Experimental data PCC = 0.85 PCC = 0.84 PCC = 0.78 ... - PLOS

Others

−3

Others

−2

V AT KM DRYIE PV FHN QS Others

−1

PCC = 0.85

0

I

4

PWM similarity

2

L

L

T

−2

2 0 −2

MAGI1_2

E SQ S T W H CN KRFMA GD

Experimental data

Positional affinity contribution

T

4

Positional affinity contribution

Quantitative model

Others

0

S

WCQ MHR FK VNDY

Others

−2

−3

W LI

HE

−2

MQS AVFR Others

−1

PCC = 0.84

F

Others

4 2

Others

DLI TW

0

Others

0

L YD

W

Others

−3

Others

−2

L WY FI DN QR TVSA H KMP

−1

Ligand Position

I

L

I

VRFS ATP QEY

I

Others

−2

Others

−1

Others

0

PCC = 0.78 I G L C Others

0

V

S

L

4

TSE

2

V

Others

S

D

Others

V

D

T

I

L

W FD

WG

M V

LI

Others

Others

0

A

0

Ligand Position

−2

TS I DV QG

Others

LW D

S NHQW T

−3

Positional affinity contribution

−2

0

2

4

Positional affinity contribution

PTN13_2

S T

−1

E

Ligand Position

E

Others

T

−2

V

Positional affinity contribution

−2

0

2

4

Positional affinity contribution

DLG1_2

I

TRD M AEP I

Others

−3

E

W

W S

Ligand Position

T

S

V

ET

Ligand Position

ST QN VFH

L

L

Others

−3

Others

−2

−1

Ligand Position

0