Receptor
PDB id Resolution Class Description Source Keywords
4X6E 2.1 Å NON-ENZYME: IMMUNE CD1A BINARY COMPLEX WITH LYSOPHOSPHATIDYLCHOLINE HOMO SAPIENS CD1A IMMUNE COMPLEX LIPID ANTIGEN TCR IMMUNE SYSTEM
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
MLT A:301;
 Invalid;
 none;
 submit data
134.087 C4 H6 O5 C([C@...
42H A:302;
 Valid;
 none;
 submit data
522.675 C26 H53 N O7 P 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 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....
4 6NUX - FOF C15 H26 O CC(=CCC/C(....
70% Homology Family (4)
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....
4 6NUX - FOF C15 H26 O CC(=CCC/C(....
50% Homology Family (37)
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 6NUX - FOF C15 H26 O CC(=CCC/C(....
35 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
36 5C9J - STE C18 H36 O2 CCCCCCCCCC....
37 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 42H; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 42H 1 1
2 LP3 0.863636 0.982143
3 K6G 0.863636 0.982143
4 LPC 0.863636 0.982143
5 LAP 0.863636 0.982143
6 PCW 0.721519 0.964286
7 S12 0.701299 0.766667
8 LPX 0.690141 0.79661
9 NKP 0.690141 0.736842
10 PSC 0.643678 0.964286
11 6PL 0.607595 0.946429
12 PLD 0.607595 0.946429
13 HGX 0.607595 0.946429
14 LIO 0.607595 0.946429
15 HGP 0.607595 0.946429
16 PC7 0.607595 0.946429
17 PX4 0.607595 0.946429
18 OPC 0.597701 0.947368
19 6OU 0.583333 0.830508
20 LOP 0.583333 0.830508
21 L9Q 0.583333 0.830508
22 3XU 0.579545 0.857143
23 RXY 0.576471 0.830508
24 D3D 0.576471 0.741379
25 PGW 0.576471 0.741379
26 LBN 0.574713 0.892857
27 L9R 0.574713 0.892857
28 POV 0.574713 0.892857
29 PGV 0.569767 0.741379
30 ZPE 0.569767 0.830508
31 DR9 0.569767 0.741379
32 NKO 0.56338 0.719298
33 NKN 0.56338 0.719298
34 P6L 0.563218 0.741379
35 XP5 0.5625 0.946429
36 OZ2 0.556818 0.741379
37 SPU 0.54321 0.852459
38 PCK 0.533333 0.898305
39 LPE 0.532468 0.928571
40 D21 0.52439 0.736842
41 CD4 0.518519 0.75
42 HXG 0.518519 0.946429
43 GP7 0.516129 0.830508
44 CN5 0.512195 0.767857
45 P50 0.505495 0.79661
46 DLP 0.494737 0.892857
47 PEK 0.494624 0.830508
48 P3A 0.494624 0.741379
49 PGM 0.493671 0.706897
50 B7N 0.483871 0.666667
51 CN6 0.482759 0.75
52 8PE 0.47619 0.813559
53 PTY 0.47619 0.813559
54 PEV 0.47619 0.813559
55 PEH 0.47619 0.813559
56 PEF 0.47619 0.813559
57 3PE 0.47619 0.813559
58 CN3 0.47191 0.75
59 PCF 0.471264 0.875
60 PC1 0.471264 0.875
61 MC3 0.471264 0.875
62 9PE 0.470588 0.813559
63 PGT 0.470588 0.724138
64 LHG 0.470588 0.724138
65 PEE 0.453488 0.830508
66 EPH 0.45098 0.830508
67 PIE 0.447917 0.650794
68 FO4 0.447917 0.857143
69 PQJ 0.444444 0.839286
70 P5S 0.426966 0.766667
71 PX2 0.426829 0.732143
72 PX8 0.426829 0.732143
73 CDL 0.425287 0.714286
74 CH5 0.422535 0.810345
75 PGK 0.416667 0.688525
76 8SP 0.41573 0.766667
77 PA8 0.414634 0.732143
78 3PH 0.414634 0.719298
79 7PH 0.414634 0.719298
80 F57 0.414634 0.719298
81 6PH 0.414634 0.719298
82 LPP 0.414634 0.719298
83 7P9 0.409639 0.719298
84 T7X 0.407767 0.666667
85 DGG 0.40404 0.688525
86 3PC 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: 42H; Similar ligands found: 0
No: Ligand Similarity coefficient
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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