Receptor
PDB id Resolution Class Description Source Keywords
6TMO 2.1 Å NON-ENZYME: IMMUNE STRUCTURE DETERMINATION OF AN ENHANCED AFFINITY TCR, A24B17, COMPLEX WITH HLA-A*02:01 PRESENTING A MART-1 PEPTIDE, EAAGI HOMO SAPIENS HIGH AFFINITY T-CELL RECEPTOR IMMUNE SYSTEM
Ref.: MOLECULAR RULES UNDERPINNING ENHANCED AFFINITY BIND HUMAN T CELL RECEPTORS ENGINEERED FOR IMMUNOTHERAPY MOL THER ONCOLYTICS V. 18 443 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
A:305;
D:202;
A:306;
B:101;
A:307;
E:302;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GOL A:303;
A:302;
A:301;
E:301;
D:201;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 E:304;
B:102;
A:309;
A:308;
E:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TAM E:305;
E:306;
A:310;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
163.215 C7 H17 N O3 C(CO)...
GLU ALA ALA GLY ILE GLY ILE LEU THR VAL C:1;
 Valid;
 none;
 Kd = 0.75 nM
942.102 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 ALA ALA GLY ILE GLY ILE LEU THR VAL; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 1 1
2 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.892473 1
3 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.854167 0.977778
4 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.835052 1
5 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.787234 0.977778
6 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.784946 0.977778
7 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.768421 0.977778
8 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.6875 0.934783
9 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.566372 0.877551
10 ILE LEU SER ALA LEU VAL GLY ILE VAL 0.550459 0.913043
11 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.508929 0.913043
12 GRN NVA ALA GLY ILE GLY ILE LEU THR LPH 0.507463 0.865385
13 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.479675 0.836735
14 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.473684 0.862745
15 GLU ALA THR GLN LEU MET ASN 0.466102 0.82
16 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.46087 0.913043
17 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.460177 0.808511
18 GLU ALA GLN THR ARG LEU 0.454545 0.826923
19 THR LEU ILE ASP LEU THR GLU LEU ILE 0.452174 0.891304
20 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.45 0.676923
21 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.4375 0.88
22 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.436975 0.784314
23 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.434783 0.829787
24 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.434783 0.829787
25 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.429688 0.877551
26 VAL GLY ILE THR ASN VAL ASP LEU 0.422764 0.895833
27 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.419355 0.796296
28 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.413793 0.6875
29 CYS LEU GLY GLY LEU LEU THR MET VAL 0.408 0.826923
30 LYS LEU VAL GLN LEU LEU THR THR THR 0.40678 0.895833
31 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.402685 0.733333
32 ASN LEU VAL PRW MET VAL ALA THR VAL 0.401515 0.826923
33 GLU LEU ALA GIC 3AZ LEU THR VAL 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU 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) APoc FAQ
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