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 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
Canonical SMILES CC1=CC2=C(C=C1F)OCC(C2O)NS(=O)(=O)C3=CC(=C(N3)C)C(=O)N4CC(C4)(C)C#N
InChI 1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1
InChIKey DVBFWVCOVWFHLA-APWZRJJASA-N
PubChem Compound ID 163183391
Drug Binding Sites of Target  Top
PDB ID: 7SVC      NMR structure of cTnC-TnI chimera bound to calcium and A2
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
PDB ID: 7SWI      cTnC-TnI chimera complexed with A2
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
3.649
LEU41
2.273
VAL44
4.537
MET45
2.165
LEU48
4.619
GLN50
1.987
ASN51
4.837
PRO52
2.234
THR53
4.691
GLU56
3.112
LEU57
4.157
GLU59
2.356
MET60
1.984
ILE61
2.531
GLU63
3.889
VAL64
2.111
VAL72
2.651
Residue
Distance (Å)
PHE77
3.890
MET80
2.021
MET81
4.846
CYS84
3.691
ASP88
4.313
SER89
3.843
LYS90
1.927
GLY91
2.099
GLY93
4.989
ALA94
2.301
GLY95
3.324
VAL96
2.208
ARG97
2.310
ILE98
1.960
SER99
4.091
ALA100
4.978
MET103
2.284
References  Top
REF 1 Structural and Thermodynamic Model for the Activation of Cardiac Troponin. Biochemistry. 2022 Apr 19;61(8):741-748.

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