Receptor
PDB id Resolution Class Description Source Keywords
3QUY 2.25 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-BNNH-GSL-1'-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL D:241;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:286;
A:287;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC E:1;
 Part of Protein;
 none;
 submit data
n/a n/a
QUY A:291;
 Valid;
 none;
 Kd = 187 nM
961.444 C57 H104 N2 O9 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QUZ 2.3 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-NU-ALPHA-GALCER-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6CXE - EM4 C52 H94 N2 O10 CCCCCCCCCC....
2 6CXF - ELS C51 H92 N2 O10 CCCCCCCCCC....
3 6CX9 - EM4 C52 H94 N2 O10 CCCCCCCCCC....
4 6MJI - JTD C54 H105 N O9 CCCCCCCCCC....
5 6CW9 - 7LM C36 H63 N O9 CCCCCCCC(=....
6 6MJ4 - JTG C53 H103 N O9 CCCCCCCCCC....
7 6MIV - JU1 C61 H113 N O9 CCCCCCCCCC....
8 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
9 6MJA - JTJ C58 H107 N O9 CCCCCCCCCC....
10 6MJ6 - JTM C57 H104 Cl N O9 CCCCCCCCCC....
11 6CX5 - FJM C36 H62 N2 O10 CCCCCCCC(=....
12 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
13 6MJJ - JU4 C57 H103 Cl2 N O9 CCCCCCCCCC....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
3 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
4 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
5 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
6 6CXE - EM4 C52 H94 N2 O10 CCCCCCCCCC....
7 6CXF - ELS C51 H92 N2 O10 CCCCCCCCCC....
8 6CX9 - EM4 C52 H94 N2 O10 CCCCCCCCCC....
9 6MJI - JTD C54 H105 N O9 CCCCCCCCCC....
10 6CW9 - 7LM C36 H63 N O9 CCCCCCCC(=....
11 6MJ4 - JTG C53 H103 N O9 CCCCCCCCCC....
12 6MIV - JU1 C61 H113 N O9 CCCCCCCCCC....
13 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
14 6MJA - JTJ C58 H107 N O9 CCCCCCCCCC....
15 6MJ6 - JTM C57 H104 Cl N O9 CCCCCCCCCC....
16 6CX5 - FJM C36 H62 N2 O10 CCCCCCCC(=....
17 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
18 6MJJ - JU4 C57 H103 Cl2 N O9 CCCCCCCCCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 6CUG - CUY C42 H84 O2 CCCCCCCCCC....
3 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
4 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
5 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
6 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
7 6CXE - EM4 C52 H94 N2 O10 CCCCCCCCCC....
8 6CXF - ELS C51 H92 N2 O10 CCCCCCCCCC....
9 6CX9 - EM4 C52 H94 N2 O10 CCCCCCCCCC....
10 6MJI - JTD C54 H105 N O9 CCCCCCCCCC....
11 6CW9 - 7LM C36 H63 N O9 CCCCCCCC(=....
12 6MJ4 - JTG C53 H103 N O9 CCCCCCCCCC....
13 6MIV - JU1 C61 H113 N O9 CCCCCCCCCC....
14 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
15 6MJA - JTJ C58 H107 N O9 CCCCCCCCCC....
16 6MJ6 - JTM C57 H104 Cl N O9 CCCCCCCCCC....
17 6CX5 - FJM C36 H62 N2 O10 CCCCCCCC(=....
18 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
19 6MJJ - JU4 C57 H103 Cl2 N O9 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QUY; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 QUY 1 1
2 C1Q 0.642202 0.916667
3 C8P 0.642202 0.916667
4 7LM 0.642202 0.916667
5 C6Q 0.633027 0.916667
6 F61 0.6 0.883333
7 AGH 0.6 0.883333
8 0SH 0.6 0.883333
9 PBS 0.6 0.883333
10 EM4 0.579832 0.966667
11 FJM 0.579832 0.966667
12 7LP 0.571429 0.966667
13 GSL 0.57 0.883333
14 FEE 0.568627 0.883333
15 C8F 0.556522 0.859375
16 JLS 0.550459 0.868852
17 JTJ 0.534483 0.933333
18 JTM 0.529915 0.875
19 QUV 0.528 0.867647
20 JU1 0.525424 0.888889
21 JTG 0.517857 0.854839
22 DB6 0.517241 0.868852
23 JU4 0.516667 0.861538
24 JTD 0.513274 0.868852
25 GM3 0.504762 0.866667
26 ELS 0.5 0.935484
Similar Ligands (3D)
Ligand no: 1; Ligand: QUY; 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 : 3QUZ; Ligand: QUV; 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: 3quz.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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