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. Author manuscript; available in PMC: 2018 Jul 31.
Published in final edited form as: J Chem Inf Model. 2018 Mar 9;58(3):605–614. doi: 10.1021/acs.jcim.7b00588

Table 1.

PDB IDs of Systems Employed in This Study

PDB IDa Binding site topography Ligand Number of carbohydrate residues
1OP3 (1OM3) Canyon DManpa1–2DManpa1-ROH 2
1M7D (1M71) Canyon LRhapa1–3(2-deoxy)LRhapa1–3GlcpNAcpb-OMe 3
1MFA Crater DAbepa-13[Dgalpa1–2]DManpa-OMe 3
1CLY Valley LFucpa1–2DGalpb1–4[LFucpa1−3]DGlcpNAca-OMe 4
1S3K Valley LFucpa1–2DGalpb1–4[LFucpa1–3]DGlcNAcb1-ROH 4
1UZ8 (1UZ6) Canyon DGalpb1–4[LFucpa1–3]DGlcpNAcb1-OME 3
1M7I (1M71) Canyon LRhaap1–2LRhapa1–3LRhapa1−3DGlcpNAcb1–2LRhapa-OMe 5
1MFB Crater DAbepa1–3[DGalpa1–2DManpa1–4LRhapa1–3DGalpa1–2]DManpa1–4LRhapa1-ROH 7
3TV3 Canyon DManpa1–2DManpa1–6[DMAnpa1–3]DManpa1–6DManpa1–3DManpa1–2DManpa1–2DManpa-OMe 8
3C6S (3C5S) Crater DGlcpa1–4[DGlcpa1–4[LRhapa1–2LRhapa1–3]LRhapa1–3DGlcpNAcb1–2LRhapa1–2LRhapa1–3] LRhapa1–3DGlcpNAcb1– 2LRhapx 11
a

PDB IDs in parentheses represent the apo structure.