Structure of PDB 3lm1 Chain E Binding Site BS05

Receptor Information

>3lm1 Chain E (length=133) Species: 3496 (Maclura pomifera)

GVTFDDGAYTGIREINFEYNSETAIGGLRVTYDLNGMPFVAEDHKSFITG
FKPVKISLEFPSEYIVEVSGYVGKVEGYTVIRSLTFKTNKQTYGPYGVTN
GTPFSLPIENGLIVGFKGSIGYWLDYFSIYLSL

Ligand information

• Ligand ID: LEC
• InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: OMRLTNCLYHKQCK-DHGKCCLASA-N
• SMILES:
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O
  ACDLabs 10.04: [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1NC(=O)C)CO)cc2
• Formula: C14 H18 N2 O8
• Name: 4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
  N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]ethanamide;
  4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucoside;
  4-nitrophenyl 2-acetamido-2-deoxy-D-glucoside;
  4-nitrophenyl 2-acetamido-2-deoxy-glucoside
• ChEMBL: CHEMBL595014
• DrugBank: DB18294
• ZINC: ZINC000002150875
• PDB chain: 3lm1 Chain G Residue 134

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lm1 Characterization of the secondary binding sites of Maclura pomifera agglutinin by glycan array and crystallographic analyses.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R13 P61
• Binding residue (residue number reindexed from 1): R13 P61
• Annotation score: 1
• Binding affinity: MOAD: Kd=20uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:3lm1, PDBe:3lm1, PDBj:3lm1
• PDBsum: 3lm1
• PubMed: 20826825
• UniProt: P18674|LECA_MACPO Agglutinin alpha chain