Receptor
PDB id Resolution Class Description Source Keywords
1ONQ 2.15 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF CD1A IN COMPLEX WITH A SULFATIDE HOMO SAPIENS PROTEIN-GLYCOLIPID COMPLEX BETA SHEET PLATFORM IMMUNE SYS
Ref.: CRYSTAL STRUCTURE OF CD1A IN COMPLEX WITH A SULFATI ANTIGEN AT A RESOLUTION OF 2.15 A. NAT.IMMUNOL. V. 4 808 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUC A:531;
C:532;
Invalid;
Invalid;
none;
none;
submit data
164.156 C6 H12 O5 C[C@H...
NAG C:511;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC F:1;
Part of Protein;
none;
submit data
367.351 n/a O=C(N...
NAG NAG G:1;
H:1;
E:1;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
408.404 n/a O=C(N...
SLF A:601;
C:602;
Valid;
Valid;
none;
none;
submit data
808.158 C42 H81 N O11 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6F 1.91 Å NON-ENZYME: IMMUNE CD1A BINARY COMPLEX WITH SPHINGOMYELIN HOMO SAPIENS CD1A IMMUNE COMPLEX LIPID ANTIGEN TCR
Ref.: ALPHA BETA T CELL ANTIGEN RECEPTOR RECOGNITION OF C PRESENTING SELF LIPID LIGANDS. NAT.IMMUNOL. V. 16 258 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
2 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
3 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
2 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
3 4X6F - 3XU C47 H94 N2 O6 P 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: SLF; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 SLF 1 1
2 EIS 1 1
3 CIS 0.963855 1
4 0SG 0.822222 0.986111
5 SFT 0.755319 1
6 03F 0.733333 0.75
7 BGC 18C GAL 0.65 0.753425
8 IGC 0.647619 0.753425
9 LGN 0.647619 0.753425
10 JLS 0.538462 0.726027
11 1PX 0.522222 0.675676
12 1PZ 0.522222 0.675676
13 GM3 0.50505 0.722222
14 DB6 0.504505 0.726027
15 BGC 18C GAL SIA 0.50365 0.74026
16 PBS 0.49505 0.712329
17 AGH 0.49505 0.712329
18 FEE 0.49505 0.712329
19 0SH 0.49505 0.712329
20 F61 0.49505 0.712329
21 FO4 0.457143 0.621951
22 SIA GAL BGC 16C 0.457143 0.74026
23 3XU 0.457143 0.621951
24 BGC 18C GAL NGA SIA GAL 0.43871 0.74026
25 JTG 0.4375 0.716216
26 C8F 0.428571 0.658228
27 C8P 0.428571 0.693333
28 7LM 0.428571 0.693333
29 C1Q 0.428571 0.693333
30 ELS 0.42623 0.692308
31 GAL SPH EIC 0.426087 0.702703
32 JTD 0.421053 0.702703
33 C6Q 0.420168 0.693333
34 GGD 0.411765 0.616438
35 1PW 0.410526 0.662162
36 LAT SPH OCA 0.410256 0.706667
37 JTJ 0.408333 0.706667
38 JTM 0.404959 0.670886
39 GAL SPH NER 0.401786 0.689189
40 JU1 0.401639 0.701299
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6F; Ligand: 3XU; 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: 4x6f.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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