Receptor
PDB id Resolution Class Description Source Keywords
2E3O 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C16- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16C A:600;
Valid;
none;
submit data
537.901 C34 H67 N O3 CCCCC...
DMS A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E3N 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C6- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16C; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 18C 1 1
2 SPL 1 1
3 16C 1 1
4 6CM 0.94 1
5 2ED 0.735849 0.97561
6 1PX 0.666667 0.722222
7 1PZ 0.666667 0.722222
8 1PW 0.522388 0.703704
9 3XU 0.5125 0.619048
10 FO4 0.5125 0.619048
11 03F 0.512195 0.759259
12 SPH 0.491228 0.785714
13 SQS 0.491228 0.785714
14 BGC 18C GAL 0.461538 0.732143
15 1K4 0.435484 0.8
16 IGC 0.424242 0.732143
17 LGN 0.424242 0.732143
18 S1P 0.41791 0.611111
19 OLB 0.41791 0.608696
20 OLC 0.41791 0.608696
21 A9M 0.403509 0.790698
22 16H 0.402778 0.844444
23 H15 0.402778 0.844444
24 H13 0.402778 0.844444
25 14H 0.402778 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: 16C; 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 : 2E3N; Ligand: 6CM; 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: 2e3n.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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