Structure of PDB 3t1l Chain A Binding Site BS01

Receptor Information

>3t1l Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: MQT
• InChI: InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
• InChIKey: IYJMKTZAMJWCQH-JLHDYFKBSA-N
• SMILES:
  CACTVS 3.370: CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(C)=O
  ACDLabs 12.01: O=C(OC1C(O)C(OC(OC)C1OC(=O)C)CO)c2ccc(cc2)C
  CACTVS 3.370: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
  OpenEye OEToolkits 1.7.2: Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O
  OpenEye OEToolkits 1.7.2: Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O
• Formula: C17 H22 O8
• Name: methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside;
  methyl 6-deoxy-1-seleno-beta-L-galactopyranoside;
  methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside;
  methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside;
  methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside
• ChEMBL: CHEMBL471376
• ZINC: ZINC000040395187
• PDB chain: 3t1l Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t1l Taloside inhibitors of galectin-1 and galectin-3
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): R144 H158 R162 N174 W181 E184
• Binding residue (residue number reindexed from 1): R32 H46 R50 N62 W69 E72
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.55mM
  PDBbind-CN: -logKd/Ki=3.26,Kd=0.55mM
  BindingDB: Kd=550000nM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:3t1l, PDBe:3t1l, PDBj:3t1l
• PDBsum: 3t1l
• PubMed: 22136701
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)