Structure-based Optimization of Potent, Cell-Active Hydroxylactam Inhibitors of Lactate Dehydrogenase
Wei, B., Robarge, K., Labadie, S.S., Chen, J., Corson, L.B., DiPasquale, A., Eigenbrot, C., Ultsch, M.To be published.
Experimental Data Snapshot
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
L-lactate dehydrogenase A chain | 332 | Homo sapiens | Mutation(s): 0  Gene Names: LDHA, PIG19 EC: 1.1.1.27 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00338 (Homo sapiens) Explore P00338  Go to UniProtKB:  P00338 | |||||
PHAROS:  P00338 GTEx:  ENSG00000134333  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P00338 | ||||
Sequence AnnotationsExpand | |||||
|
Ligands 4 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
NAI Query on NAI | E [auth A], I [auth B], L [auth C], O [auth D] | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE C21 H29 N7 O14 P2 BOPGDPNILDQYTO-NNYOXOHSSA-N | |||
D4S Query on D4S | H [auth A], K [auth B], N [auth C], Q [auth D] | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one C21 H16 Cl N O3 S2 UHNGEDKMVUGEAD-OAQYLSRUSA-N | |||
EPE Query on EPE | F [auth A], J [auth B], M [auth C] | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID C8 H18 N2 O4 S JKMHFZQWWAIEOD-UHFFFAOYSA-N | |||
SO4 Query on SO4 | G [auth A], P [auth D] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |
Length ( ? ) | Angle ( ? ) |
---|---|
a = 78.541 | ¦Á = 90 |
b = 81.493 | ¦Â = 98.55 |
c = 103.532 | ¦Ã = 90 |
Software Name | Purpose |
---|---|
SCALEPACK | data scaling |
REFMAC | refinement |
PDB_EXTRACT | data extraction |
HKL-2000 | data reduction |
PHASER | phasing |