Receptor
PDB id Resolution Class Description Source Keywords
6MIV 2.05 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE MCD1D/XXQ (JJ300)/INKTCR TERNARY CO MUS MUSCULUS, HOMO SAPIENS MHC-FOLD IG-FOLD GLYCOLIPID ANTIGEN PRESENTATION T CELL RIMMUNE SYSTEM
Ref.: 4"-O-ALKYLATED ALPHA-GALACTOSYLCERAMIDE ANALOGUES A INKT-CELL ANTIGENS: SYNTHETIC, BIOLOGICAL, AND STRU STUDIES. CHEMMEDCHEM V. 14 147 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:308;
C:302;
A:309;
D:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG NAG FUC F:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG E:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NA D:303;
C:301;
D:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
NAG A:301;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
JU1 A:307;
Valid;
none;
submit data
1004.55 C61 H113 N 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 222 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
Ligand no: 1; Ligand: JU1; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 JU1 1 1
2 JTM 0.846939 0.888889
3 JTJ 0.836735 0.949153
4 JU4 0.752381 0.875
5 JTD 0.696078 0.883333
6 JTG 0.686275 0.868852
7 PBS 0.653061 0.898305
8 AGH 0.653061 0.898305
9 0SH 0.653061 0.898305
10 F61 0.653061 0.898305
11 FEE 0.62 0.898305
12 C8P 0.60177 0.932203
13 C1Q 0.60177 0.932203
14 7LM 0.60177 0.932203
15 C8F 0.60177 0.873016
16 JLS 0.598131 0.883333
17 C6Q 0.59292 0.932203
18 DB6 0.561404 0.883333
19 GM3 0.553398 0.881356
20 ELS 0.528926 0.888889
21 QUY 0.525424 0.888889
22 FJM 0.507937 0.887097
23 EM4 0.507937 0.887097
24 QUV 0.507812 0.8
25 7LP 0.5 0.887097
26 GSL 0.458716 0.836066
27 BGC 18C GAL 0.430894 0.885246
28 03F 0.42735 0.883333
29 LGN 0.40458 0.885246
30 IGC 0.40458 0.885246
31 EIS 0.401639 0.701299
32 SLF 0.401639 0.701299
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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