Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T12966 Target Info
Target Name Troponin C (TN-C)
Synonyms Troponin C, slow skeletal and cardiac muscles; TNNC
Target Type Successful Target
Gene Name TNNC1
UniProt ID
TNNC1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Trifluoperazine Ligand Info
Structure Description Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine (orthrombic crystal form) PDB:1WRK
Method X-ray diffraction Resolution 2.15 Å Mutation Yes [1]
PDB Sequence
IYKAAVEQLT
13
EEQKNEFKAA
23
FDIFVLGAED
33
GSISTKELGK
43
VMRMLGQNPT
53

PEELQEMIDE
63
VDEDGSGTVD
73
FDEFLVMMVR
83
SM
Residue
Distance (Å)
LEU12
4.873
GLN16
4.852
PHE20
3.328
ALA23
4.705
PHE27
3.254
LEU41
4.398
VAL44
3.987
MET45
3.655
LEU48
3.302
Residue
Distance (Å)
GLN50
3.200
GLU56
3.758
MET60
3.758
PHE77
3.956
MET80
3.148
MET81
2.846
VAL82
3.981
SER84
2.991
MET85
3.752
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Ligand Name: ATX-101 Ligand Info
Structure Description Crystal structure of human cardiac troponin C regulatory domain in complex with cadmium and deoxycholic acid PDB:3RV5
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
DIYKAAVEQL
12
TEEQKNEFKA
22
AFDIFVLGAE
32
DGCISTKELG
42
KVRLGQNPTP
54

EELQEIDEVD
65
EDGSGTVDFD
75
EFLVVRC
Residue
Distance (Å)
VAL9
4.187
GLU10
4.134
LEU12
4.879
LYS17
2.567
PHE20
3.482
LYS21
3.859
PHE24
3.735
PHE27
3.401
Residue
Distance (Å)
LEU41
4.011
VAL44
4.012
LEU48
4.214
GLN50
3.298
LEU57
4.468
PHE77
3.442
CYS84
4.531
Ligand Name: Resveratrol Ligand Info
Structure Description Structure of trans-Resveratrol in complex with the cardiac regulatory protein Troponin C PDB:2L98
Method Solution NMR Resolution N.A. Mutation No [3]
PDB Sequence
MGKSEEELSD
99
LFRMFDKNAD
109
GYIDLDELKI
119
MLQATGETIT
129
EDDIEELMKD
139

GDKNNDGRID
149
YDEFLEFMKG
159
VE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STL or .STL2 or .STL3 or :3STL;style chemicals stick;color identity;select .A:100 or .A:101 or .A:104 or .A:112 or .A:117 or .A:120 or .A:121 or .A:124 or .A:136 or .A:137 or .A:140 or .A:148 or .A:153 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU100
2.425
PHE101
4.678
PHE104
3.225
ILE112
3.897
LEU117
1.853
MET120
4.481
LEU121
2.859
THR124
4.247
Residue
Distance (Å)
LEU136
2.181
MET137
4.537
GLY140
3.500
ILE148
2.296
PHE153
1.896
PHE156
2.667
MET157
3.802
VAL160
2.861
Ligand Name: PMID26394986-Compound-44 Ligand Info
Structure Description The Solution Structure of Human Cardiac Troponin C in complex with the Green Tea Polyphenol; (-)-epigallocatechin-3-gallate PDB:2KDH
Method Solution NMR Resolution N.A. Mutation No [4]
PDB Sequence
MGKSEEELSD
99
LFRMFDKNAD
109
GYIDLDELKI
119
MLQATGETIT
129
EDDIEELMKD
139

GDKNNDGRID
149
YDEFLEFMKG
159
VE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KDH or .KDH2 or .KDH3 or :3KDH;style chemicals stick;color identity;select .A:90 or .A:91 or .A:100 or .A:104 or .A:120 or .A:121 or .A:124 or .A:126 or .A:136 or .A:139 or .A:153 or .A:156 or .A:157 or .A:160 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET90
4.452
GLY91
3.786
LEU100
2.978
PHE104
1.892
MET120
2.975
LEU121
2.608
THR124
4.571
GLU126
4.723
Residue
Distance (Å)
LEU136
2.632
ASP139
3.879
PHE153
4.240
PHE156
1.801
MET157
2.108
VAL160
2.351
GLU161
3.354
Ligand Name: Bepridil, (S)- Ligand Info
Structure Description Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin-I(147-163) and Bepridil PDB:1LXF
Method Solution NMR Resolution N.A. Mutation No [5]
PDB Sequence
MDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGCISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRCMKDDS
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEP or .BEP2 or .BEP3 or :3BEP;style chemicals stick;color identity;select .C:20 or .C:27 or .C:36 or .C:41 or .C:44 or .C:45 or .C:48 or .C:50 or .C:57 or .C:59 or .C:60 or .C:61 or .C:63 or .C:64 or .C:72 or .C:76 or .C:77 or .C:80 or .C:81 or .C:84 or .C:85; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE20
3.490
PHE27
2.726
ILE36
2.526
LEU41
2.186
VAL44
3.364
MET45
2.070
LEU48
2.035
GLN50
4.652
LEU57
4.272
GLU59
4.691
MET60
2.045
Residue
Distance (Å)
ILE61
2.229
GLU63
3.314
VAL64
3.023
VAL72
1.861
GLU76
4.739
PHE77
1.882
MET80
1.936
MET81
1.908
CYS84
1.919
MET85
4.716
Ligand Name: N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide Ligand Info
Structure Description Structure of the N-terminal domain of human cardiac troponin C bound to calcium ion and to the inhibitor W7 PDB:2KFX
Method Solution NMR Resolution N.A. Mutation Yes [6]
PDB Sequence
MDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGSISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRSMKDDS
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW7 or .WW72 or .WW73 or :3WW7;style chemicals stick;color identity;select .T:20 or .T:23 or .T:24 or .T:27 or .T:36 or .T:41 or .T:44 or .T:45 or .T:60 or .T:61 or .T:72 or .T:77 or .T:80 or .T:81 or .T:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE20
2.583
ALA23
2.449
PHE24
2.969
PHE27
2.566
ILE36
2.110
LEU41
2.317
VAL44
4.623
MET45
2.432
Residue
Distance (Å)
MET60
1.818
ILE61
4.214
VAL72
2.768
PHE77
2.600
MET80
2.371
MET81
1.891
SER84
4.952
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Ligand Name: [(2',4'-Difluorobiphenyl-4-Yl)oxy]acetic Acid Ligand Info
Structure Description The structure of the calcium-sensitizer, dfbp-o, in complex with the N-domain of troponin C and the switch region of troponin I PDB:2L1R
Method Solution NMR Resolution N.A. Mutation No [7]
PDB Sequence
MDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGCISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRCMKDDS
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SXK or .SXK2 or .SXK3 or :3SXK;style chemicals stick;color identity;select .A:27 or .A:36 or .A:41 or .A:45 or .A:57 or .A:60 or .A:63 or .A:72 or .A:77 or .A:80 or .A:81 or .A:83 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE27
3.026
ILE36
3.272
LEU41
2.267
MET45
3.361
LEU57
4.413
MET60
2.912
GLU63
3.465
Residue
Distance (Å)
VAL72
4.357
PHE77
2.736
MET80
1.819
MET81
3.080
ARG83
2.304
CYS84
3.161
Ligand Name: Selenomethionine Ligand Info
Structure Description Crystal structure of human cardiac troponin C regulatory domain in complex with cadmium and deoxycholic acid PDB:3RV5
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
DIYKAAVEQL
12
TEEQKNEFKA
22
AFDIFVLGAE
32
DGCISTKELG
42
KVRLGQNPTP
54

EELQEIDEVD
65
EDGSGTVDFD
75
EFLVVRC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:19 or .A:20 or .A:22 or .A:23 or .A:26 or .A:36 or .A:41 or .A:42 or .A:43 or .A:44 or .A:46 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:56 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:63 or .A:64 or .A:72 or .A:76 or .A:77 or .A:78 or .A:79 or .A:82 or .A:83 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU19
3.110
PHE20
4.905
ALA22
4.201
ALA23
3.507
ILE26
3.842
ILE36
4.851
LEU41
3.109
GLY42
3.324
LYS43
3.036
VAL44
1.326
ARG46
1.325
LEU48
1.337
GLY49
3.124
GLN50
3.032
ASN51
3.285
PRO52
4.165
THR53
3.752
Residue
Distance (Å)
GLU56
3.101
LEU57
3.022
GLN58
3.334
GLU59
1.320
ILE61
1.336
ASP62
3.403
GLU63
3.638
VAL64
3.794
VAL72
4.072
GLU76
2.875
PHE77
2.779
LEU78
3.333
VAL79
1.326
VAL82
1.335
ARG83
3.086
CYS84
1.338
Ligand Name: 5-[1-(3,4-Dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-YL]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one Ligand Info
Structure Description Structure of the C-domain of Human Cardiac Troponin C in Complex with Ca2+ Sensitizer EMD 57033 PDB:1IH0
Method Solution NMR Resolution N.A. Mutation No [8]
PDB Sequence
GKSEEELSDL
100
FRMFDKNADG
110
YIDLEELKIM
120
LQATGETITE
130
DDIEELMKDG
140

DKNNDGRIDY
150
DEFLEFMKGV
160
E
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EMD or .EMD2 or .EMD3 or :3EMD;style chemicals stick;color identity;select .A:100 or .A:104 or .A:112 or .A:117 or .A:120 or .A:121 or .A:124 or .A:128 or .A:132 or .A:136 or .A:137 or .A:139 or .A:140 or .A:141 or .A:148 or .A:152 or .A:153 or .A:156 or .A:157 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU100
4.195
PHE104
2.678
ILE112
2.338
LEU117
2.191
MET120
4.391
LEU121
2.240
THR124
2.363
ILE128
2.796
ASP132
4.613
LEU136
2.316
MET137
3.624
Residue
Distance (Å)
ASP139
4.604
GLY140
2.108
ASP141
4.689
ILE148
2.179
GLU152
4.570
PHE153
2.673
PHE156
2.884
MET157
2.116
VAL160
1.899
GLU161
2.025
References  Top
REF 1 Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine
REF 2 Crystal structure of cardiac troponin C regulatory domain in complex with cadmium and deoxycholic acid reveals novel conformation. J Mol Biol. 2011 Oct 28;413(3):699-711.
REF 3 Structure of trans-resveratrol in complex with the cardiac regulatory protein troponin C. Biochemistry. 2011 Mar 1;50(8):1309-20.
REF 4 Solution structure of human cardiac troponin C in complex with the green tea polyphenol, (-)-epigallocatechin 3-gallate. J Biol Chem. 2009 Aug 21;284(34):23012-23.
REF 5 Structure of the regulatory N-domain of human cardiac troponin C in complex with human cardiac troponin I147-163 and bepridil. J Biol Chem. 2002 Aug 23;277(34):31124-33.
REF 6 Structure of the inhibitor W7 bound to the regulatory domain of cardiac troponin C. Biochemistry. 2009 Jun 23;48(24):5541-52.
REF 7 A structural and functional perspective into the mechanism of Ca2+-sensitizers that target the cardiac troponin complex. J Mol Cell Cardiol. 2010 Dec;49(6):1031-41.
REF 8 Structure of the C-domain of human cardiac troponin C in complex with the Ca2+ sensitizing drug EMD 57033. J Biol Chem. 2001 Jul 6;276(27):25456-66.

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