Receptor
PDB id Resolution Class Description Source Keywords
3SCM 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF AUTOREACTIVE-VALPHA14-VBETA6 NKT TCR IN WITH CD1D-ISOGLOBOTRIHEXOSYLCERAMIDE MUS MUSCULUS TERNARY COMPLEX IMMUNITY APC CELL SURFACE IMMUNE SYSTEM
Ref.: RECOGNITION OF BETA-LINKED SELF GLYCOLIPIDS MEDIATE NATURAL KILLER T CELL ANTIGEN RECEPTORS NAT.IMMUNOL. V. 12 827 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LGN A:307;
Valid;
none;
submit data
1164.59 C62 H117 N O18 CCCCC...
NAG A:303;
A:304;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:305;
Part of Protein;
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
3SCM 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF AUTOREACTIVE-VALPHA14-VBETA6 NKT TCR IN WITH CD1D-ISOGLOBOTRIHEXOSYLCERAMIDE MUS MUSCULUS TERNARY COMPLEX IMMUNITY APC CELL SURFACE IMMUNE SYSTEM
Ref.: RECOGNITION OF BETA-LINKED SELF GLYCOLIPIDS MEDIATE NATURAL KILLER T CELL ANTIGEN RECEPTORS NAT.IMMUNOL. V. 12 827 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
2 3SCM - LGN C62 H117 N O18 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: LGN; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 IGC 1 1
2 LGN 1 1
3 BGC 18C GAL 0.913979 1
4 03F 0.72449 0.964286
5 EIS 0.647619 0.753425
6 SLF 0.647619 0.753425
7 BGC 18C GAL SIA 0.634328 0.903226
8 LAT SPH OCA 0.633027 0.931035
9 CIS 0.62963 0.753425
10 BGC 18C GAL NGA SIA GAL 0.594595 0.903226
11 SIA GAL BGC 16C 0.583942 0.903226
12 0SG 0.580357 0.739726
13 JLS 0.544643 0.929825
14 GGD 0.533898 0.789474
15 DB6 0.525424 0.929825
16 LAT SPH DAO 0.522124 0.896552
17 LAT SPH OLA 0.522124 0.896552
18 GM3 0.514019 0.928571
19 F61 0.504587 0.912281
20 0SH 0.504587 0.912281
21 AGH 0.504587 0.912281
22 PBS 0.504587 0.912281
23 FEE 0.504587 0.912281
24 SFT 0.495798 0.753425
25 LMT 0.48 0.75
26 LMU 0.48 0.75
27 DMU 0.48 0.75
28 UMQ 0.48 0.75
29 GAL SPH EIC 0.475 0.896552
30 1PX 0.456311 0.636364
31 1PZ 0.456311 0.636364
32 ERA BGC GAL 0.442748 0.915254
33 C8P 0.440945 0.913793
34 C1Q 0.440945 0.913793
35 7LM 0.440945 0.913793
36 GAL SPH NER 0.440678 0.87931
37 1O2 0.435897 0.754386
38 C6Q 0.433071 0.913793
39 3TF 0.432203 0.754386
40 C8F 0.429688 0.854839
41 6UZ 0.424528 0.666667
42 16C 0.424242 0.732143
43 SPL 0.424242 0.732143
44 18C 0.424242 0.732143
45 MAN BMA NAG 0.420561 0.741379
46 GLA GAL NAG 0.420561 0.741379
47 1L2 0.419355 0.754386
48 GLA GAL GLC NBU 0.417476 0.696429
49 GLA EGA 0.408163 0.625
50 6CM 0.405941 0.732143
51 GAL NGA GLA BGC GAL 0.405172 0.741379
52 7LP 0.404412 0.868852
53 GLA GAL BGC 5VQ 0.401961 0.660714
54 GLC GAL NAG GAL 0.4 0.741379
55 LAT NAG GAL 0.4 0.741379
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SCM; Ligand: LGN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3scm.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 3TDC 0EU 6.06061
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