Download MendeleyHuman Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Hubert, L.-S., Ley, M., Scheer, F., Diederich, W., Heine, A., Klebe, G.To be published.
6TD8
Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
- PDB DOI: https://doi.org/10.2210/pdb6TD8/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2019-11-08 Released: 2020-11-18
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 0.97 Å
- R-Value Free: 0.121
- R-Value Work: 0.109
- R-Value Observed: 0.110
Starting Model: experimental
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This is version 1.1 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 B1 | 316 | Homo sapiens | Mutation(s): 1 Gene Names: AKR1B1, ALDR1, ALR2 EC: 1.1.1.300 (PDB Primary Data), 1.1.1.372 (PDB Primary Data), 1.1.1.54 (PDB Primary Data), 1.1.1.21 (PDB Primary Data) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P15121 (Homo sapiens) Explore P15121 Go to UniProtKB: P15121 | |||||
PHAROS: P15121 GTEx: ENSG00000085662 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P15121 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP Query on NAP | D [auth A] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| 30L (Subject of Investigation/LOI) Query on 30L | B [auth A] | {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid C16 H13 F N2 O6 HOFFXZBMYHZMTN-UHFFFAOYSA-N |  | ||
| CIT Query on CIT | C [auth A] | CITRIC ACID C6 H8 O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 0.97 Å
- R-Value Free: 0.121
- R-Value Work: 0.109
- R-Value Observed: 0.110
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 47.341 | α = 90 |
| b = 66.805 | β = 92.354 |
| c = 49.308 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Coot | model building |
| XDS | data reduction |
| XDS | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2020-11-18 Deposition Author(s): Hubert, L.-S., Ley, M., Heine, A., Klebe, G.
Revision History (Full details and data files)
- Version 1.0: 2020-11-18
Type: Initial release - Version 1.1: 2024-01-24
Changes: Data collection, Database references, Refinement description
