Receptor
PDB id Resolution Class Description Source Keywords
5BS0 2.4 Å NON-ENZYME: IMMUNE MAGE-A3 REACTIVE TCR IN COMPLEX WITH TITIN EPITOPE IN HLA-A1 HOMO SAPIENS IMMUNO PMHC TCR TITIN IMMUNE SYSTEM
Ref.: DIRECT MOLECULAR MIMICRY ENABLES OFF-TARGET CARDIOV TOXICITY BY AN ENHANCED AFFINITY TCR DESIGNED FOR C IMMUNOTHERAPY. SCI REP V. 6 18851 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 E:301;
A:303;
E:303;
E:304;
A:302;
E:305;
B:101;
D:201;
E:306;
E:302;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:301;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GLU SER ASP PRO ILE VAL ALA GLN TYR C:1;
Valid;
none;
Kd = 76.7 nM
1019.08 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BS0 2.4 Å NON-ENZYME: IMMUNE MAGE-A3 REACTIVE TCR IN COMPLEX WITH TITIN EPITOPE IN HLA-A1 HOMO SAPIENS IMMUNO PMHC TCR TITIN IMMUNE SYSTEM
Ref.: DIRECT MOLECULAR MIMICRY ENABLES OFF-TARGET CARDIOV TOXICITY BY AN ENHANCED AFFINITY TCR DESIGNED FOR C IMMUNOTHERAPY. SCI REP V. 6 18851 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
10 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
11 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
16 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
17 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
18 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
19 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
20 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
21 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
22 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
23 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
24 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
25 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
26 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
27 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
28 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
29 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
30 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
31 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
32 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
33 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
10 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
11 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
12 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
17 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
18 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
19 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
20 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
21 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
22 4NQD - 2LJ C12 H18 N4 O7 CC(=O)/C=N....
23 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
24 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
25 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
27 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
29 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
31 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
32 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
33 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
34 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
37 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
38 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
39 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
40 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
41 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU SER ASP PRO ILE VAL ALA GLN TYR; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU SER ASP PRO ILE VAL ALA GLN TYR 1 1
2 GLN ASN TYR PRO ILE VAL GLN 0.642336 0.924242
3 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.610738 0.924242
4 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.606452 0.898551
5 GLU ALA ASP PRO THR GLY HIS SER TYR 0.58125 0.871429
6 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.564103 0.867647
7 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.563758 0.969697
8 GLN MET PRO THR GLU ASP GLU TYR 0.552632 0.871429
9 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.550633 0.867647
10 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.550336 0.940298
11 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.54375 0.927536
12 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.532895 0.867647
13 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.532051 0.818182
14 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.525 0.888889
15 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.522293 0.865672
16 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.518072 0.897059
17 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.512048 0.925373
18 HIS SER ILE THR TYR LEU LEU PRO VAL 0.506098 0.9
19 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.5 0.909091
20 ACE TYR PRO ILE GLN GLU THR 0.493421 0.893939
21 ALA VAL PRO ILE ALA GLN 0.488889 0.8
22 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.488095 0.842857
23 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.483221 0.893939
24 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.482759 0.846154
25 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.482759 0.861538
26 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.477987 0.907692
27 THR PRO TYR ASP ILE ASN GLN MET LEU 0.47619 0.9
28 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.474684 0.865672
29 ASP ARG VAL TYR ILE HIS PRO PHE 0.474576 0.802632
30 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.473373 0.873239
31 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.473054 0.898551
32 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.472393 0.842105
33 TYR TYR SER ILE ILE PRO HIS SER ILE 0.47205 0.873239
34 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.47205 0.873239
35 ASN ASP TRP LEU LEU PRO SER TYR 0.470588 0.901408
36 PHE ASN PHE PRO GLN ILE THR 0.470588 0.867647
37 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.469274 0.719512
38 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.467066 0.882353
39 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.465116 0.84
40 LEU SER SER PRO VAL THR LYS SER PHE 0.464968 0.893939
41 ILE THR ASP GLN VAL PRO PHE SER VAL 0.463415 0.953846
42 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.462025 0.80303
43 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.457317 0.833333
44 MET HIS PRO ALA GLN THR SER GLN TRP 0.455056 0.813333
45 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.453416 0.813333
46 TRP GLU TYR ILE PRO ASN VAL 0.452941 0.859155
47 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.450617 0.837838
48 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.449438 0.864865
49 TYR PRO LYS ARG ILE ALA 0.449367 0.805556
50 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.449367 0.910448
51 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.449102 0.869565
52 LEU ASN PHE PRO ILE SER PRO 0.447368 0.925373
53 ASP GLU LEU GLU ILE LYS ALA TYR 0.447368 0.727273
54 PHE PRO THR LYS ASP VAL ALA LEU 0.447205 0.878788
55 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.447059 0.9
56 SER SER TYR ARG ARG PRO VAL GLY ILE 0.446429 0.888889
57 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.446043 0.8
58 TRP ASP ILE PRO PHE 0.446043 0.8
59 ILE MET ASP GLN VAL PRO PHE SER VAL 0.443787 0.884058
60 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.443038 0.676056
61 GLU LEU PRO LEU VAL LYS ILE 0.442953 0.772727
62 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.439024 0.851351
63 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.438272 0.895522
64 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.437126 0.885714
65 SER ASP ILE LEU PHE PRO ALA ASP SER 0.436709 0.923077
66 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.435897 0.701493
67 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.435754 0.824324
68 PHE SER HIS PRO GLN ASN THR 0.435583 0.842857
69 TYR TYR SER ILE ALA PRO HIS SER ILE 0.434524 0.847222
70 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.433735 0.953846
71 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.433526 0.861111
72 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.433333 0.893939
73 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.432927 0.939394
74 GLU VAL PTR GLU SER PRO 0.431373 0.847222
75 TYR PRO TYR 0.430769 0.761194
76 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.430303 0.939394
77 GLU GLN TYR LYS PHE TYR SER VAL 0.42953 0.75
78 ACE GLN PM3 GLU GLU ILE PRO 0.427632 0.75
79 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.427083 0.75
80 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.427027 0.746667
81 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.426752 0.863636
82 LEU ALA ILE TYR SER 0.42446 0.692308
83 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.424419 0.819444
84 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.424419 0.847222
85 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.423913 0.75641
86 ARG VAL SER PRO SER THR SER TYR THR PRO 0.423841 0.923077
87 PHE SER ALA PTR PRO SER GLU GLU ASP 0.423529 0.810811
88 SER SER PHE TYR PRO SEP ALA GLU GLY 0.423313 0.783784
89 LEU PHE GLY TYR PRO VAL TYR VAL 0.423313 0.865672
90 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.422619 0.924242
91 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.42246 0.810811
92 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.421053 0.824324
93 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.420732 0.811594
94 TYR ASP GLN ILE LEU 0.41958 0.692308
95 GLU GLU GLN GLU GLU TYR 0.419355 0.6
96 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.418182 0.819444
97 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.417722 0.882353
98 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.417582 0.826667
99 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.417582 0.826667
100 GLU LYS PRO SER SER SER 0.417266 0.80303
101 PRO ARG GLY TYR PRO GLY GLN VAL 0.417178 0.865672
102 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.417143 0.882353
103 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.416667 0.892308
104 VAL TYR ILE HIS PRO PHE 0.416667 0.788732
105 LEU PRO PHE GLU LYS SER THR VAL MET 0.416185 0.857143
106 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.41573 0.928571
107 ARG VAL ALA SER PRO THR SER GLY VAL 0.415094 0.816901
108 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.414773 0.776316
109 TYR SEP PRO THR SEP PRO SER 0.414474 0.808219
110 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.414201 0.865672
111 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.414201 0.865672
112 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.414201 0.716049
113 ASN ARG PRO ILE LEU SER LEU 0.414013 0.819444
114 MET TYR TRP TYR PRO TYR 0.41358 0.72973
115 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.413408 0.926471
116 GLY SER ASP PRO PHE LYS 0.413333 0.833333
117 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.412903 0.835821
118 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.412429 0.828571
119 LEU PRO PHE GLU ARG ALA THR ILE MET 0.412088 0.789474
120 LEU PRO PHE GLU ARG ALA THR VAL MET 0.411111 0.776316
121 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.410526 0.776316
122 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.410405 0.880597
123 LEU PRO PHE ASP LYS SER THR ILE MET 0.410112 0.871429
124 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.409639 0.808219
125 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.409357 0.72973
126 PRO GLN PRO VAL ASP SER TRP VAL 0.409091 0.869565
127 SER PRO LEU ASP SER LEU TRP TRP ILE 0.408284 0.871429
128 DHI PRO PHE HIS LEU LEU VAL TYR 0.407821 0.788732
129 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.407821 0.775
130 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.407643 0.876923
131 VAL PRO LEU ARG PRO MET THR TYR 0.406977 0.815789
132 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.406593 0.833333
133 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.406452 0.835821
134 SER GLN ASN TYR 0.406015 0.69697
135 DTY ILE ARG LEU LPD 0.405063 0.816901
136 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.404908 0.735294
137 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.404762 0.767123
138 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.404372 0.777778
139 GLU LEU ASP LYS TYR ALA SER 0.403974 0.784615
140 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.403509 0.816901
141 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.403409 0.756757
142 GLN SER TYR TPO VAL 0.402778 0.694444
143 GLU VAL ASN 1OL ALA GLU PHE 0.402516 0.666667
144 ALA ARG THR MLY GLN THR ALA ARG TYR 0.402516 0.723684
145 ALA THR ALA ALA ALA THR GLU ALA TYR 0.401408 0.676923
146 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.40113 0.797101
147 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.40113 0.740741
148 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.40107 0.828947
149 ARG GLU ASP GLN GLU THR ALA VAL 0.4 0.630769
Similar Binding Sites (Proteins are less than 50% similar to leader)
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