Receptor
PDB id Resolution Class Description Source Keywords
3AU1 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MOUSE CD1D IN COMPLEX WITH GANGLIOSIDE MUS MUSCULUS IMMUNOGLOBULIN FOLD ANTIGEN PRESENTING MOLECULE T-CELL RECCELL SURFACE PROTEIN WITH A SINGLE TRANSMEMBRANE DOMAIN IMSYSTEM
Ref.: A MOLECULAR BASIS FOR NKT CELL RECOGNITION OF CD1D-SELF-ANTIGEN IMMUNITY V. 34 315 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ERA BGC GAL A:315;
Valid;
none;
submit data
896.213 n/a O=C(N...
NAG A:303;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC GLC MAN BMA A:309;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG GLC MAN MAN A:304;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G08 1.6 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE ALPHA-GALACTOSYLCERAMIDE ANALOG OCH COMPLEX WITH MOUSE CD1D MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS CELL MEMBRANE GLYCOPROTEIN IMMUNE RESPONSE IMMUNOGLOBULIN DOMAIN INNATIMMUNITY LYSOSOME MEMBRANE TRANSMEMBRANE MHC I SECRETESYSTEM
Ref.: MECHANISMS FOR GLYCOLIPID ANTIGEN-DRIVEN CYTOKINE POLARIZATION BY VALPHA14I NKT CELLS. J.IMMUNOL. V. 184 141 2010
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
2 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
3 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
4 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
5 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
6 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
7 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
8 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
9 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
10 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
11 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
12 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
13 3AU1 - ERA BGC GAL n/a n/a
14 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
15 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
16 3GML - PLM C16 H32 O2 CCCCCCCCCC....
17 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
18 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
19 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
20 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
21 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
2 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
3 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
4 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
5 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
6 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
7 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
8 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
9 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
10 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
11 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
12 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
13 3AU1 - ERA BGC GAL n/a n/a
14 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
15 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
16 3GML - PLM C16 H32 O2 CCCCCCCCCC....
17 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
18 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
19 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
20 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
21 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
22 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
4 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
5 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
6 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
7 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
8 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
9 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
10 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
11 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
12 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
13 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
14 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
15 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
16 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
17 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
18 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
19 3AU1 - ERA BGC GAL n/a n/a
20 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
21 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
22 3GML - PLM C16 H32 O2 CCCCCCCCCC....
23 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
24 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
25 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
26 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
27 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
28 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
29 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
30 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
31 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
32 5C9J - STE C18 H36 O2 CCCCCCCCCC....
33 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ERA BGC GAL; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 ERA BGC GAL 1 1
2 BGC 18C GAL 0.471545 0.915254
3 LAT SPH OCA 0.471545 0.948276
4 DMU 0.451923 0.736842
5 UMQ 0.451923 0.736842
6 LMU 0.451923 0.736842
7 LMT 0.451923 0.736842
8 LGN 0.442748 0.915254
9 IGC 0.442748 0.915254
10 GGD 0.426357 0.775862
11 GLA EGA 0.424242 0.614035
12 LAT SPH DAO 0.41129 0.913793
13 LAT SPH OLA 0.41129 0.913793
14 10M 0.409091 0.7
15 GLA GAL GLC NBU 0.40566 0.684211
16 1O2 0.401639 0.741379
17 6UZ 0.4 0.655172
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G08; Ligand: FEE; 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: 3g08.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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