Table 2 An overview to the types of interactions, key residues, and the bond distances of the CCL and top 7 docked complexes against CDK6 (PDB ID: 6OQO).

From: Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy

Compounds	Chembl IDs	Type of interactions	Key residues	Bond distance (Å)
CCL	–	H-Bond	Val101	2.25
		carbon-hydrogen bonds	Asp104	2.78
			Glu99	2.56
			His100	4.51
		pi-pi stacking	Gln103	4.55
		alkyl, pi-alkyl	Val27	5.23
			Ile19	4.41
			Tyr24	5.03
			Ala162	4.37
			Ala41	4.19
			Leu152	4.34
21	CHEMBL3656631	H-Bond	Lys43	5.35
			Val101	4.06
			Asp104	4.36
		carbon-hydrogen bonds	Glu99	2.37
		pi-pi stacking, polar	His100	5.03
		alkyl, pi-alkyl	Phe98	5.42
			Ala41	5.58
			Val77	5.11
			Leu152	5.20
69	CHEMBL3656738	H-Bond,	Lys43	4.87
		H-Bond,	Val101	3.93
		carbon-hydrogen bonds	Glu99	2.38
		pi-pi stacking, polar	His100	6.55
		pi-pi stacking, polar	Gln103	4.53
		alkyl, pi-alkyl	Asp104	5.29
			Phe98	4.57
			Ala41	4.98
			Val77	5.05
			Leu152	5.22
34	CHEMBL3652858	H-Bond,	Lys43	4.90
		H-Bond,	Val101	3.87
		carbon-hydrogen bonds	Glu99	2.49
		pi-pi stacking,	His100	6.62
		pi-pi stacking,	Gln103	5.06
		alkyl, pi-alkyl	Asp104	4.61
			Phe98	4.62
			Ala41	5.07
			Val77	5.10
			Leu152	5.26
57	CHEMBL3660975	H-Bond,	Lys43	4.53
			Val101	4.14
			Asp104	5.01
		carbon-hydrogen bonds	Ile19	2.39
			Glu99	2.69
			Asp102	2.37
		pi-pi stacking	Gln103	4.59
		alkyl, pi-alkyl	Phe98	4.42
			Ala41	6.16
			Val77	5.39
			Leu152	5.11
93	CHEMBL3656707	H-Bond, carbon-hydrogen bonds	Lys43	4.99
			Val101	3.91
			Glu99	2.47
			Gln103	4.42
		pi-pi stacking,	Gln103	4.42
		alkyl, pi-alkyl, polar	Asp104	4.63
			Phe98	4.82
			Ala41	5.59
			Val77	5.15
			Leu152	5.16
54	CHEMBL3656712	H-Bond,	Lys43	4.72
		H-Bond,	Val101	3.92
		carbon-hydrogen bonds	Glu99	2.53
		carbon-hydrogen bonds	Ile19	2.30
		pi-pi stacking,	Gln103	4.40
		alkyl, pi-alkyl, polar	His100	5.27
			Asp104	4.62
			Phe98	4.57
			Ala41	6.12
			Val77	5.09
			Leu152	5.77
42	CHEMBL3656665	H-Bond,	Lys43	4.89
		H-Bond,	Val101	3.93
		carbon-hydrogen bonds	Glu99	2.57
		pi-pi stacking, polar	His100	5.56
		pi-pi stacking, polar	Gln103	4.46
		alkyl, pi-alkyl	Asp104	6.02
			Phe98	4.72
			Ala41	6.14
			Val77	5.29
			Leu152	5.14

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