2024-12-14_00000278|ligand|8VCO

Crystal structure of rMcL-1 in complex with N-acetyl-D-galactosamine; X-ray diffraction 1.66Å

Protein #1 152 residues (99% resolved)

Raw Sequence ...

GHMTTFLIKHKASGKFLHPKGGSSNPANDTNLVLHSDIHERMYFQFDVVDERWGYIKHAASGKIVHPLGGKADPPNETKLVLHQDRHDRALFAMDFFNDNIIHKAGKYIHPKGGSTNPPNETLTVMHGDKHKAMEFIFVSPKDKDKRVLVYV

Canonical Sequence ...

GHMTTFLIKHKASGKFLHPKGGSSNPANDTNLVLHSDIHERMYFQFDVVDERWGYIKHAASGKIVHPLGGKADPPNETKLVLHQDRHDRALFAMDFFNDNIIHKAGKYIHPKGGSTNPPNETLTVMHGDKHKAMEFIFVSPKDKDKRVLVYV

Non polymer #2 A1AAJ

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1

SMILES: CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

Non polymer #3 A2G

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O

Non polymer #4 ACT

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

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #5 PEG

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

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 homo-dimer

Reference