Receptor
PDB id Resolution Class Description Source Keywords
3QDJ 2.3 Å NON-ENZYME: IMMUNE THE COMPLEX BETWEEN TCR DMF5 AND HUMAN CLASS I MHC HLA-A2 WI BOUND MART-1(27-35) NONAMERIC PEPTIDE HOMO SAPIENS MART-1 PEPTIDE NONAPEPTIDE MHC CLASS I HLA-A2 TCR DMF5 CROSS-REACTIVITY CANCER MELANOMA IMMUNE SYSTEM
Ref.: TCRS USED IN CANCER GENE THERAPY CROSS-REACT WITH MART-1/MELAN-A TUMOR ANTIGENS VIA DISTINCT MECHANIS J.IMMUNOL. V. 187 2453 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ALA GLY ILE GLY ILE LEU THR VAL C:1;
 Valid;
 none;
 submit data
813.995 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QDJ 2.3 Å NON-ENZYME: IMMUNE THE COMPLEX BETWEEN TCR DMF5 AND HUMAN CLASS I MHC HLA-A2 WI BOUND MART-1(27-35) NONAMERIC PEPTIDE HOMO SAPIENS MART-1 PEPTIDE NONAPEPTIDE MHC CLASS I HLA-A2 TCR DMF5 CROSS-REACTIVITY CANCER MELANOMA IMMUNE SYSTEM
Ref.: TCRS USED IN CANCER GENE THERAPY CROSS-REACT WITH MART-1/MELAN-A TUMOR ANTIGENS VIA DISTINCT MECHANIS J.IMMUNOL. V. 187 2453 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR 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: ALA ALA GLY ILE GLY ILE LEU THR VAL; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA GLY ILE GLY ILE LEU THR VAL 1 1
2 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.925926 1
3 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.879518 1
4 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.829268 0.955556
5 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.802198 0.977778
6 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.784946 0.977778
7 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.71134 0.977778
8 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.693878 0.955556
9 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.633663 0.895833
10 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.585859 0.933333
11 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.539216 0.933333
12 GRN NVA ALA GLY ILE GLY ILE LEU THR LPH 0.532258 0.846154
13 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.491228 0.816327
14 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.485714 0.933333
15 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.474138 0.895833
16 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.471154 0.787234
17 ALA THR ILE GLY THR 0.466667 0.931818
18 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.458716 0.8
19 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.458015 0.661538
20 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.457143 0.808511
21 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.457143 0.808511
22 ALA VAL GLY ILE GLY ALA VAL PHE 0.43956 0.840909
23 CYS LEU GLY GLY LEU LEU THR MET VAL 0.438596 0.807692
24 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.4375 0.843137
25 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.42963 0.671875
26 LYS LEU VAL GLN LEU LEU THR THR THR 0.425926 0.875
27 GLY ILE ILE ASN THR LEU 0.424242 0.934783
28 THR LEU ILE ASP LEU THR GLU LEU ILE 0.422018 0.869565
29 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.421488 0.86
30 ALA ILE ALA VAL 0.418605 0.727273
31 VAL GLY ILE THR ASN VAL ASP LEU 0.417391 0.914894
32 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.414634 0.84
33 SER LEU LYS LEU MET THR THR VAL 0.412844 0.773585
34 SER LEU ALA ASN THR VAL ALA THR LEU 0.409091 0.851064
35 ASN LEU VAL PRW MET VAL ALA THR VAL 0.406504 0.807692
36 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.405405 0.86
37 VAL THR SER VAL VAL 0.404494 0.822222
38 ALA THR ILE GLY THR ALA MET TYR LYS 0.402985 0.724138
39 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.401709 0.777778
40 ASN LEU VAL PRO THR VAL ALA THR VAL 0.401639 0.672131
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ALA GLY ILE GLY ILE LEU THR 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 : 3QDJ; Ligand: ALA ALA GLY ILE GLY ILE LEU THR 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: 3qdj.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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