Table 4.

Validation of docking setup for HDAC10-inhibitor complexes from the Protein DataBank

PDB ID	Cocryst. ligand	Enzyme (Resolution)	RMSD (Å) of top ranked pose	Best RMSD (Å) among top-5 ranked poses	Best RMSD (Å) and docking rank
5TD7	7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol	drHDAC10 (2.65 Å)	1.91	1.78	0.89 (119)
6UFN	7-[(3-aminopropyl)amino]heptan-2-one	drHDAC10 (2.70 Å)	1.22	0.84	0.66 (292)
6UFO	7-[(3-aminopropyl)amino]-1-methoxyheptan-2-one	drHDAC10 (2.68 Å)	1.08	1.07	0.51 (283)
6UHV	6-[(3-aminopropyl)amino]-N-hydroxyhexanamide	drHDAC10 (2.53 Å)	1.25	1.15	0.75 (110)
6UHU	5-[(3-aminopropyl)amino]pentyl boronic acid	drHDAC10 (2.80 Å)	1.60	1.45	0.72 (166)
6UII	5-[(3-aminopropyl)amino]pentane-1-thiol	drHDAC10 (2.65 Å)	0.81	0.59	0.59 (3)
6UIJ	S-{5-[(3-aminopropyl)amino]pentyl} thioacetate	drHDAC10 (2.90 Å)	1.06	1.05	0.51 (117)
6UIL	7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one	drHDAC10 (2.85 Å)	0.79	0.78	0.57 (216)
6UIM	7-{[(3-aminopropyl)amino]-2-oxoheptyl} thioacetate	drHDAC10 (2.75 Å)	2.93	1.31	0.69 (62)
6VNQ	bishydroxamate	humanized drHDAc10 (2.05 Å)	0.35	0.35	0.32 (16)
6WBQ	hydroxamate	humanized drHDAc10 (2.00 Å)	0.54	0.54	0.54 (1)
6WDV	hydroxamate	humanized drHDAc10 (2.40 Å)	0.53	0.53	0.47 (26)
6WDW	hydroxamate	humanized drHDAc10 (2.20 Å)	0.35	0.39	0.34 (59)
6WDX	hydroxamate	humanized drHDAc10 (2.65 Å)	0.62	0.52	0.36 (30)
6WDY	hydroxamate	humanized drHDAc10 (2.65 Å)	0.62	0.58	0.52 (6)
7KUQ	acetyl-spermidine	drHDAC10 Y307F mutant (2.10 Å)	1.16	0.44	0.24 (55)
7KUR	acetyl-putrescine	drHDAC10 Y307F mutant (2.10 Å)	0.73	0.73	0.18 (64)
7KUS	acetyl-spermidine	drHDAC10 H137A mutant (2.00 Å)	1.09	1.09	0.62 (128)
7KUT	acetyl-putrescine	drHDAC10 H137A mutant (2.05 Å)	0.69	0.64	0.25 (97)