Receptor
PDB id Resolution Class Description Source Keywords
5JZI 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 1406 TCR BOUND TO HLA-A2 WITH HCV 1406- ANTIGEN PEPTIDE HOMO SAPIENS HCV1406 TCR HLA-A2 HCV NS3:1406-1415 PEPTIDE DECAPEPTIDEBINDING IMMUNE SYSTEM COMPLEX PROTEIN BINDING-IMMUNE SYSTCOMPLEX
Ref.: HOW AN ALLOREACTIVE T-CELL RECEPTOR ACHIEVES PEPTID SPECIFICITY. PROC. NATL. ACAD. SCI. V. 114 E4792 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL H:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
998.258 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JZI 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 1406 TCR BOUND TO HLA-A2 WITH HCV 1406- ANTIGEN PEPTIDE HOMO SAPIENS HCV1406 TCR HLA-A2 HCV NS3:1406-1415 PEPTIDE DECAPEPTIDEBINDING IMMUNE SYSTEM COMPLEX PROTEIN BINDING-IMMUNE SYSTCOMPLEX
Ref.: HOW AN ALLOREACTIVE T-CELL RECEPTOR ACHIEVES PEPTID SPECIFICITY. PROC. NATL. ACAD. SCI. V. 114 E4792 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
4 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
8 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 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 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
17 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
18 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
19 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
20 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
21 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
22 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
23 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
24 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
25 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
26 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
27 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
28 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
29 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
30 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
31 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
32 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
33 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
34 6RPB - SER LEU LEU MET TRP ILE THR GLN 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: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 1 1
2 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.673267 0.888889
3 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.609524 0.869565
4 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.609524 0.869565
5 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.558559 0.833333
6 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.530973 0.833333
7 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.529412 0.854167
8 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.516667 0.836735
9 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.509091 0.854167
10 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.508065 0.897959
11 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.5 0.836735
12 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.5 0.888889
13 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.495868 0.897959
14 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.495652 0.816327
15 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.491228 0.816327
16 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.479675 0.836735
17 LYS LEU VAL GLN LEU LEU THR THR THR 0.478261 0.857143
18 THR LYS THR ALA THR ILE ASN ALA SER 0.471074 0.86
19 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.470085 0.833333
20 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.470085 0.816327
21 LYS ASN LEU 0.464646 0.955556
22 SER LEU ALA ASN THR VAL ALA THR LEU 0.461538 0.76
23 ILE LEU ASN ALA MET ILE THR LYS ILE 0.457364 0.830189
24 SER ALA LYS ILE ASP ASN LEU ASP 0.456693 0.88
25 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.448819 0.862745
26 PHE GLU ALA ASN GLY ASN LEU ILE 0.443609 0.86
27 GLN VAL ASN PHE LEU GLY LYS 0.43609 0.897959
28 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.435897 0.714286
29 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.435714 0.88
30 ASP LEU LYS ILE ASP ASN LEU ASP 0.435484 0.93617
31 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.433333 0.88
32 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.432836 0.745455
33 ALA LEU LYS ILE ASP ASN LEU ASP 0.430894 0.93617
34 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.430657 0.763636
35 SER LEU LYS ILE ASP ASN LEU ASP 0.428571 0.88
36 ARG ABA VAL ILE PHE ALA ASN ILE 0.426471 0.796296
37 GLY ALA ASP GLY VAL GLY LYS SER ALA LEU 0.423077 0.86
38 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.422764 0.685185
39 ALA ASP LYS ILE ASP ASN LEU ASP 0.422764 0.93617
40 ALA ASN GLY GLY ALA SER GLY GLN VAL LYS 0.421053 0.86
41 VAL GLY ILE THR ASN VAL ASP LEU 0.420635 0.82
42 LYS LEU LYS 0.42 0.847826
43 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.416667 0.77193
44 ARG GLN ALA SEP LEU SER ILE SER VAL 0.411348 0.677419
45 SER ASP LYS ILE ASP ASN LEU ASP 0.409449 0.88
46 LYS ALA SER VAL GLY 0.409091 0.854167
47 SER LEU LYS ILE ASP ASN GLU ASP 0.409091 0.88
48 HIS VAL ALA VAL GLU ASN ALA LEU 0.409091 0.690909
49 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.408759 0.677966
50 LYS VAL LEU PHE LEU ASP GLY 0.40625 0.875
51 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.406015 0.803922
52 LYS MET ASN THR GLN PHE THR ALA VAL 0.405594 0.754386
53 ARG TYR GLY PHE VAL ALA ASN PHE 0.405594 0.688525
54 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.403614 0.671642
55 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.403101 0.769231
56 ALA THR LYS ILE ASP ASN LEU ASP 0.403101 0.88
57 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.401575 0.913043
58 ALA LEU LYS ILE ASP ASN MET ASP 0.401515 0.862745
59 SER LEU TYR ASN VAL VAL ALA THR LEU 0.4 0.678571
60 SER LEU LYS ILE ASP ASN MET ASP 0.4 0.814815
61 ASN LEU VAL PRW MET VAL ALA THR VAL 0.4 0.759259
62 ALA ARG LYS ILE ASP ASN LEU ASP 0.4 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN 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 : 5JZI; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; 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: 5jzi.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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