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 199 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 (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: ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL; Similar ligands found: 88
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 0.788079 0.893939
3 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.692308 0.880597
4 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.653631 0.942029
5 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.629412 0.941176
6 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.627119 0.776316
7 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.594286 0.956522
8 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.583333 0.850746
9 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.578652 0.956522
10 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.55 0.863014
11 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.52973 0.911765
12 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.521739 0.915493
13 GLY SER ASP PRO TRP LYS 0.503067 0.8
14 MET HIS PRO ALA GLN THR SER GLN TRP 0.502674 0.779221
15 PRO GLN PRO VAL ASP SER TRP VAL 0.5 0.857143
16 ARG PHE PRO LEU THR PHE GLY TRP 0.497326 0.902778
17 PHE SER ASP PRO TRP GLY GLY 0.491329 0.788732
18 ARG TYR PRO LEU THR PHE GLY TRP 0.489583 0.878378
19 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.48913 0.853333
20 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.48913 0.780822
21 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.486911 0.942029
22 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.486486 0.835616
23 TRP GLU TYR ILE PRO ASN VAL 0.486188 0.773333
24 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.485876 0.791667
25 MET TRP ARG PRO TRP 0.482558 0.819444
26 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.479798 0.90411
27 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.479381 0.88
28 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.477778 0.911765
29 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.472906 0.88
30 ACE TRP ARG VAL PRO 0.472727 0.940298
31 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.468208 0.816901
32 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.465517 0.915493
33 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.463855 0.802817
34 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.462312 0.853333
35 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.460733 0.791667
36 ILE SER PRO ARG THR LEU ASP ALA TRP 0.459596 0.90411
37 GLU PRO GLN ALA PRO TRP MET GLU 0.458564 0.791667
38 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.457286 0.833333
39 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.456311 0.866667
40 ALA PRO ALA TRP LEU PHE GLU ALA 0.456044 0.811594
41 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.454054 0.898551
42 ALA VAL PRO TRP 0.448718 0.818182
43 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.448649 0.838235
44 SER PRO LEU ASP SER LEU TRP TRP ILE 0.444444 0.808219
45 GLU GLN ASP LYS TRP ALA SER 0.443787 0.73913
46 GLU ALA ASP LYS TRP GLN SER 0.443787 0.73913
47 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.44335 0.741176
48 ARG LEU TRP SER 0.443038 0.771429
49 MET TYR TRP TYR PRO TYR 0.442529 0.697368
50 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.442105 0.828947
51 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.440415 0.794872
52 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.440415 0.797297
53 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.439614 0.822785
54 ASN ASP TRP LEU LEU PRO SER TYR 0.439153 0.789474
55 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.439024 0.822785
56 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.438889 0.657895
57 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.438503 0.838235
58 ARG VAL ALA SER PRO THR SER GLY VAL 0.436047 0.830986
59 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.434524 0.811594
60 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.434343 0.777778
61 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.427136 0.852941
62 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.427027 0.746667
63 ARG VAL ALA SEP PRO THR SER GLY VAL 0.425414 0.766234
64 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.424419 0.826087
65 THR LEU PRO TRP ASP LEU TRP THR THR 0.41989 0.805556
66 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.41791 0.731707
67 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.416216 0.756757
68 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.413978 0.869565
69 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.413613 0.875
70 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.413043 0.789474
71 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.412371 0.810127
72 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.412088 0.767123
73 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.410714 0.742857
74 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.40884 0.746479
75 ASP TRP GLU ILE VAL 0.408537 0.661765
76 ARG ARG ALA SEP ALA PRO LEU PRO 0.407821 0.776316
77 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.407035 0.864865
78 ASP ASN TRP GLN ASN GLY THR SER 0.40678 0.680556
79 TRP PRO TRP 0.406452 0.761194
80 GLU LEU ASP NRG TRP ALA SER 0.405405 0.75641
81 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.405263 0.753425
82 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.403061 0.75
83 PHE ASN ARG PRO VAL 0.402367 0.882353
84 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.402174 0.830986
85 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.402062 0.791667
86 LEU PRO PHE GLU ARG ALA THR VAL MET 0.401015 0.813333
87 ASP ARG VAL TYR ILE HIS PRO PHE 0.40099 0.864865
88 SER ARG TYR TRP ALA ILE ARG THR ARG 0.4 0.736842
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: 31
This union binding pocket(no: 1) in the query (biounit: 5c0c.bio2) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01523 0.44026 None
2 3RV5 DXC 0.01554 0.40453 None
3 1YC4 43P 0.04108 0.40576 4
4 2YMZ LAT 0.02967 0.40091 5.38462
5 4RW3 PLM 0.02601 0.45346 5.77617
6 1EX7 5GP 0.03696 0.41914 5.91398
7 4DOO DAO 0.0061 0.43705 6
8 2YJD YJD 0.03081 0.40583 6
9 1H4H XYP XYS XYP 0.01815 0.41728 6.2201
10 2VWA PTY 0.009188 0.4551 6.93069
11 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.04186 0.40869 8
12 1A78 TDG 0.01404 0.43677 8.95522
13 4RJD TFP 0.04315 0.41825 9.09091
14 5V4R MGT 0.01103 0.45001 9.25926
15 3G58 988 0.03262 0.4145 11
16 5DXE EST 0.02848 0.41072 11
17 5UGW GSH 0.0266 0.40921 11
18 5K53 STE 0.01731 0.40907 11
19 4MGB XDH 0.02583 0.4066 11
20 3UUD EST 0.03968 0.40335 11
21 2B4B B33 0.02838 0.42194 11.6959
22 3SQP 3J8 0.03982 0.41972 11.7409
23 4W9N TCL 0.04124 0.41894 12
24 3I7V ATP 0.0175 0.42353 13.4328
25 1J78 VDY 0.04655 0.40973 15
26 1TV5 N8E 0.0312 0.4314 16
27 4DK7 0KS 0.006487 0.43228 18
28 5H9Q TD2 0.03815 0.41454 18.7097
29 1QY8 RDI 0.0202 0.41498 20
30 5VRH OLB 0.02925 0.42738 32
31 1M2Z BOG 0.04537 0.41882 33.3333
32 3L0E G58 0.009013 0.40579 50
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