Table 4.
Docking Interactions Between Human topIIα ATPase and KA39, KA25, KA26, and Etoposide
| Compound | Binding Score | Hydrogen Bonds |
Interacting Residues |
|---|---|---|---|
| KA39 | −6.8 | Ser149 | Ile141, Thr147, Lys168, Ser148, Asn91, Tyr34, Ser149, Asn150, Ile33, Glu155, Arg98, Thr159, Lys157, Asp94, Ile125, Asn95, Asn120, Thr215, Phe142 |
| KA25 | −7.6 | Asn120 Thr215 Asn150 | Ile118, Asn120, Asn95, Thr215, Ile125, Asp94, Arg98, Lys157, Thr159, Gln97, Asn150, Ser149, Gly161, Ile141, Asn91, Phe142, Phe177, Ala167, Ile88, Ala92, Ile217 |
| KA26 | −7.6 | Asn120 Thr215 Asn150 | Ile118, Asn120, Asn95, Thr215, Ile125, Asp94, Arg98, Thr159, Lys157, Gln97, Asn150, Ser149, Ile141, Asn91, Phe142, Ala167, Phe177, Ile88, Ala92, Ile217 |
| Etoposide | −6.9 | Asn91 Asp94 Ser149 Tyr34 |
Asn95, Asn120, Ala92, Thr215, Ile125, Phe142, Asn91, Gly161, Val90, Asp94, Glu87, Arg162, Lys378, Gln376, Gly166, Tyr165, Asn163, Ala167, Gly164, Thr147, Ile141, Ser148, Asn150, Ser149, Lys168, Arg98, Thr159, Tyr34, Lys157, Ile33 |