Drug class

Drug name

Number of hydrogen bonds (<3Å)

Conformation

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

4-aminoquinoline

Chloroquine

1

7

GLU 789.C (2.908)

Amodiaquine

2

2

LEU 242.A (2.985)

6

LEU 242.A (2.095)

8-aminoquinoline

Primaquine

4

3

TYR 246.A (2.753)

4

SER 245.A (2.246)

5

TYR 246.A (2.962) + SER 245.A (2.429)

Arylamino alcohol

Mefloquine

3

1

LEU 242.A (2.428)

4

THR 315.A (2.129)

7

SER 245.A (2.643)

Sesquiterpene lactone endoperoxides

Artemether

0

Artesunate

2

5

TYR 246.A (2.574) + SER 245.A (2.139)

Dihydroartemisinin

0

Antifolate

Pyrimethamine

4

3

SER 245.A (2.012)

4

SER 245.A (2.402)

8

SER 245.A (2.703)

9

THR 315.A (2.228)

Sulfadoxine

3

1

ILE 283.A (2.214)

2

ALA 639.B (2.559)

9

LEU 242.A (2.239)

Proguanil

10

1

LYS 241.A (2.363) + LEU 242.A (2.032)

2

LEU 242.A (2.570)

4

LYS 241.A (2.522) + LEU 242.A (2.834) + LEU 242.A (2.021)

5

ALA 763.B (2.241) + GLN 634.B (2.578)

8

GLN 249.A (2.230) + ALA 378.A (2.937)

Naphthoquinone

Atovaquone

0

Antibiotic

Doxycycline

3

4

GLN 634.B (2.147)

7

SER 245.A (2.506)

9

THR 315.A (2.577)