Structure of PDB 5wcl Chain A Binding Site BS01

Receptor Information
>5wcl Chain A (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKFKRPTLRR
VRISADAMMQALLGARAKGH
Ligand information
Ligand ID9XG
InChIInChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyTWPMMLHBHPYSMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		Cc1cccc(c1)Nc2ccccc2
CACTVS 3.385Cc1cccc(Nc2ccccc2)c1
FormulaC13 H13 N
Name3-methyl-N-phenylaniline
ChEMBLCHEMBL1339734
DrugBank
ZINCZINC000002039769
PDB chain5wcl Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wcl Structures reveal details of small molecule binding to cardiac troponin.
ResolutionN/A
Binding residue
(original residue number in PDB)		L41 M60 F77 M80 R83 T142
Binding residue
(residue number reindexed from 1)		L41 M60 F77 M80 R83 T97
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.52,Kd=30uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
Cellular Component
GO:0005861 troponin complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5wcl, PDBe:5wcl, PDBj:5wcl
PDBsum5wcl
PubMed27825981
UniProtP19429;
P63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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