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 208 families.
1 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 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 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
5 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
9 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
10 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
11 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL 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 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
20 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
21 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
22 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
23 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
24 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
25 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
26 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
27 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 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 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
22 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
23 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
24 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
25 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
26 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
27 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
29 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
30 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
31 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
32 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
33 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
34 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
35 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
36 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
37 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
38 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
39 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
40 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
41 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
42 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
43 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: 145
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 0.644928 0.924242
3 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.605263 0.954545
4 GLU ALA ASP PRO THR GLY HIS SER TYR 0.597484 0.885714
5 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.588608 0.913043
6 GLN MET PRO THR GLU ASP GLU TYR 0.576159 0.871429
7 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.557047 0.940298
8 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.553333 0.969697
9 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.540881 0.882353
10 ACE TYR PRO ILE GLN GLU THR 0.533784 0.893939
11 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.532895 0.867647
12 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.532468 0.941176
13 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.530864 0.942029
14 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.52439 0.882353
15 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.522013 0.833333
16 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.518987 0.880597
17 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.518072 0.925373
18 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.512346 0.888889
19 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.512048 0.897059
20 THR PRO TYR ASP ILE ASN GLN MET LEU 0.5 0.9
21 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.493671 0.923077
22 ASP ILE ALA TYR TYR THR SER GLU PRO 0.486842 0.955224
23 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.486301 0.861538
24 HIS SER ILE THR TYR LEU LEU PRO VAL 0.48503 0.914286
25 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.482269 0.909091
26 ALA VAL PRO ILE ALA GLN 0.481752 0.8
27 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.479532 0.857143
28 LEU PRO SER PHE GLU THR ALA LEU 0.477707 0.938462
29 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.476821 0.893939
30 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.475904 0.9
31 TYR TYR SER ILE ILE PRO HIS SER ILE 0.47205 0.887324
32 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.47205 0.887324
33 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.469512 0.842105
34 ASP ILE ASN TYR TYR THR SER GLU PRO 0.46875 0.941176
35 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.466216 0.861538
36 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.465839 0.826667
37 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.464706 0.913043
38 SER PRO ILE VAL PRO SER PHE ASP MET 0.463415 0.885714
39 ASN ASP TRP LEU LEU PRO SER TYR 0.462428 0.901408
40 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.462025 0.833333
41 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.460123 0.969231
42 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.455621 0.869565
43 PHE ASN PHE PRO GLN ILE THR 0.455128 0.867647
44 MET HIS PRO ALA GLN THR SER GLN TRP 0.453039 0.813333
45 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.452941 0.873239
46 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.45283 0.925373
47 PRO ARG GLY TYR PRO GLY GLN VAL 0.45283 0.865672
48 ILE THR ASP GLN VAL PRO PHE SER VAL 0.451807 0.953846
49 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.451429 0.84
50 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.450549 0.719512
51 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.449102 0.885714
52 PHE PRO THR LYS ASP VAL ALA LEU 0.448485 0.909091
53 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.44586 0.701493
54 TRP GLU TYR ILE PRO ASN VAL 0.445087 0.859155
55 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.443709 0.863636
56 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.442424 0.954545
57 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.442424 0.954545
58 ILE MET ASP GLN VAL PRO PHE SER VAL 0.441176 0.884058
59 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.44 0.861111
60 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.439024 0.851351
61 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.437126 0.867647
62 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.436782 0.869565
63 GLU LEU PRO LEU VAL LYS ILE 0.435065 0.80303
64 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.435065 0.876923
65 GLU VAL PTR GLU SER PRO 0.435065 0.861111
66 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.434783 0.676056
67 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.434783 0.837838
68 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.434524 0.833333
69 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.434286 0.928571
70 GLU GLN TYR LYS PHE TYR SER VAL 0.434211 0.75
71 SER ASP ILE LEU PHE PRO ALA ASP SER 0.433962 0.938462
72 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.433735 0.939394
73 GLU GLU GLN GLU GLU TYR 0.432 0.615385
74 LEU ASN PHE PRO ILE SER PRO 0.431373 0.925373
75 ACE GLN PM3 GLU GLU ILE PRO 0.431373 0.75
76 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.430939 0.878378
77 SER SER TYR ARG ARG PRO VAL GLY ILE 0.429412 0.888889
78 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.428571 0.897059
79 PRO GLN PTR GLU GLU ILE PRO ILE 0.427711 0.808219
80 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.426829 0.882353
81 TYR TYR SER ILE ALA PRO HIS SER ILE 0.426035 0.861111
82 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.425414 0.824324
83 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.42515 0.712329
84 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.424051 0.863636
85 ARG VAL SER PRO SER THR SER TYR THR PRO 0.423841 0.938462
86 LEU PHE GLY TYR PRO VAL TYR VAL 0.423313 0.880597
87 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.423077 0.892308
88 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.422857 0.819444
89 TRP ASP ILE PRO PHE 0.422535 0.830769
90 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.422535 0.830769
91 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.421053 0.824324
92 TYR SEP PRO THR SEP PRO SER 0.421053 0.821918
93 ASP GLU LEU GLU ILE LYS ALA TYR 0.420382 0.757576
94 ACE PRO ILE GLN GLU GLU 0.42029 0.75
95 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.417989 0.746667
96 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.417647 0.984848
97 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.417143 0.847222
98 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.416667 0.880597
99 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.416667 0.641791
100 PRO GLN PTR GLU PTR ILE PRO ALA 0.416667 0.786667
101 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.416667 0.880597
102 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.416667 0.767123
103 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.416216 0.826667
104 PRO GLN PRO VAL ASP SER TRP VAL 0.416185 0.869565
105 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.415789 0.824324
106 TYR ASP GLN ILE LEU 0.415493 0.692308
107 GLU LYS PRO SER SER SER 0.415493 0.818182
108 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.415301 0.833333
109 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.415205 0.882353
110 GLU VAL ASN 1OL ALA GLU PHE 0.415094 0.666667
111 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.414894 0.75641
112 TYR PRO LYS ARG ILE ALA 0.414634 0.805556
113 ARG GLU ASP GLN GLU THR ALA VAL 0.414286 0.630769
114 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.414013 0.867647
115 GLN SER TYR TPO VAL 0.413793 0.694444
116 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.413408 0.941176
117 LEU PRO PHE ASP LYS SER THR ILE MET 0.413408 0.885714
118 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.413265 0.75
119 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.413174 0.821918
120 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.413174 0.811594
121 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.413043 0.84
122 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.412903 0.850746
123 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.412903 0.850746
124 GLU LEU ASP LYS TYR ALA SER 0.411765 0.8
125 LEU PRO PHE GLU LYS SER THR VAL MET 0.411429 0.871429
126 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.411111 0.842857
127 VAL PRO LEU ARG PRO MET THR TYR 0.410405 0.815789
128 ARG THR PHE SER PRO THR TYR GLY LEU 0.409091 0.876712
129 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.407407 0.897059
130 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.407216 0.776316
131 LEU PRO PHE GLU ARG ALA THR VAL MET 0.406593 0.776316
132 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.406593 0.775
133 PRO GLN PTR ILE PTR VAL PRO ALA 0.404762 0.8
134 LEU ALA ILE TYR SER 0.404255 0.707692
135 ARG VAL ALA SER PRO THR SER GLY VAL 0.403727 0.816901
136 SER GLN ASN TYR 0.402985 0.69697
137 ASN ARG PRO ILE LEU SER LEU 0.402516 0.819444
138 PRO SER TYR SEP PRO THR SEP PRO SER 0.402439 0.821918
139 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.402439 0.940298
140 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.402439 0.735294
141 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.402367 0.819444
142 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.402235 0.797101
143 LEU PRO PHE GLU ARG ALA THR ILE MET 0.402174 0.789474
144 ALA THR ALA ALA ALA THR GLU ALA TYR 0.401408 0.692308
145 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.4 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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