Receptor
PDB id Resolution Class Description Source Keywords
5C08 2.33 Å NON-ENZYME: IMMUNE 1E6 TCR IN COMPLEX WITH HLA-A0E CARRYING RQWGPDPAAV 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
EDO F:302;
A:301;
F:304;
E:302;
I:203;
I:204;
D:201;
I:205;
E:305;
B:303;
J:303;
I:201;
B:302;
J:301;
F:303;
G:101;
E:303;
E:301;
J:302;
C:101;
I:202;
A:302;
B:301;
F:301;
E:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GOL D:202;
E:306;
A:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL H:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
1096.21 n/a O=C([...
SO4 J:304;
F:305;
E:307;
J:305;
D:203;
D:204;
E:308;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 1 1
2 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.785714 0.893939
3 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.6875 0.895522
4 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.662983 0.942029
5 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.622857 0.941176
6 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.60452 0.956522
7 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.601093 0.789474
8 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.576271 0.808219
9 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.576087 0.956522
10 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.570621 0.808219
11 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.569767 0.842857
12 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.560694 0.805556
13 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.552147 0.865672
14 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.549451 0.863014
15 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.537234 0.911765
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.526316 0.915493
17 ARG PHE PRO LEU THR PHE GLY TRP 0.507937 0.902778
18 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.507772 0.942029
19 ARG TYR PRO LEU THR PHE GLY TRP 0.497436 0.878378
20 MET HIS PRO ALA GLN THR SER GLN TRP 0.494792 0.779221
21 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.49 0.90411
22 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.482927 0.88
23 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.481283 0.835616
24 TRP GLU TYR ILE PRO ASN VAL 0.481081 0.773333
25 MET TRP ARG PRO TRP 0.480226 0.819444
26 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.480198 0.88
27 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.47929 0.802817
28 GLY SER ASP PRO TRP LYS 0.476471 0.814286
29 ILE SER PRO ARG THR LEU ASP ALA TRP 0.474747 0.90411
30 ACE TRP ARG VAL PRO 0.473054 0.940298
31 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.470588 0.780822
32 ASN GLN DPR TRP GLN 0.470238 0.779412
33 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.467391 0.911765
34 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.467337 0.866667
35 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.466667 0.833333
36 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.465347 0.833333
37 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.465241 0.90411
38 PHE SER ASP PRO TRP GLY GLY 0.463687 0.802817
39 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.462366 0.833333
40 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.46 0.855263
41 ARG LEU TRP SER 0.459627 0.771429
42 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.45933 0.866667
43 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.458937 0.853333
44 ALA PRO ALA TRP LEU PHE GLU ALA 0.456522 0.826087
45 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.455959 0.926471
46 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.452128 0.852941
47 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.451613 0.898551
48 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.451087 0.791667
49 SER PRO LEU ASP SER LEU TRP TRP ILE 0.450549 0.821918
50 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.450292 0.811594
51 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.447619 0.822785
52 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.447115 0.822785
53 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.446701 0.794872
54 ALA VAL PRO TRP 0.446541 0.848485
55 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.44382 0.882353
56 ASN ASP TRP LEU LEU PRO SER TYR 0.442708 0.789474
57 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.442105 0.852941
58 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.440415 0.828947
59 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.438202 0.805556
60 GLU GLN ASP LYS TRP ALA SER 0.4375 0.73913
61 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.436548 0.797297
62 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.436464 0.814286
63 MET TYR TRP TYR PRO TYR 0.433333 0.710526
64 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.430168 0.826087
65 ARG VAL ALA SER PRO THR SER GLY VAL 0.428571 0.830986
66 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.427027 0.657895
67 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.425743 0.731707
68 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.425532 0.869565
69 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.42487 0.835616
70 GLU ALA ASP LYS TRP GLN SER 0.423729 0.73913
71 TRP PRO TRP 0.423077 0.776119
72 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.421053 0.794521
73 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.421053 0.741176
74 ARG VAL ALA SEP PRO THR SER GLY VAL 0.418478 0.766234
75 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.417989 0.746667
76 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.417526 0.763158
77 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.417476 0.780822
78 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.414141 0.810127
79 ACE PRO TRP ALA THR CYS ASP SER NH2 0.413978 0.797297
80 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.412935 0.791667
81 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.41 0.75
82 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.407821 0.867647
83 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.407035 0.835616
84 LEU PRO PHE GLU ARG ALA THR VAL MET 0.407035 0.813333
85 ARG ARG ALA SEP ALA PRO LEU PRO 0.406593 0.776316
86 MET CYS PRO ARG MET THR ALA VAL MET 0.406417 0.786667
87 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.40625 0.756757
88 LEU ASP PRO ARG 0.402439 0.865672
89 PHE ASN ARG PRO VAL 0.402299 0.882353
90 SER GLY PRO ASP ASN GLY ALA VAL ALA VAL 0.402235 0.75
91 GLU LEU ASP NRG TRP ALA SER 0.402116 0.75641
92 SER ARG TYR TRP ALA ILE ARG THR ARG 0.402062 0.736842
93 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.401163 0.742857
94 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.401099 0.808219
95 SER HIS PRO ARG PRO ILE ARG VAL 0.40107 0.849315
96 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.4 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL; 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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