Receptor
PDB id Resolution Class Description Source Keywords
5c09 2.48 Å NON-ENZYME: IMMUNE HLA CLASS I HISTOCOMPATIBILITY ANTIGEN HOMO SAPIENS IMMUNO HLA-A02 1E6-TCR CROSS-REACTIVITY IMMUNE SYSTEM
Ref.: HOTSPOT AUTOIMMUNE T CELL RECEPTOR BINDING UNDERLIE PATHOGEN AND INSULIN PEPTIDE CROSS-REACTIVITY. J.CLIN.INVEST. V. 126 2191 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
F:302;
I:301;
A:302;
A:301;
F:301;
J:301;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TYR LEU GLY GLY PRO ASP PHE PRO THR ILE C:1;
H:1;
Valid;
Valid;
none;
none;
submit data
1078.21 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C0C 1.97 Å NON-ENZYME: IMMUNE 1E6 TCR IN COMPLEX WITH HLA-A02 CARRYING RQFGPDWIVA HOMO SAPIENS IMMUNO HLA-A02 1E6-TCR IMMUNE SYSTEM
Ref.: HOTSPOT AUTOIMMUNE T CELL RECEPTOR BINDING UNDERLIE PATHOGEN AND INSULIN PEPTIDE CROSS-REACTIVITY. J.CLIN.INVEST. V. 126 2191 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
2 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
3 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
4 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
5 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
6 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
2 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
3 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
4 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
5 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
6 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS 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 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
18 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
19 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
20 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
21 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
22 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
23 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
24 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
25 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
27 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
28 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
29 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
31 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
32 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
33 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
34 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
37 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL 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
44 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
45 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
46 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
47 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
48 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
49 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
50 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYR LEU GLY GLY PRO ASP PHE PRO THR ILE; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 1 1
2 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.656051 0.955224
3 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.648148 0.876712
4 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.573248 0.955224
5 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.562092 0.941176
6 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.553459 0.955224
7 PHE ASN PHE PRO GLN ILE THR 0.552632 0.897059
8 TYR ASP LEU SEP LEU PRO PHE PRO 0.552147 0.853333
9 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.54375 0.910448
10 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.54375 0.910448
11 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.538922 0.971014
12 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.530488 0.942029
13 LEU PHE GLY TYR PRO VAL TYR VAL 0.525316 0.910448
14 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.524691 0.940298
15 ARG THR PHE SER PRO THR TYR GLY LEU 0.52071 0.878378
16 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.519231 0.926471
17 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.518072 0.876712
18 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.512346 0.867647
19 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.511765 0.8
20 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.508475 0.876712
21 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.502994 0.911765
22 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.5 0.84
23 ARG TYR PRO LEU THR PHE GLY TRP 0.497297 0.866667
24 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.490683 0.926471
25 LEU ASN PHE PRO ILE SER PRO 0.490196 0.898551
26 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.486188 0.891892
27 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.484848 0.895522
28 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.481928 0.911765
29 TYR SEP PRO THR SEP PRO SER 0.480263 0.8
30 LEU PRO PHE ASP ARG THR THR ILE MET 0.477273 0.805195
31 HIS SER ILE THR TYR LEU LEU PRO VAL 0.477012 0.915493
32 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.47449 0.868421
33 LEU PRO PHE ASP LYS THR THR ILE MET 0.473988 0.873239
34 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.473373 0.910448
35 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.469613 0.864865
36 PHE PRO THR LYS ASP VAL ALA LEU 0.467456 0.910448
37 ARG PHE PRO LEU THR PHE GLY TRP 0.467391 0.84
38 ALA PHE ARG ILE PRO LEU THR ARG 0.464706 0.835616
39 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.464286 0.866667
40 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.464088 0.822785
41 LEU PRO PHE ASP LYS SER THR ILE MET 0.463687 0.861111
42 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.461538 0.940298
43 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.460674 0.849315
44 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.45977 0.878378
45 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.458333 0.955882
46 GLN ASN TYR PRO ILE VAL GLN 0.45679 0.897059
47 PHE SER HIS PRO GLN ASN THR 0.455621 0.84507
48 TYR TYR SER ILE ILE PRO HIS SER ILE 0.455621 0.915493
49 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.453039 0.871429
50 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.453039 0.891892
51 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.45 0.855263
52 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.45 0.926471
53 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.449438 0.970588
54 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.447917 0.876712
55 LYS THR PHE PRO PRO THR GLU PRO LYS 0.447059 0.895522
56 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.446927 0.940298
57 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.446429 0.911765
58 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.446328 0.928571
59 ILE THR ASP GLN VAL PRO PHE SER VAL 0.445087 0.897059
60 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.444444 0.75
61 THR THR ALA PRO PHE LEU SER GLY LYS 0.442529 0.884058
62 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.44086 0.887324
63 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.44086 0.88
64 THR PRO TYR ASP ILE ASN GLN MET LEU 0.440678 0.875
65 PHE ASN ARG PRO VAL 0.440252 0.743243
66 SER PRO ILE VAL PRO SER PHE ASP MET 0.439306 0.861111
67 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.438889 0.955224
68 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.438889 0.926471
69 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.4375 0.955224
70 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.436782 0.955882
71 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.436548 0.842105
72 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.436464 0.849315
73 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.436464 0.970588
74 PHE SER ASP PRO TRP GLY GLY 0.436047 0.842857
75 GLN MET PRO THR GLU ASP GLU TYR 0.436047 0.873239
76 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.435028 0.940298
77 TYR PRO PHE PHE NH2 0.434483 0.80597
78 GLU PRO VAL GLU THR THR ASP TYR 0.432927 0.910448
79 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.432432 0.824324
80 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.432292 0.805195
81 VAL PRO LEU ARG PRO MET THR TYR 0.429379 0.818182
82 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.428571 0.810811
83 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.428571 0.926471
84 ARG PRO MET THR PHE LYS GLY ALA LEU 0.428571 0.769231
85 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.428571 0.780822
86 ARG PRO MET THR TYR LYS GLY ALA LEU 0.426316 0.807692
87 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.426136 0.835821
88 LEU PRO SER PHE GLU THR ALA LEU 0.426035 0.882353
89 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.425926 0.925373
90 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.425414 0.84058
91 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.424581 0.926471
92 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.423913 0.885714
93 GLU GLU ASN ASP PRO ASP TYR 0.423841 0.838235
94 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.42328 0.773333
95 SER PRO LEU ASP SER LEU TRP TRP ILE 0.422857 0.914286
96 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.422222 0.835616
97 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.422078 0.701493
98 ACE TYR PRO ILE GLN GLU THR 0.421687 0.867647
99 ASP LEU PRO PHE 0.42 0.80597
100 DTY ILE ARG LEU LPD 0.419753 0.794521
101 TRP ASP ILE PRO PHE 0.418919 0.80597
102 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.418182 0.783784
103 TYR PRO LYS ARG ILE ALA 0.417647 0.808219
104 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.417178 0.75
105 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.415842 0.8
106 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.41573 0.756757
107 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.415301 0.780488
108 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.415205 0.913043
109 PHE CYS HIS PRO GLN ASN THR NH2 0.413793 0.830986
110 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.413408 0.941176
111 ASP PHE ALA ASN THR PHE LEU PRO 0.413174 0.911765
112 LEU PRO PHE GLU ARG ALA THR ILE MET 0.412698 0.792208
113 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.412698 0.824324
114 VAL MET ALA PRO ARG THR LEU PHE LEU 0.412088 0.75641
115 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.41206 0.777778
116 SER SER PHE TYR PRO SEP ALA GLU GLY 0.410405 0.8
117 DPN PRO DAR DTH NH2 0.410256 0.739726
118 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.409639 0.835821
119 ASN ASP TRP LEU LEU PRO SER TYR 0.408602 0.929577
120 TRP GLU TYR ILE PRO ASN VAL 0.407609 0.914286
121 GLN ILE MET TYR ASN TYR PRO ALA MET 0.405556 0.875
122 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.404624 0.830986
123 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.404624 0.853333
124 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.402985 0.752941
125 TYR GLY GLY PHE LEU 0.402685 0.731343
126 LEU SER SER PRO VAL THR LYS SER PHE 0.402299 0.867647
127 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.402174 0.797297
128 DHI PRO PHE HIS LEU LEU VAL TYR 0.402174 0.857143
129 DPN PRO DAR ILE NH2 0.401274 0.69863
130 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.40113 0.756098
131 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.401099 0.857143
132 SER LEU PHE HIS 22G THR PRO 0.40107 0.915493
133 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.401042 0.768293
134 ARG VAL SER PRO SER THR SER TYR THR PRO 0.4 0.867647
135 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.4 0.76
136 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.4 0.828571
137 ILE ASN PHE ASP PHE ASN THR ILE 0.4 0.676471
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR LEU GLY GLY PRO ASP PHE PRO THR ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C0C; Ligand: ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5c0c.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
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