Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
TNNI3_HUMAN
Ligand General Information  Top
Ligand Name N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide Ligand Info
Canonical SMILES C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN
InChI 1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKey IDEHCMNLNCJQST-UHFFFAOYSA-N
PubChem Compound ID 5681
Drug Binding Sites of Target  Top
PDB ID: 6MV3      NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7
Method Solution NMR Resolution N.A. Mutation Yes [1]
PDB Sequence
MDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGSISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRSMKDDSK
90
GKFKRPTLRR
145

VRISADAMMQ
155
ALLGARAKGH
165
HHHHH
Residue
Distance (Å)
PHE27
1.892
ILE36
3.786
LEU41
2.678
VAL44
3.448
MET45
2.601
LEU48
2.966
MET60
1.804
ILE61
2.945
GLU63
2.650
VAL64
2.837
VAL72
2.988
MET80
2.581
MET81
4.047
Residue
Distance (Å)
ARG83
3.395
SER84
1.610
MET85
4.945
SER89
4.638
LYS90
3.767
ARG147
1.833
ILE148
2.062
SER149
2.730
ALA150
2.088
ASP151
4.429
MET153
1.703
LEU157
4.638
PDB ID: 2KRD      Solution Structure of the Regulatory Domain of Human Cardiac Troponin C in Complex with the Switch Region of cardiac Troponin I and W7
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
RISADAMMQA
156
LLGARAK
Residue
Distance (Å)
ARG147
4.948
ILE148
2.156
SER149
2.065
ALA150
3.848
Residue
Distance (Å)
ASP151
2.967
ALA152
2.015
MET153
2.156
References  Top
REF 1 Structural Changes Induced by the Binding of the Calcium Desensitizer W7 to Cardiac Troponin. Biochemistry. 2018 Nov 20;57(46):6461-6469.
REF 2 Solution structure of the regulatory domain of human cardiac troponin C in complex with the switch region of cardiac troponin I and W7: the basis of W7 as an inhibitor of cardiac muscle contraction. J Mol Cell Cardiol. 2010 May;48(5):925-33.

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