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 J:1;
I:1;
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 222 families.
1 3RUG Kd = 4.4 uM DB6 C44 H83 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: DB6; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 DB6 1 1
2 JLS 0.897727 1
3 AGH 0.816092 0.981481
4 PBS 0.816092 0.981481
5 F61 0.816092 0.981481
6 0SH 0.816092 0.981481
7 FEE 0.775281 0.981481
8 GM3 0.677419 0.962963
9 C8P 0.669811 0.912281
10 7LM 0.669811 0.912281
11 C8F 0.669811 0.852459
12 C1Q 0.669811 0.912281
13 03F 0.663265 0.963636
14 C6Q 0.660377 0.912281
15 JTG 0.631068 0.981818
16 JTD 0.609524 0.963636
17 ELS 0.60177 0.868852
18 GAL SPH EIC 0.583333 0.894737
19 FJM 0.576271 0.866667
20 EM4 0.576271 0.866667
21 JTJ 0.571429 0.929825
22 7LP 0.567797 0.866667
23 JTM 0.566372 0.868852
24 JU1 0.561404 0.883333
25 1L2 0.559633 0.781818
26 JU4 0.551724 0.854839
27 BGC 18C GAL 0.54955 0.929825
28 GAL SPH NER 0.54717 0.910714
29 QUV 0.536585 0.779412
30 LGN 0.525424 0.929825
31 IGC 0.525424 0.929825
32 CIS 0.517857 0.726027
33 QUY 0.517241 0.868852
34 SLF 0.504505 0.726027
35 EIS 0.504505 0.726027
36 GSL 0.490385 0.877193
37 1O2 0.486239 0.781818
38 3TF 0.481818 0.781818
39 0SG 0.436975 0.712329
40 GGD 0.422764 0.754386
41 LAT SPH OCA 0.421488 0.864407
42 SFT 0.421488 0.726027
43 LAT SPH DAO 0.40678 0.862069
44 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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