Receptor
PDB id Resolution Class Description Source Keywords
2X4Q 1.9 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MHC CLASS I HLA-A2.1 BOUND TO A PHOTOCL PEPTIDE HOMO SAPIENS IMMUNE SYSTEM AMYLOID IMMUNOGLOBULIN DOMAIN IMMUNE RESPONVIRUS INTERACTION PHOTOCLEAVABLE PEPTIDE
Ref.: CLASS I MAJOR HISTOCOMPATIBILITY COMPLEXES LOADED B 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
GOL B:1100;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
MES B:1099;
D:1276;
E:1099;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
MSE ILE LEU GLY PRV VAL PHE PRQ VAL C:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
1197.26 n/a [Se](...
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: MSE ILE LEU GLY PRV VAL PHE PRQ VAL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MSE ILE LEU GLY PRV VAL PHE PRQ VAL 1 1
2 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.461039 0.608108
3 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.425 0.621622
4 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.403846 0.608108
Similar Ligands (3D)
Ligand no: 1; Ligand: MSE ILE LEU GLY PRV VAL PHE PRQ VAL; Similar ligands found: 1
No: Ligand Similarity coefficient
1 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.9700
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
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