Structure of PDB 1lxf Chain C Binding Site BS03

Receptor Information
>1lxf Chain C (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 IDBEP
InChIInChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1
InChIKeyUIEATEWHFDRYRU-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3
ACDLabs 10.04O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
CACTVS 3.341CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
FormulaC24 H34 N2 O
Name1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE;
BEPRIDIL
ChEMBLCHEMBL251075
DrugBank
ZINCZINC000003830283
PDB chain1lxf Chain C Residue 92 [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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PDB1lxf Structure of the regulatory N-domain of human cardiac troponin C in complex with human cardiac troponin I147-163 and bepridil.
ResolutionN/A
Binding residue
(original residue number in PDB)		L41 L48 M60 I61 V72 F77 M80 M81
Binding residue
(residue number reindexed from 1)		L41 L48 M60 I61 V72 F77 M80 M81
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.10,Kd=80uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:1lxf, PDBe:1lxf, PDBj:1lxf
PDBsum1lxf
PubMed12060657
UniProtP63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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