Target molecule number (TM#)

IUPAC Name

Binding mode number

Total number of hydrogen bonds below 3 angstroms

Number of hydrogen bonds (<3Å) at each pose

Name and position of the enzyme’s residue interacting with the target molecule including (angstroms, Å)

TM40

4-aminonaphthalene-1, 2-dione

4

8

1

GLU 728.B (2.158)

6

2

PHE 403.B (2.955) + LYS 321.A (1.877)

7

3

SER 349.A (2.410) + LYS 321.A (1.867) + PHE 320.A (2.335)

8

1

GLU 728.B (2.279)

9

1

ALA 378.A (2.324)

TM65

3,4-dioxonaphthalene- 1-sulfonic acid

1

6

1

THR 315.A (2.909)

4

2

GLU 789.C (2.415) + GLU 789.C (2.622)

5

2

GLN 249.A (2.891) + TYR 246.A (2.544)

7

1

THR 315.A (2.970)

TM66

4,8-diamino-2,6-dibromonaphthalene-1,5-dione

1

8

1

SER 245.A (2.695)

3

1

SER 245.A (2.588)

4

2

SER 245.A (2.590) + THR 315.A (2.158)

5

1

GLN 634.B (1.962)

6

1

SER 245.A (1.911)

7

1

SER 245.A (2.028)

9

1

LYS 241.A (2.607)

TM81

2-nitrosonaphthalen-1-ol

1

6

1

GLU 789.C (2.179)

2

2

PHE 641.B (2.120) + HIS 625.B (2.379)

5

1

PHE 256.A (2.117)

7

1

GLU 789.C (2.323)

8

1

THR 315.A (2.335)

TM94

2-chloro-3-[3- (dimethylamino) propylamino] naphthalene-1,4-dione

1

7

1

GLU 789.C (2.442)

5

1

SER 245.A (2.180)

6

1

SER 245.A (2.093)

7

2

SER 245.A (2.210) + GLU 789.C (2.313)

8

1

SER 245.A (2.394)

9

1

SER 245.A (2.236)

TM165

1-[4-(3-azidopropoxy)-1 H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

1

9

2

THR 315.A (2.885) + THR 315.A (2.304)

2

1

GLU 789.C (2.453)

3

2

GLU 789.C (2.789) + SER 245.A (1.953)

4

1

THR 315.A (2.269)

6

1

THR 315.A (2.160)

8

1

SER 245.A (2.124)

9

1

LEU 242.A (2.000)