Receptor
PDB id Resolution Class Description Source Keywords
3RUG 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF VALPHA10-VBETA8.1 NKT TCR IN COMPLEX WI ALPHAGLUCOSYLCERAMIDE (C20:2) MUS MUSCULUS MOUSE CD1D MOUSE NKT IMMUNE SYSTEM
Ref.: A SEMI-INVARIANT V(ALPHA)10(+) T CELL ANTIGEN RECEP DEFINES A POPULATION OF NATURAL KILLER T CELLS WITH GLYCOLIPID ANTIGEN-RECOGNITION PROPERTIES NAT.IMMUNOL. V. 12 616 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DB6 A:303;
C:303;
Valid;
Valid;
none;
none;
Kd = 4.4 uM
770.131 C44 H83 N O9 CCCCC...
NAG A:304;
A:307;
C:304;
C:307;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:305;
C:305;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RUG 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF VALPHA10-VBETA8.1 NKT TCR IN COMPLEX WI ALPHAGLUCOSYLCERAMIDE (C20:2) MUS MUSCULUS MOUSE CD1D MOUSE NKT IMMUNE SYSTEM
Ref.: A SEMI-INVARIANT V(ALPHA)10(+) T CELL ANTIGEN RECEP DEFINES A POPULATION OF NATURAL KILLER T CELLS WITH GLYCOLIPID ANTIGEN-RECOGNITION PROPERTIES NAT.IMMUNOL. V. 12 616 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 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 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 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 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DB6; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 DB6 1 1
2 JLS 0.897727 1
3 PBS 0.816092 0.981481
4 0SH 0.816092 0.981481
5 AGH 0.816092 0.981481
6 F61 0.816092 0.981481
7 FEE 0.775281 0.981481
8 GM3 0.677419 0.962963
9 C1Q 0.669811 0.912281
10 C8P 0.669811 0.912281
11 7LM 0.669811 0.912281
12 C8F 0.669811 0.852459
13 03F 0.663265 0.963636
14 C6Q 0.660377 0.912281
15 GAL SPH EIC 0.583333 0.894737
16 7LP 0.567797 0.866667
17 1L2 0.559633 0.781818
18 BGC 18C GAL 0.54955 0.929825
19 GAL SPH NER 0.54717 0.910714
20 QUV 0.536585 0.779412
21 LGN 0.525424 0.929825
22 IGC 0.525424 0.929825
23 CIS 0.517857 0.726027
24 QUY 0.517241 0.868852
25 EIS 0.504505 0.726027
26 SLF 0.504505 0.726027
27 GSL 0.490385 0.877193
28 1O2 0.486239 0.781818
29 3TF 0.481818 0.781818
30 0SG 0.436975 0.712329
31 GGD 0.422764 0.754386
32 LAT SPH OCA 0.421488 0.864407
33 SFT 0.421488 0.726027
34 LAT SPH DAO 0.40678 0.862069
35 LAT SPH OLA 0.40678 0.862069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RUG; Ligand: DB6; 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: 3rug.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RUG; Ligand: DB6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rug.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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