Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.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 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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Ligands 5 Unique | |||||
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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 | |||
SUZ Query on SUZ | C [auth A] | [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid C20 H17 F O3 S MLKXDPUZXIRXEP-LQVWSKNFSA-N | |||
TLA Query on TLA | G [auth A] | L(+)-TARTARIC ACID C4 H6 O6 FEWJPZIEWOKRBE-JCYAYHJZSA-N | |||
PO4 Query on PO4 | L [auth B] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K | |||
EDO Query on EDO | E [auth A], F [auth A], I [auth B], J [auth B], K [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 143.165 | α = 90 |
b = 143.165 | β = 90 |
c = 204.89 | γ = 120 |
Software Name | Purpose |
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Blu-Ice | data collection |
PHASER | phasing |
REFMAC | refinement |
XDS | data reduction |
SCALA | data scaling |