Structure of PDB 1kjr Chain A Binding Site BS02

Receptor Information
>1kjr 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]
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand IDBEK
InChIInChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
InChIKeyJTXPTSGPUNTKSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1c(c(c(c(c1F)F)C(=O)N)F)F
ACDLabs 10.04Fc1c(F)c(c(F)c(F)c1OC)C(=O)N
CACTVS 3.341COc1c(F)c(F)c(C(N)=O)c(F)c1F
FormulaC8 H5 F4 N O2
Name2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE
ChEMBL
DrugBankDB01827
ZINCZINC000012501151
PDB chain1kjr Chain A Residue 500 [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]
PDB1kjr Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R144 H158 N160
Binding residue
(residue number reindexed from 1)		R32 H46 N48
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.06,Kd=0.88uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:1kjr, PDBe:1kjr, PDBj:1kjr
PDBsum1kjr
PubMed15701008
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

[Back to BioLiP]