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 199 families.
1 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
2 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 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: 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 ILE LEU GLY PRV VAL PHE PRQ VAL 0.543689 0.913043
3 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.542373 0.833333
4 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.535088 0.8125
5 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.533898 0.816327
6 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.512605 0.816327
7 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.508621 0.8125
8 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.5 0.816327
9 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.491071 0.833333
10 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.487179 0.795918
11 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.478632 0.795918
12 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.474138 0.795918
13 SER LEU ALA ASN THR VAL ALA THR LEU 0.469565 0.76
14 THR LYS THR ALA THR ILE ASN ALA SER 0.46281 0.86
15 LYS LEU VAL GLN LEU LEU THR THR THR 0.46087 0.836735
16 SER ALA LYS ILE ASP ASN LEU ASP 0.460317 0.88
17 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.453782 0.8125
18 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.452555 0.763636
19 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.452381 0.862745
20 PHE GLU ALA ASN GLY ASN LEU ILE 0.451128 0.86
21 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.450331 0.714286
22 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.447761 0.745455
23 LYS ASN LEU 0.444444 0.933333
24 ARG ABA VAL ILE PHE ALA ASN ILE 0.443609 0.796296
25 ASP LEU LYS ILE ASP ASN LEU ASP 0.439024 0.914894
26 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.436975 0.86
27 SER LEU PHE ASN THR ILE ALA VAL LEU 0.43609 0.754717
28 LYS ALA VAL TYR ASN LEU ALA THR MET 0.435714 0.711864
29 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.434783 0.86
30 PHE GLU ALA LYS LYS LEU VAL 0.433962 0.804348
31 SER LEU LYS ILE ASP ASN LEU ASP 0.432 0.88
32 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.429577 0.77193
33 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.423077 0.787234
34 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.421875 0.75
35 ARG TYR GLY PHE VAL ALA ASN PHE 0.421429 0.688525
36 GLN VAL ASN PHE LEU GLY LYS 0.421053 0.897959
37 VAL GLY ILE THR ASN VAL ASP LEU 0.420635 0.82
38 HIS VAL ALA VAL GLU ASN ALA LEU 0.419847 0.690909
39 SER LEU TYR ASN VAL VAL ALA THR LEU 0.416667 0.678571
40 ALA LEU LYS ILE ASP ASN LEU ASP 0.414634 0.914894
41 ARG GLN ALA SEP LEU SER ILE SER VAL 0.414286 0.677419
42 LYS VAL LEU PHE LEU ASP GLY 0.412698 0.854167
43 SER ASP LYS ILE ASP ASN LEU ASP 0.412698 0.88
44 SER LEU LYS ILE ASP ASN GLU ASP 0.412214 0.88
45 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.411765 0.677966
46 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.410959 0.645161
47 ARG ABA PHE ILE PHE ALA ASN ILE 0.410448 0.75
48 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.409938 0.671642
49 LYS ALA LEU TYR ASN PHE ALA THR MET 0.409722 0.688525
50 SER LEU PHE ASN THR VAL ALA THR LEU 0.409091 0.716981
51 LYS ALA SER VAL GLY 0.409091 0.833333
52 SER LEU TYR ASN THR VAL ALA THR LEU 0.409091 0.678571
53 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.408451 0.677966
54 ALA ASP LYS ILE ASP ASN LEU ASP 0.406504 0.914894
55 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.406015 0.784314
56 SER LEU TYR ASN THR ILE ALA THR LEU 0.406015 0.714286
57 ARG ABA GLN ILE PHE ALA ASN ILE 0.404412 0.875
58 LYS LEU LYS 0.40404 0.804348
59 LYS VAL ILE THR PHE ILE ASP LEU 0.402985 0.788462
60 SER LEU LYS ILE ASP ASN MET ASP 0.402985 0.814815
61 LYS ILE LYS 0.401961 0.804348
62 HIS GLU GLU LEU ALA LYS LEU 0.4 0.844444
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: 27
This union binding pocket(no: 1) in the query (biounit: 5jzi.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.04731 0.40574 4.49438
2 1V6A TRE 0.02963 0.40746 5
3 3S9K CIT 0.004177 0.49481 5.9322
4 3QV9 QV7 0.004695 0.44467 6
5 4E28 9MZ 0.04635 0.40269 6
6 2E1A MSE 0.02424 0.40294 6.66667
7 1RZM E4P 0.008451 0.44438 7
8 4COQ SAN 0.02332 0.41717 7
9 1RZM PEP 0.02967 0.40311 7
10 2NCD ADP 0.01045 0.42856 8.05687
11 3P3N AKG 0.011 0.43287 10
12 2XDQ MGX 0.009202 0.45626 10.2041
13 3CXQ GLP 0.01158 0.4265 10.3261
14 3LTW HLZ 0.0419 0.40482 11
15 1O9U ADZ 0.03457 0.42532 11.0204
16 1G8S MET 0.004619 0.45093 12
17 3UEC ALA ARG TPO LYS 0.02547 0.42051 12.3288
18 1SS4 CIT 0.0004935 0.53909 13.0719
19 3F8C HT1 0.04083 0.40092 14.2857
20 1V7R CIT 0.01782 0.44824 14.5161
21 1SQ5 ADP 0.01382 0.40551 15
22 1YOA FMN 0.02139 0.45197 15.7233
23 4F4S EFO 0.0202 0.41067 15.7895
24 3KYQ DPV 0.008153 0.4765 16.5829
25 2V5E SCR 0.003647 0.48671 18.8119
26 3WBG 2AN 0.04441 0.41941 28
27 1C1L GAL BGC 0.02085 0.42486 29.1971
Pocket No.: 2; Query (leader) PDB : 5JZI; Ligand: LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 5jzi.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F1V DHY 0.005001 0.43498 6.90909
2 1Q11 TYE 0.01118 0.42425 10
3 3MAG 3MA 0.01231 0.45924 10.1818
4 1SS4 GSH 0.01142 0.47815 13.0719
5 2Y7P SAL 0.03761 0.40026 15.1376
6 1TUV VK3 0.02256 0.43725 17.5439
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