	Count
13C chemical shifts	468
15N chemical shifts	126
1H chemical shifts	779

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	ksi monomer 1	1
2	ksi monomer 2	1
3	ligand 1	.
4	ligand 2	.

Entities:

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

1

MET

ASN

THR

PRO

GLU

HIS

MET

THR

ALA

VAL

2

VAL

GLN

ARG

TYR

VAL

ALA

LEU

ASN

ALA

3

GLY

ASP

LEU

ASP

GLY

ILE

VAL

ALA

LEU

PHE

4

ALA

ASP

ALA

THR

VAL

GLU

ASP

PRO

VAL

5

GLY

SER

GLU

PRO

ARG

SER

GLY

THR

ALA

6

ILE

ARG

GLU

PHE

ALA

ASN

SER

LEU

LYS

7

LEU

PRO

LEU

ALA

VAL

GLU

LEU

THR

GLN

GLU

8

VAL

ARG

ALA

VAL

ALA

ASN

GLU

ALA

PHE

9

ALA

PHE

THR

VAL

SER

PHE

GLU

PHE

GLN

GLY

10

ARG

LYS

THR

VAL

ALA

PRO

ILE

ASH

HIS

11

PHE

ARG

PHE

ASN

GLY

ALA

GLY

LYS

VAL

12

SER

MET

ARG

ALA

LEU

PHE

GLY

GLU

LYS

ASN

13

ILE

HIS

ALA

GLY

ALA

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:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	not available	sample_cond_1
2D TOCSY	sample_1	not available	sample_cond_1
2D 1H-15N HSQC	sample_1	not available	sample_cond_1
2D 1H-13C Ct-HSQC	sample_1	not available	sample_cond_1
3D 1H-13C-filtered	sample_1	not available	sample_cond_1
NOESY-HSQC	sample_1	not available	sample_cond_1
3D 1H-15N TOCSY-HSQC	sample_1	not available	sample_cond_1
3D 1H-13C-NOESY-HSQC	sample_1	not available	sample_cond_1
3D 1H-15N	sample_1	not available	sample_cond_1
HMQC-NOESY-HSQC	sample_1	not available	sample_cond_1
3D HCCH-TOCSY	sample_1	not available	sample_cond_1
3D 1H-13C HMQC-NOESY-HSQC	sample_1	not available	sample_cond_1
3D HNCO	sample_1	not available	sample_cond_1
3D HNCACB	sample_1	not available	sample_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

PDB	1BUQ 1ISK 3M8C 3NHX 3NXJ 3T8U
GB	AAA25871 AAA25872 EHN64448
REF	WP_003078309
SP	P00947
AlphaFold	P00947