Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3XU A:301;
Valid;
none;
submit data
814.233 C47 H94 N2 O6 P CCCCC...
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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 208 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 62 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 (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: 3XU; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 3XU 1 1
2 1PX 0.666667 0.822581
3 1PZ 0.666667 0.822581
4 SPU 0.590361 0.903226
5 42H 0.579545 0.857143
6 PCW 0.537634 0.825397
7 SPL 0.5125 0.619048
8 18C 0.5125 0.619048
9 16C 0.5125 0.619048
10 1PW 0.511905 0.806452
11 6CM 0.487805 0.619048
12 CIS 0.485714 0.621951
13 PSC 0.485149 0.825397
14 LPC 0.477273 0.84127
15 LP3 0.477273 0.84127
16 LAP 0.477273 0.84127
17 OPC 0.46 0.8125
18 EIS 0.457143 0.621951
19 SLF 0.457143 0.621951
20 HGP 0.44086 0.809524
21 6PL 0.44086 0.809524
22 LIO 0.44086 0.809524
23 PLD 0.44086 0.809524
24 HGX 0.44086 0.809524
25 PC7 0.44086 0.809524
26 0SG 0.440367 0.62963
27 L9Q 0.428571 0.738462
28 LOP 0.428571 0.738462
29 6OU 0.428571 0.738462
30 L9R 0.425743 0.761905
31 POV 0.425743 0.761905
32 LPE 0.420455 0.822581
33 ZPE 0.42 0.738462
34 DHG 0.413043 0.761905
35 2ED 0.409639 0.603175
36 XP5 0.404255 0.809524
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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