Table 1 2D structures of the top hits and control ligand with their names, database IDs, docking scores, interacting residues, and nature are given

1

ZINC36378940

(2S)-2-[5,7-dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl] pentanedioic acid

− 13.346

Fe²⁺

Fe²⁺

Tyr303

Tyr329

Arg383

Metals bond

Salt Bridge

HBD

HBD

HBD

2.33(O)

2.05(O)

3.65(O)

2.44(OH)

1.67(O)

1.72(OH)

1.90(O)

2

ZINC2005305

5-Methyltetrahydrofolate

− 12.764

Fe²⁺

Fe²⁺

Thr236

Ile256

Trp258

Tyr329 Arg383

Metals bond

Salt Bridge

HBA

HBA

HBA

HBD

HBD

HBD

2.29(O)

2.13(O)

2.23(OH)

2.037(NH)

2.33(NH2)

1.95(N)

1.91(OH)

1.58(OH)

1.76(O)

3

ZINC31164438

(2S)-2-[(10R,11S,14R,15R,16S)-14-hydroxy-10,14-dimethyl-10-(4-methylpent-3-enyl)-5-oxo-9,18-dioxa-4-azapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1,6,8(17)-trien-4-yl]pentanedioic acid

− 11.964

Fe²⁺

Fe²⁺

Asp254

Tyr329

Arg383

Metals bond

Salt Bridge

HBA

HBD

HBD

HBD

2.45(O)

1.96(O)

3.86(OH)

1.97(OH)

1.91(O)

1.76(OH)

2.01(O)

4

ZINC67910437

2-(3-acetyloxy-4’-hydroxy-4,4,7,8a-tetramethyl-6’-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2’-3,8-dihydrofuro[2,3-e]isoindole]-7’-yl)pentanedioic acid

− 11.411

Fe²⁺

Leu240

Arg322

Tyr303

Tyr329

Arg383

Metals bond

HBD

HBD

HBD

HBD

HBD

HBD

2.11(CO)

2.12(CO)

2.78(CO)

2.62(OH)

1.91(CO)

2.17(OH)

1.81(CO)

1.90(OH)

5

AKB-6548

Positive control

(5-(3-chlorophenyl)-3 hydroxypicolinoyl)glycine

− 9.504

Fe²⁺

Trp389

His313

Tyr303

Tyr329

Arg383

Metals bond

Pi-Pi

Pi-Pi

HBD

HBD

HBD

HBD

2.28(O)

2.41(N)

5.47(Ben)

5.52(Ben)

2.02(OH)

1.70(OH)

1.72(OH)

1.62(O)