Structure of PDB 6w4z Chain A Binding Site BS01

Receptor Information

>6w4z Chain A (length=152) Species: 9606 (Homo sapiens)

LSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQN
GSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKS
FEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFS
FS

Ligand information

• Ligand ID: SZS
• InChI: InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1
• InChIKey: NMJLHFMLSWSVNI-GNXUOLQESA-N
• SMILES:
  CACTVS 3.385: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
  OpenEye OEToolkits 2.0.7: CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O
  CACTVS 3.385: CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)CC(=O)OCc2ccccc2)[CH]1O
  ACDLabs 12.01: C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
  OpenEye OEToolkits 2.0.7: COC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O
• Formula: C17 H22 O9
• Name: methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
• ChEMBL: CHEMBL4749475
• PDB chain: 6w4z Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6w4z Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): R45 Q47 R59 H65 R69 W86 E89 Y141
• Binding residue (residue number reindexed from 1): R43 Q45 R57 H63 R67 W84 E87 Y139
• Annotation score: 1
• Binding affinity: MOAD: Kd=9.17uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:6w4z, PDBe:6w4z, PDBj:6w4z
• PDBsum: 6w4z
• PubMed: 32809817
• UniProt: O00214|LEG8_HUMAN Galectin-8 (Gene Name=LGALS8)