Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T20186 | Target Info | |||
| Target Name | Cardiac troponin I (TNNI3) | ||||
| Synonyms | TNNI3 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | TNNI3 | ||||
| Biochemical Class | Troponin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-Methyldiphenylamine | Ligand Info | |||
| Canonical SMILES | CC1=CC(=CC=C1)NC2=CC=CC=C2 | ||||
| InChI | 1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3 | ||||
| InChIKey | TWPMMLHBHPYSMT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 14569 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5W88 NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine (peptide mode) | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [1] |
| PDB Sequence |
MDDIYKAAVE
10 QLTEEQKNEF20 KAAFDIFVLG30 AEDGSISTKE40 LGKVMRMLGQ50 NPTPEELQEM 60 IDEVDEDGSG70 TVDFDEFLVM80 MVRSMKDDSK90 GKFKRPTLRR145 VRISADAMMQ 155 ALLGARAKGH165
|
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PHE27
2.259
ILE36
2.250
LEU41
2.075
VAL44
2.961
MET45
2.203
LEU48
2.855
GLN50
4.953
LEU57
4.533
MET60
2.365
ILE61
1.808
ASP62
4.841
GLU63
3.436
|
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| PDB ID: 5WCL NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine (solvent exposed mode) | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [1] |
| PDB Sequence |
MDDIYKAAVE
10 QLTEEQKNEF20 KAAFDIFVLG30 AEDGSISTKE40 LGKVMRMLGQ50 NPTPEELQEM 60 IDEVDEDGSG70 TVDFDEFLVM80 MVRSMKDDSK90 GKFKRPTLRR145 VRISADAMMQ 155 ALLGARAKGH165
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures reveal details of small molecule binding to cardiac troponin. J Mol Cell Cardiol. 2016 Dec;101:134-144. | ||||
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