Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods

Table 1 Structure information of 28 core proteins.

No	Protein	PDB id	Resolution[Å]	Chains	Length	Lignd	Full Name
1	BRCA1	4IFI	2.20	A	214	BAAT peptide	Breast cancer type 1 susceptibility protein
2	CDK2	3QQK	1.86	A	306	X02	Cyclin-dependent kinase 2
3	CEBPB	*					CCAAT/enhancer-binding protein beta
4	CREBBP	4A9K	1.81	A, B	119	TYL	CREB-binding protein
5	CTNNB1	3TX7	2.76	A	527	P6L	Catenin (cadherin-associated protein), beta 1
6	CUL1	4F52	3.00	A, C	282	n.a.	Cullin 1
7	CUL3	4EOZ	2.40	B, D	346	n.a.	Cullin-3
8	EP300	4BHW	2.80	A, B	578	01K	E1A binding protein p300
9	ESR1	1UOM	2.28	A	254	PTI	Estrogen receptor 1
10	HDAC1	4BKX	3.00	B	482	n.a.	Histone deacetylase 1
11	HDAC2	4LY1	1.57	A, B, C	369	20Y	Histone deacetylase 2
12	HDAC4	2VQM	1.80	A	413	HA3	Histone deacetylase 4
13	IRAK1	*					Interleukin-1 receptor-associated kinase 1
14	ISG15	3SDL	2.29	C, D	164	n.a.	ISG15 ubiquitin-like modifier
15	KIAA0101	*					KIAA0101
16	MDM2	4MDN	1.90	A	94	Y30	Mouse double minute 2 homolog
17	MYC	1NKP	1.80	A, D	88	n.a.	V-myc myelocytomatosis viral oncogene homolog
18	PCNA	3WGW	2.80	A, B	261	T2B	Proliferating cell nuclear antigen
19	PRKDC	3KGV	6.60	A-F, O, P-T, X-Y	4128	n.a.	Protein kinase, DNA-activated, catalytic polypeptide
20	PSMA3	*					Proteasome subunit alpha type-3
21	RB1	3POM	2.50	A, B	352	n.a.	Retinoblastoma 1
22	SRC	2SRC	1.50	A	452	ANP	Proto-oncogene tyrosine-protein kinase Src
23	TERF1	3BQO	2.00	A	211	TIN2 peptide	Telomeric repeat-binding factor 1
24	TP53	1TSR	2.20	A, B, C	219	n.a.	Tumor protein p53
25	TRAF2	1D0A	2.00	A-F	168	OX40L peptide	TNF receptor-associated factor 2
26	UBC	4FJV	2.05	B, D	86	n.a.	Ubiquitin C
27	XRCC6	1JEQ	2.70	A	609	n.a.	X-ray repair cross-complementing 6
28	YWHAZ	4HKC	2.20	A	250	alpha-4 peptide	14-3-3 protein zeta/delta

ISSN: 1755-8794