Binding Site Information of Target

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Target 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
Drug Binding Sites of Target  Top
Ligand Name: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide Ligand Info
Structure Description NMR structure of cTnC-TnI chimera bound to calcium and A2 PDB:7SVC
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
GDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGCISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRCMKDDSK
90
GAGAGVRISA
100

DAMMQALLGA
110
RAKESLDLRA
120
HLKQVKKED
Residue
Distance (Å)
PHE27
2.670
ILE36
2.638
LEU41
2.273
MET45
1.994
GLN50
2.300
ASN51
3.726
PRO52
2.201
THR53
4.348
GLU56
3.789
LEU57
3.784
GLU59
3.224
MET60
2.082
ILE61
2.534
GLU63
4.333
VAL64
2.381
VAL72
2.951
PHE77
2.587
Residue
Distance (Å)
MET80
2.256
ARG83
4.612
CYS84
3.259
SER89
4.511
LYS90
1.944
GLY91
4.229
ALA92
4.295
GLY93
4.502
ALA94
2.021
GLY95
3.509
VAL96
2.470
ARG97
1.888
ILE98
1.768
SER99
3.993
ALA100
4.865
MET103
2.540
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide Ligand Info
Structure Description NMR structure of cTnC-TnI chimera bound to calcium and A1 PDB:7SUP
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
GDDIYKAAVE
10
QLTEEQKNEF
20
KAAFDIFVLG
30
AEDGCISTKE
40
LGKVMRMLGQ
50

NPTPEELQEM
60
IDEVDEDGSG
70
TVDFDEFLVM
80
MVRCMKDDSK
90
GAGAGVRISA
100

DAMMQALLGA
110
RAKESLDLRA
120
HLKQVKKED
Residue
Distance (Å)
PHE27
2.855
ILE36
2.986
LEU41
2.265
MET45
2.517
GLN50
2.463
ASN51
3.732
PRO52
2.513
THR53
4.337
GLU56
2.525
LEU57
4.629
GLU59
2.926
MET60
1.980
ILE61
2.535
GLU63
3.521
Residue
Distance (Å)
VAL64
2.110
VAL72
2.608
PHE77
2.702
MET80
2.785
MET81
4.413
ARG83
3.588
CYS84
2.325
SER89
3.734
LYS90
2.921
GLY95
4.716
VAL96
1.992
ARG97
1.796
ILE98
1.887
MET103
2.442
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 7-{[(5-Chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid Ligand Info
Structure Description NMR structure of the cNTnC-cTnI chimera bound to A7 PDB:7JGI
Method Solution NMR Resolution N.A. Mutation Yes [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V8Y or .V8Y2 or .V8Y3 or :3V8Y;style chemicals stick;color identity;select .A:27 or .A:36 or .A:41 or .A:45 or .A:50 or .A:52 or .A:57 or .A:60 or .A:61 or .A:63 or .A:64 or .A:72 or .A:77 or .A:80 or .A:83 or .A:145 or .A:146 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE27
3.733
ILE36
4.484
LEU41
1.748
MET45
2.050
GLN50
2.609
PRO52
3.788
LEU57
3.002
MET60
2.191
ILE61
4.320
GLU63
2.057
Residue
Distance (Å)
VAL64
2.074
VAL72
3.659
PHE77
4.082
MET80
2.537
ARG83
3.340
ARG145
4.436
VAL146
3.536
ARG147
2.161
ILE148
2.156
Ligand Name: N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide Ligand Info
Structure Description NMR structure of the cNTnC-cTnI chimera bound to W6 PDB:7UHA
Method Solution NMR Resolution N.A. Mutation Yes [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW6 or .WW62 or .WW63 or :3WW6;style chemicals stick;color identity;select .A:27 or .A:36 or .A:41 or .A:44 or .A:45 or .A:48 or .A:50 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:72 or .A:80 or .A:81 or .A:83 or .A:84 or .A:85 or .A:87 or .A:88 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:153 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE27
2.196
ILE36
2.561
LEU41
2.619
VAL44
3.850
MET45
2.720
LEU48
3.372
GLN50
4.656
GLU59
4.919
MET60
1.790
ILE61
2.327
ASP62
4.590
GLU63
2.711
VAL64
2.407
ASP65
4.944
VAL72
2.150
MET80
1.938
Residue
Distance (Å)
MET81
4.445
ARG83
3.365
SER84
1.613
MET85
4.803
ASP87
2.583
ASP88
4.321
ARG144
2.409
ARG145
4.668
VAL146
2.564
ARG147
3.159
ILE148
2.022
SER149
4.823
ALA150
2.998
MET153
1.902
LEU157
4.791
Ligand Name: N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide Ligand Info
Structure Description NMR structure of the cNTnC-cTnI chimera bound to W8 PDB:7UH9
Method Solution NMR Resolution N.A. Mutation Yes [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW9 or .WW92 or .WW93 or :3WW9;style chemicals stick;color identity;select .A:27 or .A:36 or .A:41 or .A:44 or .A:45 or .A:48 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:72 or .A:80 or .A:81 or .A:83 or .A:84 or .A:87 or .A:89 or .A:136 or .A:146 or .A:147 or .A:148 or .A:150 or .A:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE27
1.590
ILE36
2.573
LEU41
2.550
VAL44
3.264
MET45
2.544
LEU48
3.007
GLU59
4.764
MET60
1.712
ILE61
2.061
ASP62
4.584
GLU63
1.972
VAL64
2.971
VAL72
2.476
Residue
Distance (Å)
MET80
2.411
MET81
4.697
ARG83
2.681
SER84
2.441
ASP87
1.751
SER89
3.989
GLY136
4.811
VAL146
2.199
ARG147
3.473
ILE148
2.149
ALA150
3.912
MET153
2.135
Ligand Name: 3-Methyldiphenylamine Ligand Info
Structure Description NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine (peptide mode) PDB:5W88
Method Solution NMR Resolution N.A. Mutation Yes [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9XG or .9XG2 or .9XG3 or :39XG;style chemicals stick;color identity;select .A:27 or .A:36 or .A:41 or .A:44 or .A:45 or .A:48 or .A:50 or .A:57 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:72 or .A:77 or .A:80 or .A:81 or .A:84 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:153; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL64
3.411
VAL72
1.922
PHE77
2.165
MET80
1.971
MET81
3.640
SER84
3.371
VAL146
4.780
ARG147
3.585
ILE148
1.777
SER149
4.108
ALA150
4.047
MET153
2.727
Click to View More Binding Site Information of This Target and Ligand Pair
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 [5]
PDB Sequence
RRVRISADAM
153
MQALLGARAK
163
Click to Show 3D Structure of This Binding Site
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 .B:146 or .B:147 or .B:148 or .B:149 or .B:150 or .B:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL146
4.321
ARG147
2.463
ILE148
2.058
Residue
Distance (Å)
SER149
4.958
ALA150
4.871
MET153
2.358
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 [6]
PDB Sequence
RISADAMMQA
156
LLGARAK
Click to Show 3D Structure of This Binding Site
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 .I:147 or .I:148 or .I:149 or .I:150 or .I:152 or .I:153; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG147
2.509
ILE148
1.870
SER149
4.595
Residue
Distance (Å)
ALA150
2.755
ALA152
2.945
MET153
2.598
Ligand Name: N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide Ligand Info
Structure Description Solution Structure of the Regulatory Domain of Human Cardiac Troponin C in Complex with the Switch Region of cardiac Troponin I and W7 PDB:2KRD
Method Solution NMR Resolution N.A. Mutation No [7]
PDB Sequence
RISADAMMQA
156
LLGARAK
Click to Show 3D Structure of This Binding Site
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 .I:147 or .I:148 or .I:149 or .I:150 or .I:151 or .I:152 or .I:153; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
Click to View More Binding Site Information of This Target and Ligand Pair
References  Top
REF 1 Structural and Thermodynamic Model for the Activation of Cardiac Troponin. Biochemistry. 2022 Apr 19;61(8):741-748.
REF 2 The Role of Electrostatics in the Mechanism of Cardiac Thin Filament Based Sensitizers. ACS Chem Biol. 2020 Aug 21;15(8):2289-2298.
REF 3 Drugging the Sarcomere, a Delicate Balance: Position of N-Terminal Charge of the Inhibitor W7. ACS Chem Biol. 2022 Jun 17;17(6):1495-1504.
REF 4 Structures reveal details of small molecule binding to cardiac troponin. J Mol Cell Cardiol. 2016 Dec;101:134-144.
REF 5 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 6 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 7 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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