BMRB Entry 4230
Click here to enlarge.
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
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
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:
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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 468 |
| 15N chemical shifts | 126 |
| 1H chemical shifts | 779 |
Additional metadata:
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 | ALA | LEU | ASN | ALA | ||||
| 3 | GLY | ASP | LEU | ASP | GLY | ILE | VAL | ALA | LEU | PHE | ||||
| 4 | ALA | ASP | ASP | ALA | THR | VAL | GLU | ASP | PRO | VAL | ||||
| 5 | GLY | SER | GLU | PRO | ARG | SER | GLY | THR | ALA | ALA | ||||
| 6 | ILE | ARG | GLU | PHE | 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 | ALA | PHE | ||||
| 9 | ALA | PHE | THR | VAL | SER | PHE | GLU | PHE | GLN | GLY | ||||
| 10 | ARG | LYS | THR | VAL | VAL | ALA | PRO | ILE | ASH | HIS | ||||
| 11 | PHE | ARG | PHE | ASN | GLY | ALA | GLY | LYS | VAL | 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 |
Related Database Links:
| PDB | 1BUQ 1ISK 3M8C 3NHX 3NXJ 3T8U |
| GB | AAA25871 AAA25872 EHN64448 |
| REF | WP_003078309 |
| SP | P00947 |
| AlphaFold | P00947 |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks