Structure of PDB 1od7 Chain A Binding Site BS01

Receptor Information

>1od7 Chain A (length=118) Species: 10090 (Mus musculus)

TWGVSSPKNVQGLSGSCLLIPCIFSYPADVPVSNGITAIWYYDYSGKRQV
VIHSGDPKLVDKRFRGRAELMGNMDHKVCNLLLKDLKPEDSGTYNFRFEI
SDSNRWLDVKGTTVTVTT

Ligand information

• Ligand ID: SUW
• InChI: InChI=1S/C23H28N2O9/c1-12(26)25-18-16(27)10-23(33-2,22(31)32)34-20(18)19(29)17(28)11-24-21(30)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16-20,27-29H,10-11H2,1-2H3,(H,24,30)(H,25,26)(H,31,32)/t16-,17+,18+,19+,20+,23+/m0/s1
• InChIKey: NCJJDBXUFQPTHE-GCIBVHORSA-N
• SMILES:
  ACDLabs 10.04: O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O
  CACTVS 3.341: CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O
  CACTVS 3.341: CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O
• Formula: C23 H28 N2 O9
• Name: ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
• ZINC: ZINC000058661282
• PDB chain: 1od7 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1od7 Structure-Guided Design of Sialic Acid-Based Siglec Inhibitors and Crystallographic Analysis in Complex with Sialoadhesin
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): W2 R97 S103 R105 W106 L107 V109 T118
• Binding residue (residue number reindexed from 1): W2 R97 S103 R105 W106 L107 V109 T118
• Annotation score: 1

External links

• PDB: RCSB:1od7, PDBe:1od7, PDBj:1od7
• PDBsum: 1od7
• PubMed: 12737821
• UniProt: Q62230|SN_MOUSE Sialoadhesin (Gene Name=Siglec1)