2026-01-24_00000206|medium|9PL0

The structure of the Fusobacterium nucleatum Enoyl-Acyl Carrier Protein Reductase (FabK) bound to an inhibitor; X-ray diffraction 2.25Å

Protein #1 338 residues (93% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSHMKNNKICEILGIKYPIFQGAMAWVSGGELAGAVSKDGGLGIIAGGGMEPELLRENIRKAKAITTNPFGVNLMLLRPDVEDQMNVCIEEGVKVITTGAGNPGAFMEKLKAANIKVIPVIPTVKLAERMEKIGADAVIVEGMESGGHVGTLTTMALLPQVVNAVNIPVIAAGGIASGKQFLAALAMGAEGIQCGTIFLTAKECLIHQNYKNIILKAKDRSTTVTGTSTGHPVRVIENKLAKEMIELERSGAPKEEIEKLGTGSLRLAVIDGDVERGSFMSGQVAAMVNDERTTKEILEFLMNDLKLETEVLKRRLENWDI

Canonical Sequence ...

Non polymer #2 A1CIO

InChI=1S/C19H13BrF3N5OS/c20-12-4-1-10(2-5-12)14-8-24-16(26-14)9-25-17(29)28-18-27-13-6-3-11(19(21,22)23)7-15(13)30-18/h1-8H,9H2,(H,24,26)(H2,25,27,28,29)

SMILES: c1cc(ccc1c2c[nH]c(n2)CNC(=O)Nc3nc4ccc(cc4s3)C(F)(F)F)Br

c1cc(ccc1c2c[nH]c(n2)CNC(=O)Nc3nc4ccc(cc4s3)C(F)(F)F)Br

Non polymer #3 CIT

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Non polymer #4 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Non polymer #5 FMN

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

SMILES: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

Non polymer #6 JEF

InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1

InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1

SMILES: C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N

C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N

Non polymer #7 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Reference