Structure of PDB 3t1m Chain A Binding Site BS01

Receptor Information

>3t1m Chain A (length=137) Species: 9606 (Homo sapiens)

LIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRF
NENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAV
NDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: DQT
• InChI: InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
• InChIKey: JAFWXWFXUIGQMJ-YCNIMBIBSA-N
• SMILES:
  CACTVS 3.370: CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3
  ACDLabs 12.01: O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO
  OpenEye OEToolkits 1.7.2: Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O
  CACTVS 3.370: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3
  OpenEye OEToolkits 1.7.2: Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O
• Formula: C23 H27 N O7
• Name: methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside;
  methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside
• ZINC: ZINC000095921123
• PDB chain: 3t1m Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t1m Taloside inhibitors of galectin-1 and galectin-3
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): N143 R144 A146 H158 R162 N174 W181 E184
• Binding residue (residue number reindexed from 1): N30 R31 A33 H45 R49 N61 W68 E71
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.91mM
  PDBbind-CN: -logKd/Ki=3.04,Kd=0.91mM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:3t1m, PDBe:3t1m, PDBj:3t1m
• PDBsum: 3t1m
• PubMed: 22136701
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)