2025-10-18_00000198|ligand|9I7Z

LecA in complex with 2-fluoro non-carbohydrate glycomimetic; X-ray diffraction 1.85Å

Protein #1 121 residues (100% resolved)

Raw Sequence ...

AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS

Canonical Sequence ...

AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS

Non polymer #2 1PE

InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

SMILES: C(COCCOCCOCCOCCO)O

C(COCCOCCOCCOCCO)O

Non polymer #3 9YU

InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3

InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3

SMILES: COCCOCCOCCOCCOCCOCCOCCO

COCCOCCOCCOCCOCCOCCOCCO

Non polymer #4 A1IZM

InChI=1S/C13H7F2NO5/c14-7-2-1-3-8(15)11(7)12(18)6-4-9(16(20)21)13(19)10(17)5-6/h1-5,17,19H

InChI=1S/C13H7F2NO5/c14-7-2-1-3-8(15)11(7)12(18)6-4-9(16(20)21)13(19)10(17)5-6/h1-5,17,19H

SMILES: c1cc(c(c(c1)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F

c1cc(c(c(c1)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F

Non polymer #5 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #6 CA

InChI=1S/Ca/q+2

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #7 CL

InChI=1S/ClH/h1H/p-1

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #8 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #9 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #10 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Biounit #1 homo-tetramer

Reference