Structure of PDB 2l1r Chain A Binding Site BS03

Receptor Information
>2l1r Chain A (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
Ligand information
Ligand IDSXK
InChIInChI=1S/C14H10F2O3/c15-10-3-6-12(13(16)7-10)9-1-4-11(5-2-9)19-8-14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyOIXUCWSQNBIMBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2ccc(cc2F)F)OCC(=O)O
CACTVS 3.370OC(=O)COc1ccc(cc1)c2ccc(F)cc2F
ACDLabs 12.01Fc2ccc(c1ccc(OCC(=O)O)cc1)c(F)c2
FormulaC14 H10 F2 O3
Name[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
ChEMBL
DrugBank
ZINCZINC000041663005
PDB chain2l1r Chain A Residue 91 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2l1r A structural and functional perspective into the mechanism of Ca(2+)-sensitizers that target the cardiac troponin complex.
ResolutionN/A
Binding residue
(original residue number in PDB)		F27 L41 M60 M80 R83 C84
Binding residue
(residue number reindexed from 1)		F27 L41 M60 M80 R83 C84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.57,Kd=270uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:2l1r, PDBe:2l1r, PDBj:2l1r
PDBsum2l1r
PubMed20801130
UniProtP63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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