Receptor
PDB id Resolution Class Description Source Keywords
5C0A 2.46 Å NON-ENZYME: IMMUNE 1E6 TCR IN COMPLEX WITH HLA-A02 CARRYING MVW PEPTIDE 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 I:201;
D:202;
A:301;
F:303;
F:304;
E:301;
H:101;
J:302;
D:201;
F:305;
A:302;
H:102;
J:303;
 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;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 E:303;
F:306;
A:303;
G:102;
E:304;
D:203;
J:304;
E:302;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL G:101;
J:301;
F:301;
F:302;
B:101;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MET VAL TRP GLY PRO ASP PRO LEU TYR VAL C:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
1175.4 n/a S(CCC...
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: MET VAL TRP GLY PRO ASP PRO LEU TYR VAL; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 1 1
2 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.622755 0.871429
3 MET TYR TRP TYR PRO TYR 0.61875 0.914286
4 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.601093 0.789474
5 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.6 0.888889
6 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.594118 0.887324
7 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.585227 0.888889
8 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.577381 0.857143
9 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.577143 0.842857
10 ASN ASP TRP LEU LEU PRO SER TYR 0.553073 0.891892
11 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.548913 0.789474
12 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.548781 0.842857
13 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.548571 0.821918
14 TRP GLU TYR ILE PRO ASN VAL 0.544944 0.876712
15 ARG TYR PRO LEU THR PHE GLY TRP 0.542105 0.833333
16 SER PRO LEU ASP SER LEU TRP TRP ILE 0.522988 0.851351
17 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.522222 0.857143
18 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.520231 0.871429
19 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.520231 0.871429
20 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.519337 0.857143
21 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.517588 0.792208
22 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.517045 0.873239
23 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.509901 0.858974
24 ARG PHE PRO LEU THR PHE GLY TRP 0.505263 0.807692
25 PHE SER ASP PRO TRP GLY GLY 0.502857 0.808219
26 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.502703 0.815789
27 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.5 0.846154
28 LEU PHE GLY TYR PRO VAL TYR VAL 0.494186 0.871429
29 GLY LEU MET TRP LEU SER TYR PHE VAL 0.488636 0.821918
30 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.488372 0.739726
31 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.487562 0.833333
32 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.485876 0.861111
33 MET LEU ILE TYR SER MET TRP GLY LYS 0.481675 0.851351
34 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.479798 0.861111
35 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.475936 0.887324
36 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.469072 0.782051
37 SER SER VAL VAL GLY VAL TRP TYR LEU 0.468571 0.753425
38 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.46798 0.767442
39 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.463768 0.810127
40 ALA PRO ALA TRP LEU PHE GLU ALA 0.461957 0.830986
41 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.461111 0.861111
42 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.46 0.792208
43 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.458101 0.857143
44 GLY SER ASP PRO TRP LYS 0.456647 0.794521
45 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.456311 0.835443
46 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.453125 0.861111
47 SER SER VAL ILE GLY VAL TRP TYR LEU 0.453039 0.743243
48 MET TRP ARG PRO TRP 0.453039 0.776316
49 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.452128 0.837838
50 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.45 0.888889
51 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.44898 0.876712
52 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.448864 0.849315
53 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.447917 0.876712
54 MET HIS PRO ALA GLN THR SER GLN TRP 0.447236 0.88
55 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.44086 0.873239
56 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.440594 0.782051
57 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.440415 0.849315
58 VAL PRO LEU ARG PRO MET THR TYR 0.438503 0.833333
59 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.438424 0.846154
60 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.437158 0.821918
61 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.436548 0.802632
62 ALA VAL PRO TRP 0.434783 0.8
63 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.433862 0.74026
64 THR PRO TYR ASP ILE ASN GLN MET LEU 0.433862 0.864865
65 ASN GLN DPR TRP GLN 0.433526 0.736111
66 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.433155 0.917808
67 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.432161 0.773333
68 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.430939 0.9
69 HIS SER ILE THR TYR LEU LEU PRO VAL 0.429319 0.828947
70 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.427778 0.824324
71 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.427083 0.871429
72 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.426396 0.860759
73 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.423913 0.857143
74 ILE SER PRO ARG THR LEU ASP ALA TRP 0.42233 0.7875
75 TRP PRO TRP 0.420382 0.757143
76 ALA TRP VAL ILE PRO ALA 0.416667 0.763889
77 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.416244 0.7875
78 ARG LEU TYR HIS SEP LEU PRO ALA 0.416244 0.729412
79 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.415789 0.824324
80 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.415385 0.725
81 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.414894 0.837838
82 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.414634 0.74026
83 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.413408 0.835616
84 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.413265 0.861111
85 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.413043 0.726027
86 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.412371 0.851351
87 GLU LEU ASP HOX TRP ALA SER 0.40884 0.702703
88 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.408163 0.866667
89 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.408163 0.792208
90 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.40796 0.772152
91 ARG THR PHE SER PRO THR TYR GLY LEU 0.407216 0.797468
92 ARG PRO MET THR TYR LYS GLY ALA LEU 0.406863 0.822785
93 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.406593 0.835616
94 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.405405 0.757143
95 DHI PRO PHE HIS LEU LEU VAL TYR 0.405128 0.847222
96 GLU TYR GLY PRO LYS TRP ASN LYS 0.404624 0.8
97 ACE PRO TRP ALA THR CYS ASP SER NH2 0.404255 0.851351
98 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.403061 0.7875
99 SER PRO ILE VAL PRO SER PHE ASP MET 0.402116 0.851351
100 TYR TYR SER ILE ILE PRO HIS SER ILE 0.40107 0.828947
101 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.4 0.853333
102 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.4 0.780822
Similar Ligands (3D)
Ligand no: 1; Ligand: MET VAL TRP GLY PRO ASP PRO LEU TYR 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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