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Table 1 Structure information of 28 core proteins.

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

No

Protein

PDB id

Resolution[Ã…]

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

  1. *3D structures prepared by homology model, I-Tasser.