Receptor
PDB id Resolution Class Description Source Keywords
1FO0 2.5 Å EC: 3.-.-.- MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE CO MUS MUSCULUS T CELL RECEPTOR CLASS I MHC H-2KB TCR-PMHC COMPLEX IMMUN
Ref.: CRYSTAL STRUCTURE OF A T CELL RECEPTOR BOUND TO AN ALLOGENEIC MHC MOLECULE. NAT.IMMUNOL. V. 1 291 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE ASN PHE ASP PHE ASN THR ILE P:1;
Valid;
none;
Kd = 2.6 uM
982.082 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FO0 2.5 Å EC: 3.-.-.- MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE CO MUS MUSCULUS T CELL RECEPTOR CLASS I MHC H-2KB TCR-PMHC COMPLEX IMMUN
Ref.: CRYSTAL STRUCTURE OF A T CELL RECEPTOR BOUND TO AN ALLOGENEIC MHC MOLECULE. NAT.IMMUNOL. V. 1 291 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR ILE n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR ILE n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE ASN PHE ASP PHE ASN THR ILE 1 1
2 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.625 0.875
3 VAL ASN ASP ILE PHE GLU ALA ILE 0.623853 0.857143
4 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.6 0.916667
5 SER LEU PHE ASN THR ILE ALA VAL LEU 0.543103 0.862745
6 ASP PHE SER ILE 0.541667 0.8
7 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.51938 0.87037
8 THR PHE LYS LYS THR ASN 0.514286 0.792453
9 SER LEU PHE ASN THR VAL ALA THR LEU 0.513043 0.823529
10 ASP PHE GLU GLU ILE 0.504951 0.755102
11 LYS VAL ILE THR PHE ILE ASP LEU 0.504274 0.792453
12 THR ASN GLU PHE TYR ALA 0.5 0.9
13 ARG ABA PHE ILE PHE ALA ASN ILE 0.5 0.724138
14 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.495868 0.833333
15 ALA VAL TYR ASN PHE ALA THR MET 0.495868 0.803571
16 MET PHE SER ILE ASP ASN ILE LEU ALA 0.491935 0.785714
17 ARG ABA GLN ILE PHE ALA ASN ILE 0.491667 0.769231
18 VAL VAL SER HIS PHE ASN ASP 0.483051 0.741379
19 CYS THR PHE LYS THR LYS THR ASN 0.481818 0.763636
20 LYS ALA VAL PHE ASN PHE ALA THR MET 0.479675 0.789474
21 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.47619 0.792453
22 ARG ABA VAL ILE PHE ALA ASN ILE 0.47541 0.677966
23 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.475 0.65625
24 ALA GLU THR PHE 0.474747 0.8125
25 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.472441 0.833333
26 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.471074 0.8
27 ALA THR ARG ASN PHE SER GLY 0.470588 0.683333
28 ILE THR ASP GLN VAL PRO PHE SER VAL 0.470588 0.651515
29 MET ASN TYR ASP ILE 0.46875 0.795918
30 SER ILE ILE ASN PHE GLU LYS LEU 0.459016 0.781818
31 SER LEU TYR ASN THR ILE ALA THR LEU 0.458333 0.849057
32 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.458015 0.716667
33 FME TYR PHE ILE ASN ILE LEU THR LEU 0.457364 0.839286
34 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.45614 0.86
35 CYS VAL ASN GLY SER CYS PHE THR VAL 0.455285 0.777778
36 LYS ALA VAL TYR ASN PHE ALA THR MET 0.453846 0.779661
37 GLU THR PHE TYR VAL ASP GLY 0.453782 0.781818
38 LYS MET ASN THR GLN PHE THR ALA VAL 0.453125 0.741379
39 ALA GLU THR PHE TYR VAL ASP GLY 0.452991 0.843137
40 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.448819 0.666667
41 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.448 0.792453
42 GLU ILE ILE ASN PHE GLU LYS LEU 0.447154 0.740741
43 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.445255 0.818182
44 ALA PHE THR SER 0.444444 0.72
45 ILE ASP TRP PHE ASP GLY LYS ASP 0.442748 0.683333
46 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.442623 0.759259
47 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.441379 0.686567
48 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.440945 0.767857
49 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.438462 0.830189
50 THR LYS ASN TYR LYS GLN PHE SER VAL 0.438017 0.789474
51 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.43662 0.807018
52 LEU PRO PHE ASP LYS THR THR ILE MET 0.43662 0.608696
53 LYS ALA LEU TYR ASN PHE ALA THR MET 0.43609 0.779661
54 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.435185 0.755102
55 ASP PHE M3L THR ASP 0.434783 0.677419
56 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.433824 0.603175
57 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.432836 0.807018
58 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.432432 0.792453
59 GLU ASN LEU TYR PHE GLN 0.431034 0.846154
60 PHE GLU ASP ASN PHE VAL PRO 0.430894 0.646154
61 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.430894 0.843137
62 ILE ASP TRP PHE ASP GLY LYS GLU 0.426471 0.683333
63 ALA ILE PHE GLN SER SER MET THR LYS 0.426357 0.728814
64 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.424242 0.728814
65 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.423611 0.619718
66 MET ASN TRP ASN ILE 0.423423 0.811321
67 PHE ASN PHE PRO GLN ILE THR 0.423077 0.730159
68 ILE MET ASP GLN VAL PRO PHE SER VAL 0.416667 0.6
69 ILE ASP TRP PHE GLU GLY LYS GLU 0.416058 0.655738
70 SER LEU TYR ASN THR VAL ALA THR LEU 0.414634 0.811321
71 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.414634 0.826923
72 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.413793 0.671642
73 THR LYS ASN TYR LYS GLN THR SER VAL 0.412698 0.741379
74 VAL ASP SER LYS ASN THR SER SER TRP 0.412214 0.721311
75 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.41129 0.788462
76 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.411215 0.784314
77 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.410256 0.711538
78 ARG GLN ALA ASN PHE LEU GLY LYS 0.410256 0.735849
79 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.409091 0.625
80 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.409091 0.647887
81 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.408759 0.646154
82 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.408696 0.803922
83 ACE PHE HIS THR ABA NH2 0.40708 0.745455
84 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.40708 0.754717
85 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.404959 0.823529
86 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.404762 0.714286
87 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.40458 0.846154
88 MET ASN GLU ASN ILE 0.40404 0.8125
89 ASP PHE GLU ASP TYR GLU PHE ASP 0.403509 0.764706
90 PHE GLU ALA ASN GLY ASN LEU ILE 0.403101 0.792453
91 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.402062 0.791667
92 TYS ILE TYS THR GLN 0.401709 0.71875
93 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.4 0.814815
94 GLU THR VAL ARG PHE GLN SER ASP 0.4 0.683333
95 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.4 0.851852
96 SER LEU TYR ASN VAL VAL ALA THR LEU 0.4 0.811321
97 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.4 0.65
98 THR ASN GLU PHE TYR PHE 0.4 0.8
99 ALA THR LYS ILE ASP ASN LEU ASP 0.4 0.792453
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FO0; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 1fo0.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01172 0.44128 None
2 4HBM 0Y7 0.007652 0.43117 2.5
3 4OAS 2SW 0.007289 0.436 3.125
4 4XCP PLM 0.04035 0.40846 4.11765
5 4DOO DAO 0.01608 0.41887 4.31034
6 3RV5 DXC 0.007922 0.4735 4.49438
7 2VWA PTY 0.04572 0.41218 5.94059
8 5V4R MGT 0.006356 0.46173 6.17284
9 2CB8 MYA 0.02792 0.4251 6.89655
10 4TV1 36M 0.009533 0.4473 7.07071
11 4MGA 27L 0.02702 0.42922 7.07071
12 2BJ4 OHT 0.006767 0.42338 7.07071
13 4TUZ 36J 0.01653 0.42189 7.07071
14 5DXE EST 0.01539 0.41981 7.07071
15 4MG7 27H 0.01159 0.41897 7.07071
16 5K53 STE 0.009837 0.41592 7.07071
17 3UUD EST 0.01901 0.41523 7.07071
18 3G58 988 0.02782 0.41387 7.07071
19 4MG8 27J 0.02171 0.41233 7.07071
20 2QZO KN1 0.01438 0.41133 7.07071
21 5HYR EST 0.02319 0.4109 7.07071
22 4MGD 27N 0.02466 0.40956 7.07071
23 4C01 QY9 0.02389 0.41327 7.97101
24 3SQP 3J8 0.01416 0.44083 8.03571
25 1HSJ GLC 0.0129 0.44011 8.03571
26 2HZQ STR 0.03499 0.41957 8.04598
27 5UGW GSH 0.02303 0.42015 8.08081
28 1JGS SAL 0.03812 0.41417 8.62069
29 1XZ3 ICF 0.03409 0.43769 8.92857
30 2BZ1 TAU 0.04307 0.41122 8.92857
31 4LWU 20U 0.00594 0.44043 9.41177
32 1RQJ RIS 0.005527 0.42109 9.82143
33 1HFA PIO 0.03139 0.44744 10.101
34 1XVB 3BR 0.01331 0.43064 10.3448
35 1U3R 338 0.02838 0.40029 10.3448
36 1BTN I3P 0.0431 0.41417 11.3208
37 5CHR 4NC 0.0323 0.41974 11.6071
38 5MWE TCE 0.00883 0.44912 12.8571
39 2Q4G CIT 0.04457 0.41039 13.7931
40 1M2Z BOG 0.005854 0.4726 14.1414
41 1RYI GOA 0.03357 0.42281 14.1414
42 1NHZ 486 0.01959 0.40214 14.1414
43 3OBT SLB 0.01108 0.42218 15.1786
44 3KP6 SAL 0.03514 0.41611 15.2318
45 3KYQ DPV 0.0162 0.43467 15.5172
46 4UCC ZKW 0.01947 0.45375 16.1616
47 5VRH OLB 0.03405 0.41931 16.1616
48 3AQT RCO 0.03839 0.41869 16.1616
49 4YSX E23 0.02658 0.42284 17.1717
50 2Y69 CHD 0.0475 0.41246 17.2414
51 3FAL REA 0.03751 0.40038 18.4211
52 2HHP FLC 0.000874 0.52577 18.75
53 5F74 AMP 0.03693 0.41494 18.75
54 4OAR 2S0 0.01248 0.41116 20.6897
55 5LX9 OLA 0.0328 0.40021 21.5517
56 1ELW GLY PRO THR ILE GLU GLU VAL ASP 0.03701 0.40391 22.8814
57 1J78 VDY 0.009736 0.44212 23.2759
58 1TV5 N8E 0.001008 0.51169 25.8621
59 5OCA 9QZ 0.0001012 0.57578 40.5172
60 3WFD AXO 0.008023 0.41427 46.5517
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