Receptor
PDB id Resolution Class Description Source Keywords
2X4T 2.3 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MHC CLASS I HLA-A2.1 BOUND TO A PEIODATE-CLEAVABLE PEPTIDE HOMO SAPIENS MHC CLASS I IMMUNOGLOBULIN DOMAIN HOST-VIRUS INTERACTION GLYCATION AMYLOIDOSIS AMYLOID PHOTOCLEAVABLE PEPTIDE IMMUNE RESPONSE IMMUNE SYSTEM
Ref.: CLASS I MAJOR HISTOCOMPATIBILITY COMPLEXES LOADED BY A PERIODATE TRIGGER. J.AM.CHEM.SOC. V. 131 12305 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN LEU VAL PRW MET VAL ALA THR VAL C:1;
F:1;
Valid;
Valid;
none;
none;
ic50 = 7.33 uM
963.165 n/a S(CCC...
GOL A:1276;
D:1276;
D:1277;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES B:1099;
E:1099;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X4T 2.3 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MHC CLASS I HLA-A2.1 BOUND TO A PEIODATE-CLEAVABLE PEPTIDE HOMO SAPIENS MHC CLASS I IMMUNOGLOBULIN DOMAIN HOST-VIRUS INTERACTION GLYCATION AMYLOIDOSIS AMYLOID PHOTOCLEAVABLE PEPTIDE IMMUNE RESPONSE IMMUNE SYSTEM
Ref.: CLASS I MAJOR HISTOCOMPATIBILITY COMPLEXES LOADED BY A PERIODATE TRIGGER. J.AM.CHEM.SOC. V. 131 12305 2009
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
2 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
3 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
4 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
5 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
6 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASN LEU VAL PRW MET VAL ALA THR VAL; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN LEU VAL PRW MET VAL ALA THR VAL 1 1
2 ASN LEU VAL PRO MET VAL ALA THR VAL 0.620968 0.75
3 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.547619 0.6875
4 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.542636 0.6875
5 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.535433 0.6875
6 ASN LEU VAL PRO THR VAL ALA THR VAL 0.52 0.6875
7 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.515873 0.6875
8 ASN LEU VAL PRO SER VAL ALA THR VAL 0.515625 0.692308
9 SER LEU LYS LEU MET THR THR VAL 0.504348 0.886792
10 MET ABA LEU ARG MET THR ALA VAL MET 0.492308 0.779661
11 GLU ALA THR GLN LEU MET ASN 0.487603 0.882353
12 MET CYS LEU ARG MET THR ALA VAL MET 0.481203 0.810345
13 CYS LEU GLY GLY LEU LEU THR MET VAL 0.475806 0.923077
14 ASN ARG LEU MET LEU THR GLY 0.47541 0.859649
15 SER LEU ALA ASN THR VAL ALA THR LEU 0.462185 0.823529
16 LYS LEU VAL GLN LEU LEU THR THR THR 0.453782 0.846154
17 MET CYS LEU ARG NLE THR ALA VAL MET 0.449275 0.79661
18 ILE LEU ASN ALA MET ILE THR LYS ILE 0.43609 0.924528
19 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.434109 0.826923
20 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.423077 0.843137
21 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.421488 0.730769
22 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.41791 0.849057
23 ASN SER THR LEU GLN 0.417391 0.843137
24 LYS MET ASN THR GLN PHE THR ALA VAL 0.416667 0.875
25 SER LEU PHE ASN THR VAL ALA THR LEU 0.414815 0.777778
26 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.406504 0.807692
27 ASN ARG LEU LEU LEU THR GLY 0.404959 0.789474
28 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.40458 0.849057
29 SER LEU TYR ASN THR VAL ALA THR LEU 0.404412 0.736842
30 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.401515 0.826923
31 SER LEU TYR ASN VAL VAL ALA THR LEU 0.40146 0.736842
32 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.4 0.759259
33 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.4 0.807692
34 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.4 0.807692
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN LEU VAL PRW MET VAL ALA 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 : 2X4T; Ligand: ASN LEU VAL PRW MET VAL ALA 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: 2x4t.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback