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 312 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 261 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 214 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR ILE n/a n/a
Polypharmacology
Similar Ligands (2D)
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 VAL ASN ASP ILE PHE GLU ALA ILE 0.62037 0.857143
3 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.571429 0.895833
4 ASP PHE SER ILE 0.55914 0.82
5 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.556604 0.916667
6 SER GLY ILE PHE LEU GLU THR SER 0.527778 0.826923
7 SER LEU PHE ASN THR VAL ALA THR LEU 0.526316 0.823529
8 ASP PHE GLU GLU ILE 0.520408 0.77551
9 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.519685 0.87037
10 THR PHE LYS LYS THR ASN 0.504762 0.777778
11 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.504202 0.833333
12 THR ASN GLU PHE TYR ALA 0.5 0.9
13 CYS ASP PTR ALA ASN PHE LYS 0.494845 0.698113
14 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.491803 0.833333
15 LYS VAL ILE THR PHE ILE ASP LEU 0.491525 0.796296
16 SER LEU PHE ASN THR ILE ALA VAL LEU 0.487805 0.843137
17 ARG ABA GLN ILE PHE ALA ASN ILE 0.487395 0.769231
18 ARG ABA PHE ILE PHE ALA ASN ILE 0.487395 0.724138
19 MET PHE SER ILE ASP ASN ILE LEU ALA 0.483871 0.785714
20 ALA VAL TYR ASN PHE ALA THR MET 0.483333 0.803571
21 CYS THR PHE LYS THR LYS THR ASN 0.481818 0.763636
22 VAL VAL SER HIS PHE ASN ASP 0.478632 0.741379
23 GLU THR PHE TYR VAL ASP GLY 0.478261 0.8
24 CYS VAL ASN GLY SER CYS PHE THR VAL 0.475 0.777778
25 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.472441 0.777778
26 ILE THR ASP GLN VAL PRO PHE SER VAL 0.466667 0.651515
27 FME TYR PHE ILE ASN ILE LEU THR LEU 0.464567 0.839286
28 ARG ABA VAL ILE PHE ALA ASN ILE 0.463415 0.677966
29 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.462185 0.777778
30 LYS MET ASN THR GLN PHE THR ALA VAL 0.460938 0.728814
31 ASP PHE ALA ASN THR PHE LEU PRO 0.460317 0.71875
32 GLU ILE ILE ASN PHE GLU LYS LEU 0.459016 0.727273
33 SER LEU TYR ASN THR ILE ALA THR LEU 0.458333 0.849057
34 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.456693 0.830189
35 GLU ASN LEU TYR PHE GLN 0.45614 0.846154
36 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.456 0.666667
37 ASP PHE M3L THR ASP 0.455357 0.693548
38 SER ILE ILE ASN PHE GLU LYS LEU 0.455285 0.781818
39 ALA THR ARG ASN PHE SER GLY 0.453782 0.683333
40 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.449541 0.777778
41 MET ASN TYR ASP ILE 0.447917 0.816327
42 LYS ALA VAL PHE ASN PHE ALA THR MET 0.445378 0.777778
43 ALA GLU THR PHE 0.444444 0.833333
44 ALA PHE THR SER 0.443299 0.74
45 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.442748 0.721311
46 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.442478 0.86
47 PHE GLU ASP ASN PHE VAL PRO 0.439024 0.646154
48 ASP PHE GLU ASP TYR GLU PHE ASP 0.436364 0.773585
49 ALA GLU THR PHE TYR VAL ASP GLY 0.435897 0.862745
50 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.433824 0.818182
51 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.431818 0.807018
52 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.430894 0.8
53 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.429688 0.811321
54 LEU PRO PHE ASP LYS THR THR ILE MET 0.429577 0.614286
55 ACE ASN TRP GLU THR PHE 0.427419 0.818182
56 PHE ASN PHE PRO GLN ILE THR 0.426357 0.730159
57 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.426357 0.846154
58 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.42623 0.846154
59 SER LEU TYR ASN THR VAL ALA THR LEU 0.42623 0.811321
60 ILE ASP TRP PHE ASP GLY LYS ASP 0.425373 0.7
61 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.424658 0.676471
62 PHE GLU ALA ASN GLY ASN LEU ILE 0.424 0.792453
63 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.424 0.814815
64 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.423611 0.619718
65 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.421053 0.728814
66 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.42029 0.603175
67 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.417391 0.711538
68 ARG GLN ALA ASN PHE LEU GLY LYS 0.417391 0.735849
69 LYS ALA VAL TYR ASN PHE ALA THR MET 0.417323 0.767857
70 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.415254 0.843137
71 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.414474 0.647887
72 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.414474 0.625
73 ACE PHE HIS THR ABA NH2 0.414414 0.763636
74 THR LEU ILE ASP LEU THR GLU LEU ILE 0.414414 0.816327
75 ILE MET ASP GLN VAL PRO PHE SER VAL 0.412587 0.6
76 SER LEU TYR ASN VAL VAL ALA THR LEU 0.41129 0.811321
77 THR LYS ASN TYR LYS GLN PHE SER VAL 0.41129 0.789474
78 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.410853 0.785714
79 ILE ASP TRP PHE ASP GLY LYS GLU 0.410072 0.7
80 LEU PRO PHE ASP LYS SER THR ILE MET 0.409396 0.605634
81 MET ASN TRP ASN ILE 0.409091 0.811321
82 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.408759 0.646154
83 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.408759 0.666667
84 ALA ILE PHE GLN SER SER MET THR LYS 0.407692 0.728814
85 SER PRO ILE VAL PRO SER PHE ASP MET 0.407143 0.605634
86 LYS VAL LEU PHE LEU ASP GLY 0.40678 0.672727
87 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.406504 0.807692
88 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.406015 0.851852
89 ASP ALA ASP GLU GLU ASP PHE 0.40566 0.77551
90 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.405594 0.671642
91 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.405405 0.711538
92 ACE ASP LEU GLN THR SER ILE 0.405405 0.754717
93 ACE SER LEU ASN PHE 0.403846 0.788462
94 ILE LEU ASN ALA MET ILE THR LYS ILE 0.403226 0.706897
95 GLY ILE ILE ASN THR LEU 0.401961 0.803922
96 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.4 0.77193
97 ILE ASP TRP PHE GLU GLY LYS GLU 0.4 0.672131
98 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.4 0.830189
99 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.4 0.676471
Similar Ligands (3D)
Ligand no: 1; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; 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 : 1FO0; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; 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: 1fo0.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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