Target Binding Site Detail

Content Navigation (  All   None )                                      
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-[(3S)-7-fluoro-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(C2)NS(=O)(=O)C3=CC(=C(N3)C)C(=O)N4CC(C4)(C)C#N
InChI 1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
InChIKey PKIDWDVQYYRRMY-HNNXBMFYSA-N
PubChem Compound ID 163183389
Drug Binding Sites of Target  Top
PDB ID: 7SUP      NMR structure of cTnC-TnI chimera bound to calcium and A1
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
PDB ID: 7SWG      cTnC-TnI chimera complexed with A1
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
2.979
ILE36
2.372
LEU41
2.263
MET45
3.097
LEU48
4.719
GLN50
2.428
ASN51
4.812
PRO52
1.970
THR53
4.950
GLU56
2.646
LEU57
4.147
GLU59
2.591
MET60
1.935
ILE61
2.529
GLU63
3.390
Residue
Distance (Å)
VAL64
1.978
ASP65
4.840
VAL72
2.545
PHE77
3.379
MET80
2.078
ARG83
4.669
CYS84
2.827
SER89
4.850
LYS90
2.263
GLY95
4.779
VAL96
2.019
ARG97
1.797
ILE98
1.791
SER99
4.694
MET103
3.035
References  Top
REF 1 Structural and Thermodynamic Model for the Activation of Cardiac Troponin. Biochemistry. 2022 Apr 19;61(8):741-748.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.