Download MendeleyStructural basis of NSAID selectivity for the aldo-keto reductase 1C family
Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.To be published.
4JQ1
AKR1C2 complex with naproxen
- PDB DOI: https://doi.org/10.2210/pdb4JQ1/pdb
- Classification: Oxidoreductase/Oxidoreductase inhibitor
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2013-03-19 Released: 2014-04-02
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.236
- R-Value Work: 0.192
- R-Value Observed: 0.194
Starting Model: experimental
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This is version 1.4 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 |
| Aldo-keto reductase family 1 member C2 | 331 | Homo sapiens | Mutation(s): 0 Gene Names: AKR1C2, DDH2 EC: 1 (PDB Primary Data), 1.3.1.20 (PDB Primary Data), 1.1.1.213 (PDB Primary Data), 1.1.1.53 (UniProt), 1.1.1.209 (UniProt), 1.1.1.62 (UniProt), 1.1.1.357 (UniProt), 1.1.1.112 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P52895 (Homo sapiens) Explore P52895 Go to UniProtKB: P52895 | |||||
PHAROS: P52895 GTEx: ENSG00000151632 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P52895 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP Query on NAP | D [auth A], H [auth B] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| NPS Query on NPS | C [auth A], G [auth B] | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid C14 H14 O3 CMWTZPSULFXXJA-VIFPVBQESA-N |  | ||
| TLA Query on TLA | F [auth A] | L(+)-TARTARIC ACID C4 H6 O6 FEWJPZIEWOKRBE-JCYAYHJZSA-N |  | ||
| PO4 Query on PO4 | J [auth B] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| EDO Query on EDO | E [auth A], I [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.236
- R-Value Work: 0.192
- R-Value Observed: 0.194
- Space Group: H 3 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 142.519 | α = 90 |
| b = 142.519 | β = 90 |
| c = 205.773 | γ = 120 |
| Software Name | Purpose |
|---|---|
| Blu-Ice | data collection |
| PHASER | phasing |
| REFMAC | refinement |
| XDS | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2014-04-02 Deposition Author(s): Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Revision History (Full details and data files)
- Version 1.0: 2014-04-02
Type: Initial release - Version 1.1: 2014-10-15
Changes: Structure summary - Version 1.2: 2018-01-24
Changes: Advisory, Structure summary - Version 1.3: 2024-02-28
Changes: Advisory, Data collection, Database references, Derived calculations - Version 1.4: 2024-04-03
Changes: Refinement description
