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
965.181 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
2 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
3 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
4 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
5 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 65 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 3WUW - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
3 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
4 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
5 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
6 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
7 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
8 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
9 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
10 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
11 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
12 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
13 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
14 1QO3 - ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 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 43 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 3WUW - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
3 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
4 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
5 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
6 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
7 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
8 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
9 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
10 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
11 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
12 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
13 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
14 1QO3 - ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASN LEU VAL PRW MET VAL ALA THR VAL; Similar ligands found: 15
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 0.536765 0.761905
3 ASN LEU VAL PRO THR VAL ALA THR VAL 0.515385 0.698413
4 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.5 0.698413
5 ASN LEU VAL PRO SER VAL ALA THR VAL 0.488889 0.676923
6 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.482014 0.698413
7 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.471014 0.68254
8 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.460432 0.68254
9 SER LEU ALA ASN THR VAL ALA THR LEU 0.455285 0.803922
10 SER LEU LYS LEU MET THR THR VAL 0.427419 0.849057
11 GLU ALA THR GLN LEU MET ASN 0.419847 0.9
12 MET CYS LEU ARG MET THR ALA VAL MET 0.408451 0.793103
13 MET ABA LEU ARG MET THR ALA VAL MET 0.407143 0.762712
14 SER LEU TYR ASN THR VAL ALA THR LEU 0.4 0.719298
15 SER LEU PHE ASN THR VAL ALA THR LEU 0.4 0.759259
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: 9
This union binding pocket(no: 1) in the query (biounit: 2x4t.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 PLM 0.02102 0.42279 5.81818
2 3KYQ DPV 0.003389 0.45536 6
3 3G9E RO7 0.005273 0.40675 8
4 3FUR Z12 0.01392 0.40022 8
5 4MGA 27L 0.01573 0.4335 11
6 1ODZ MAN BMA 0.03386 0.40402 12
7 1MAI I3P 0.02132 0.41138 17
8 5OCA 9QZ 0.000293 0.52874 28
9 5VRH OLB 0.009258 0.43589 32
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