Receptor
PDB id Resolution Class Description Source Keywords
4JFD 2.46 Å NON-ENZYME: IMMUNE PRESERVATION OF PEPTIDE SPECIFICITY DURING TCR-MHC CONTACT D AFFINITY ENHANCEMENT OF A MELANOMA-SPECIFIC TCR HOMO SAPIENS HLA TCR MELANOMA IMMUNE SYSTEM HIGH AFFINITY IMMUNOGLOB
Ref.: T-CELL RECEPTOR SPECIFICITY MAINTAINED BY ALTERED THERMODYNAMICS. J.BIOL.CHEM. V. 288 18766 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:305;
A:304;
E:305;
E:306;
A:303;
E:302;
E:303;
A:302;
A:306;
E:301;
E:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TAM A:301;
 Invalid;
 none;
 submit data
163.215 C7 H17 N O3 C(CO)...
GLU LEU ALA ALA ILE GLY ILE LEU THR VAL C:1;
 Valid;
 none;
 Kd = 36 uM
998.21 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JFF 2.43 Å NON-ENZYME: IMMUNE PRESERVATION OF PEPTIDE SPECIFICITY DURING TCR-MHC CONTACT D AFFINITY ENHANCEMENT OF A MELANOMA-SPECIFIC TCR HOMO SAPIENS HLA TCR MELANOMA MOTIF IMMUNE SYSTEM HIGH AFFINITY
Ref.: T-CELL RECEPTOR SPECIFICITY MAINTAINED BY ALTERED THERMODYNAMICS. J.BIOL.CHEM. V. 288 18766 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
3 4JFD Kd = 36 uM GLU LEU ALA ALA 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: GLU LEU ALA ALA ILE GLY ILE LEU THR VAL; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 1 1
2 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.87234 0.977778
3 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.854167 0.977778
4 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.835052 0.977778
5 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.714286 0.955556
6 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.693878 0.955556
7 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.68 0.955556
8 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.670103 0.955556
9 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.566372 0.895833
10 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.564815 0.933333
11 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.529412 0.854167
12 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.522523 0.933333
13 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.5 0.826087
14 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.496183 0.88
15 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.492647 0.6875
16 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.486726 0.933333
17 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.473214 0.808511
18 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.473214 0.808511
19 GLU ALA THR GLN LEU MET ASN 0.466102 0.836735
20 THR LEU ILE ASP LEU THR GLU LEU ILE 0.464912 0.911111
21 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.461538 0.764706
22 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.454545 0.811321
23 GRN NVA ALA GLY ILE GLY ILE LEU THR LPH 0.453237 0.846154
24 LYS LEU VAL GLN LEU LEU THR THR THR 0.443478 0.914894
25 GLU ALA GLN THR ARG LEU 0.442623 0.843137
26 SER LEU ALA ASN THR VAL ALA THR LEU 0.439655 0.851064
27 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.4375 0.897959
28 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.431507 0.745763
29 CYS LEU GLY GLY LEU LEU THR MET VAL 0.430894 0.843137
30 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.429688 0.895833
31 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.426471 0.754717
32 PHE GLU ALA ASN GLY ASN LEU ILE 0.424242 0.803922
33 ASN LEU VAL PRW MET VAL ALA THR VAL 0.423077 0.843137
34 VAL GLY ILE THR ASN VAL ASP LEU 0.422764 0.914894
35 GLU LEU ALA GIC 3AZ LEU THR VAL 0.417722 0.671875
36 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.413793 0.698413
37 GLU GLU ILE ASP VAL VAL SER VAL 0.410256 0.893617
38 SER LEU TYR LEU THR VAL ALA THR LEU 0.408 0.75
39 GLU LEU ALA TIG 3AZ LEU THR VAL 0.402516 0.716667
40 SER LEU TYR ASN THR ILE ALA THR LEU 0.401515 0.792453
41 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.401515 0.728814
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU LEU ALA ALA 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) APoc FAQ
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