Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FEE A:286;
Valid;
none;
Kd = 6.843 nM
704.03 C39 H77 N O9 CCCCC...
NAG A:500;
A:501;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
PLM A:287;
Invalid;
none;
submit data
256.424 C16 H32 O2 CCCCC...
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 (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 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 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
7 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
8 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
9 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
10 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
11 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
12 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
13 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
14 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
15 3AU1 - BGC ERA GAL n/a n/a
16 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
17 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
18 3GML - PLM C16 H32 O2 CCCCCCCCCC....
19 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
20 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
21 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
22 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
23 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 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 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
7 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
8 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
9 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
10 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
11 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
12 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
13 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
14 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
15 3AU1 - BGC ERA GAL n/a n/a
16 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
17 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
18 3GML - PLM C16 H32 O2 CCCCCCCCCC....
19 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
20 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
21 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
22 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
23 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
24 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
9 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
10 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
11 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
12 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
13 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
14 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
15 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
16 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
17 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
18 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
19 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
20 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
21 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
22 3AU1 - BGC ERA GAL n/a n/a
23 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
24 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
25 3GML - PLM C16 H32 O2 CCCCCCCCCC....
26 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
27 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
28 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
29 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
30 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
31 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
32 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
33 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
34 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
35 5C9J - STE C18 H36 O2 CCCCCCCCCC....
36 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FEE; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 FEE 1 1
2 AGH 0.945205 1
3 PBS 0.945205 1
4 F61 0.945205 1
5 0SH 0.945205 1
6 JLS 0.841463 0.981481
7 DB6 0.775281 0.981481
8 GM3 0.772152 0.981132
9 C8P 0.75 0.928571
10 7LM 0.75 0.928571
11 C8F 0.75 0.866667
12 C1Q 0.75 0.928571
13 C6Q 0.73913 0.928571
14 JTG 0.688889 0.963636
15 ELS 0.683673 0.883333
16 JTD 0.681319 0.981481
17 FJM 0.650485 0.881356
18 EM4 0.650485 0.881356
19 7LP 0.640777 0.881356
20 03F 0.633333 0.945455
21 JTJ 0.632653 0.946429
22 JTM 0.626263 0.883333
23 JU1 0.62 0.898305
24 JU4 0.607843 0.868852
25 QUV 0.587156 0.791045
26 QUY 0.568627 0.883333
27 BGC 18C GAL 0.544554 0.912281
28 GSL 0.544444 0.892857
29 LGN 0.504587 0.912281
30 IGC 0.504587 0.912281
31 SLF 0.49505 0.712329
32 EIS 0.49505 0.712329
33 CIS 0.480769 0.712329
34 BOG 0.480519 0.754717
35 HSJ 0.480519 0.754717
36 BNG 0.480519 0.754717
37 GAL SPH NER 0.48 0.892857
38 B7G 0.467532 0.754717
39 KGM 0.467532 0.754717
40 DGD 0.455446 0.75
41 GLC HEX 0.454545 0.735849
42 JZR 0.454545 0.735849
43 BHG 0.454545 0.735849
44 1O2 0.445545 0.763636
45 LAT SPH DAO 0.442308 0.877193
46 LAT SPH OLA 0.442308 0.877193
47 3TF 0.441176 0.763636
48 GAL SPH EIC 0.435185 0.877193
49 XNS 0.430233 0.722222
50 DR4 0.430233 0.722222
51 AFO 0.423077 0.690909
52 0SG 0.422018 0.69863
53 CQX 0.418605 0.740741
54 DEG 0.415584 0.679245
55 T6D 0.413043 0.745455
56 1L2 0.412844 0.763636
57 LAT SPH OCA 0.405405 0.847458
58 SER MAN 0.402439 0.678571
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 81 residues
No: Leader PDB Ligand Sequence Similarity
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