Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Klee, L.-S., Heine, A., Klebe, G., Scheer, F.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Aldo-keto reductase family 1 member B1 | 316 | Homo sapiens | Mutation(s): 2  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 | |||||
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Ligands 3 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
NAP Query on NAP | B [auth A] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N | |||
30L (Subject of Investigation/LOI) Query on 30L | C [auth A] | {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid C16 H13 F N2 O6 HOFFXZBMYHZMTN-UHFFFAOYSA-N | |||
CIT Query on CIT | D [auth A] | CITRIC ACID C6 H8 O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 47.405 | α = 90 |
b = 66.349 | β = 92.382 |
c = 49.3 | γ = 90 |
Software Name | Purpose |
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PHENIX | refinement |
Coot | model building |
XDS | data reduction |
XDS | data scaling |
PHASER | phasing |
Funding Organization | Location | Grant Number |
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Not funded | -- |