Structure of PDB 1dtl Chain A Binding Site BS04

Receptor Information
>1dtl Chain A (length=149) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTP
EELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKKSEEELSDLFRMFDKNAD
GYIDLEELKIMLQATTITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGV
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 chain1dtl Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dtl Bepridil opens the regulatory N-terminal lobe of cardiac troponin C.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F27 L41 M45 M60 M80 E96
Binding residue
(residue number reindexed from 1)		F23 L37 M41 M56 M76 E87
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0031013 troponin I binding
GO:0046872 metal ion binding
GO:0048306 calcium-dependent protein binding
Biological Process
GO:0003009 skeletal muscle contraction
GO:0060048 cardiac muscle contraction
Cellular Component
GO:1990584 cardiac Troponin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1dtl, PDBe:1dtl, PDBj:1dtl
PDBsum1dtl
PubMed10792039
UniProtP09860|TNNC1_CHICK Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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