Table 1 Table showing the list of proteins in the pathway map, associated tertiary structures used for docking simulation, and the node degree computed from the PPI network.

From: Multi-dimensional computational pipeline for large-scale deep screening of compound effect assessment: an in silico case study on ageing-related compounds

Symbol

PDB ID

PDB resolution (Å)

PPI network node degree

14-3-3

4IHL

2.2

27

ADYCA

4CLT

1.95

1

AKT

4GV1

1.49

53

AMPK

2UV4

1.33

20

CAMKK2

2ZV2

2.4

3

eIF4E

4TPW

1.5

18

EP300

3BIY

1.7

16

ERK1/2

4ZZN

1.33

39

GRB2

3C7I

1.7

16

GSK3

1Q5K

1.94

29

HPH

4BQY

1.53

4

KEAP1

4IQK

1.97

3

MDM2

4OGN

1.377

11

MEK

3EQI

1.9

14

mTOR

3FAP

1.85

55

NAMPT

4O13

1.75

2

NQO2

1SG0

1.5

0

p53

2VUK

1.5

42

PARG

4B1H

2

1

PARP1

4ZZZ

1.9

8

PDE4B

4KP6

1.5

2

PDK1

5ACK

1.24

29

PGDH

2GDZ

1.65

0

PGES

4YL1

1.41

5

PI3K

4L23

2.501

41

PIN1

3I6C

1.3

7

PKC_alpha

4RA4

2.63

31

PLA2

3U8D

1.805

4

PP1A

3E7B

1.7

8

PP2A

2IE4

2.6

18

PPAR_gamma

3U9Q

1.522

19

PTEN

1D5R

2.1

32

Rac

1MH1

1.38

18

Raf

4XV9

2

13

Rap1a

4KVG

1.65

15

Ras

3K8Y

1.3

28

Rheb

3T5G

1.7

24

RhoA

1KMQ

1.55

19

S6K1

2Z7R

2

30

SGK1

3HDM

2.6

25

SIRT6

3ZG6

2.2

4

SOS

4NYJ

2.8522

18

TK receptor

4IBM

1.8

17

TNFR

1FT4

2.9

5

tyrRS

4Q93

2.1

1

ULK1

4WNO

1.56

10

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