Receptor
PDB id Resolution Class Description Source Keywords
6BJ8 1.75 Å NON-ENZYME: IMMUNE TCR55 IN COMPLEX WITH PEP20/HLA-B35 HOMO SAPIENS AGONIST COMPLEX IMMUNE SYSTEM
Ref.: ISOLATION OF A STRUCTURAL MECHANISM FOR UNCOUPLING RECEPTOR SIGNALING FROM PEPTIDE-MHC BINDING. CELL V. 174 672 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL H:304;
H:310;
D:303;
A:310;
H:303;
D:301;
A:307;
H:301;
A:302;
A:305;
A:306;
H:305;
B:103;
D:304;
A:309;
H:306;
B:101;
H:308;
H:302;
A:304;
A:308;
H:307;
D:302;
B:102;
A:301;
A:303;
H:309;
 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;
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;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PO4 H:311;
A:311;
D:305;
D:306;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
VAL PRO LEU THR GLU ASP ALA GLU LEU C:1;
 Valid;
 none;
 submit data
983.063 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BJ3 1.9 Å NON-ENZYME: IMMUNE TCR55 IN COMPLEX WITH HIV(POL448-456)/HLA-B35 HOMO SAPIENS NON-AGONIST COMPLEX IMMUNE SYSTEM
Ref.: ISOLATION OF A STRUCTURAL MECHANISM FOR UNCOUPLING RECEPTOR SIGNALING FROM PEPTIDE-MHC BINDING. CELL V. 174 672 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
2 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU 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: VAL PRO LEU THR GLU ASP ALA GLU LEU; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL PRO LEU THR GLU ASP ALA GLU LEU 1 1
2 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.788991 0.949153
3 THR PRO GLN ASP LEU ASN THR MET LEU 0.614173 0.904762
4 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.5625 0.918033
5 LEU PRO SER PHE GLU THR ALA LEU 0.548148 0.934426
6 PHE PRO THR LYS ASP VAL ALA LEU 0.542857 0.934426
7 SER GLU CYS THR THR PRO CYS 0.532787 0.916667
8 ACE PRO GLN GLN ALA THR ASP ASP 0.516129 0.916667
9 LYS LEU THR PRO LEU CYS VAL THR LEU 0.507576 0.933333
10 GLU PRO VAL GLU THR THR ASP TYR 0.503704 0.903226
11 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.496296 0.982759
12 VAL PRO LEU 0.49505 0.859649
13 LYS PRO SEP GLN GLU LEU 0.491935 0.818182
14 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.488722 0.901639
15 ASN LEU VAL PRO SER VAL ALA THR VAL 0.481203 0.95
16 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.478873 0.830769
17 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.47619 0.815385
18 ASN LEU VAL PRO THR VAL ALA THR VAL 0.473282 0.982759
19 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.469697 0.982759
20 ASN LEU VAL PRO MET VAL ALA THR VAL 0.467626 0.919355
21 THR PRO TYR ASP ILE ASN GLN MET LEU 0.467105 0.838235
22 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.464789 0.890625
23 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.464789 0.791045
24 ALA MET ALA PRO ARG THR LEU LEU LEU 0.464286 0.785714
25 VAL PRO LEU ARG PRO MET THR TYR 0.463576 0.756757
26 THR LEU ILE ASP LEU THR GLU LEU ILE 0.46281 0.706897
27 GLU LEU PRO LEU VAL LYS ILE 0.455882 0.85
28 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.454545 0.757143
29 GLN MET PRO THR GLU ASP GLU TYR 0.452703 0.835821
30 LEU PRO GLU THR GLY 0.45082 0.965517
31 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.450704 0.791045
32 ACE GLU ALA GLN THR ARG LEU 0.445312 0.661538
33 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.444444 0.852459
34 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.442953 0.875
35 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.442857 0.714286
36 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.442308 0.826087
37 ALA THR PRO PHE GLN GLU 0.441176 0.898305
38 ILE SER PRO ARG THR LEU ASP ALA TRP 0.441176 0.780822
39 LEU PRO PHE GLU ARG ALA THR VAL MET 0.438272 0.788732
40 GLY THR SER SER PRO SER ALA ASP 0.4375 0.915254
41 LYS GLY PRO PRO ALA ALA LEU THR LEU 0.4375 0.95
42 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.4375 0.848485
43 ACE PRO VAL GLN GLU THR NH2 0.435484 0.932203
44 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.435065 0.876923
45 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.433333 0.890625
46 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.433333 0.890625
47 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.433333 0.875
48 LEU PRO PHE GLU ARG ALA THR ILE MET 0.432927 0.777778
49 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.432258 0.818182
50 GLU ALA GLN THR ARG LEU 0.430769 0.671875
51 SER ALA PRO ASP THR ARG PRO ALA 0.429577 0.808824
52 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.42953 0.890625
53 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.428571 0.901639
54 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.428571 0.776119
55 LEU PRO PHE GLU LYS SER THR VAL MET 0.426752 0.863636
56 THR THR ALA PRO SER LEU SER GLY LYS 0.426573 0.934426
57 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.42446 0.854839
58 VAL MET ALA PRO ARG THR LEU PHE LEU 0.424051 0.763889
59 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.423611 0.761194
60 SER MET PRO GLU LEU SER PRO VAL LEU 0.423358 0.861538
61 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.422078 0.716216
62 ALA SER ASN GLU ASN ALA GLU THR MET 0.421875 0.646154
63 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.421384 0.808824
64 LEU PRO PHE ASP LYS THR THR ILE MET 0.420382 0.863636
65 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.42 0.857143
66 LEU PRO PHE ASP LYS SER THR ILE MET 0.419753 0.850746
67 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.419355 0.835821
68 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.419118 0.883333
69 ALA VAL PRO ILE ALA GLN 0.417323 0.87931
70 LYS PRO VAL LEU ARG THR ALA 0.416667 0.846154
71 THR GLY VAL ALA LEU THR PRO PRO SER 0.416667 0.918033
72 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.416667 0.912281
73 ILE THR ASP GLN VAL PRO PHE SER VAL 0.415584 0.919355
74 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.414286 0.854839
75 GLY PRO THR ILE GLU GLU VAL ASP 0.413534 0.949153
76 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.410959 0.835821
77 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.409357 0.727273
78 SER PRO LEU ASP SER LEU TRP TRP ILE 0.409091 0.823529
79 ALA PHE ARG ILE PRO LEU THR ARG 0.409091 0.823529
80 ALA GLU LYS ASP GLU LEU 0.408696 0.677966
81 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.407643 0.714286
82 PRO ALA TRP ASP GLU THR ASN LEU 0.406452 0.772727
83 ASP ALA ASP GLU TYR LEU 0.40625 0.645161
84 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.404908 0.833333
85 PRO THR PRO SER ALA PRO VAL PRO LEU 0.40458 0.903226
86 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.403846 0.822581
87 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.402685 0.80597
88 BOC ALA ALA PRO GLU 0.401639 0.793651
89 HIS VAL ALA VAL GLU ASN ALA LEU 0.40146 0.666667
90 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.401408 0.707692
91 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.401316 0.767123
92 CYS THR GLU LEU LYS LEU SER ASP TYR 0.4 0.707692
93 ARG GLU ASP GLN GLU THR ALA VAL 0.4 0.719298
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL PRO LEU THR GLU ASP ALA GLU LEU; 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 : 6BJ3; Ligand: ILE PRO LEU THR GLU GLU ALA GLU LEU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6bj3.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 2GWH PCI 5.39216
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