Download MendeleyCrystal Structure of Ketosteroid Isomerase D38NP39GD99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound
Schwans, J., Ruben, E., Sunden, F., Gonzalez, A., Tsai, Y., Herschlag, D.To be published.
3NBR | pdb_00003nbr
Crystal Structure of Ketosteroid Isomerase D38NP39GD99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound
- PDB DOI: https://doi.org/10.2210/pdb3NBR/pdb
- Classification: ISOMERASE
- Organism(s): Comamonas testosteroni
- Expression System: Escherichia coli BL21
- Mutation(s): Yes
- Deposited: 2010-06-03 Released: 2011-11-23
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.73 Å
- R-Value Free: 0.265 (Depositor), 0.287 (DCC)
- R-Value Work: 0.233 (Depositor), 0.246 (DCC)
- R-Value Observed: 0.234 (Depositor)
Starting Model: experimental
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This is version 1.2 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Steroid Delta-isomerase | 125 | Comamonas testosteroni | Mutation(s): 3 Gene Names: ksi EC: 5.3.3.1 |  | |
UniProt | |||||
Find proteins for P00947 (Comamonas testosteroni) Explore P00947 Go to UniProtKB: P00947 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00947 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ASD Query on ASD | E [auth A] | 4-ANDROSTENE-3-17-DIONE C19 H26 O2 AEMFNILZOJDQLW-QAGGRKNESA-N |  | ||
| SO4 Query on SO4 | B [auth A], C [auth A], D [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.73 Å
- R-Value Free: 0.265 (Depositor), 0.287 (DCC)
- R-Value Work: 0.233 (Depositor), 0.246 (DCC)
- R-Value Observed: 0.234 (Depositor)
Space Group: P 65 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 60.168 | α = 90 |
| b = 60.168 | β = 90 |
| c = 142.585 | γ = 120 |
| Software Name | Purpose |
|---|---|
| SCALA | data scaling |
| MOLREP | phasing |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| Blu-Ice | data collection |
| Web-Ice | data collection |
| XDS | data reduction |
Entry History
Deposition Data
- Released Date: 2011-11-23 Deposition Author(s): Gonzalez, A., Tsai, Y., Schwans, J., Ruben, E., Sunden, F., Herschlag, D.
Revision History (Full details and data files)
- Version 1.0: 2011-11-23
Type: Initial release - Version 1.1: 2017-11-08
Changes: Refinement description - Version 1.2: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description
