Discovery of indole-2,3-diones as novel class of inhibitors for ALDH isozymes.
Parajuli, B., Kimble-Hill, A., Chen, C.H., Mochly-Rosen, D., Hurley, T.D.To be published.
Experimental Data Snapshot
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Aldehyde dehydrogenase | 469 | Homo sapiens | Mutation(s): 1  Gene Names: ALDH3, ALDH3A1 EC: 1.2.1.5 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P30838 (Homo sapiens) Explore P30838  Go to UniProtKB:  P30838 | |||||
PHAROS:  P30838 GTEx:  ENSG00000108602  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P30838 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 3 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
1VL Query on 1VL | C [auth A], G [auth B] | (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one C21 H23 N3 O4 DHRNQNFHGGYALM-FQEVSTJZSA-N | |||
ACT Query on ACT | F [auth A], J [auth B] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M | |||
K Query on K | D [auth A], E [auth A], H [auth B], I [auth B] | POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 61.257 | α = 90 |
b = 86.396 | β = 90 |
c = 170.225 | γ = 90 |
Software Name | Purpose |
---|---|
HKL-3000 | data collection |
AMoRE | phasing |
REFMAC | refinement |
HKL-3000 | data reduction |
HKL-3000 | data scaling |