Structure of PDB 4blj Chain A Binding Site BS01

Receptor Information
>4blj Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand ID70B
InChIInChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
InChIKeyQBKIEMZLDPHISU-CWKIZLMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O
OpenEye OEToolkits 1.9.2COc1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O
ACDLabs 12.01O=C(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO
CACTVS 3.385COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O
CACTVS 3.385COc1cccc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH]3O)[CH]2O
FormulaC28 H36 N2 O12 S
NameBis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide
ChEMBLCHEMBL503116
DrugBank
ZINCZINC000049889341
PDB chain4blj Chain A Residue 1251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4blj Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R144 H158 R162 W181 E184 R186
Binding residue
(residue number reindexed from 1)		R32 H46 R50 W69 E72 R74
Annotation score1
Binding affinityBindingDB: Kd=2100nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:4blj, PDBe:4blj, PDBj:4blj
PDBsum4blj
PubMed
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

[Back to BioLiP]