Receptor
PDB id Resolution Class Description Source Keywords
4RC7 2.2 Å EC: 4.1.99.5 CRYSTAL STRUCTURE OF CYANOBACTERIAL ALDEHYDE-DEFORMYLATING O F86YF87Y MUTANT SYNECHOCOCCUS ELONGATUS PCC 7942 OXYGENASE LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM OF ALDEHYDE-DEFORMYLATING OXYGENASES PROTEIN CELL 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PL3 B:1001;
A:1001;
Valid;
Valid;
none;
none;
submit data
242.441 C16 H34 O CCCCC...
FE2 A:1003;
B:1002;
A:1002;
B:1003;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RC8 1.71 Å EC: 4.1.99.5 CRYSTAL STRUCTURE OF CYANOBACTERIAL ALDEHYDE-DEFORMYLATING O BOUND WITH FATTY ACID SYNECHOCOCCUS ELONGATUS PCC 7942 OXYGENASE LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM OF ALDEHYDE-DEFORMYLATING OXYGENASES PROTEIN CELL 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
2 4QUW - PL3 C16 H34 O CCCCCCCCCC....
3 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
4 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5K53 - STE C18 H36 O2 CCCCCCCCCC....
2 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 5K53 - STE C18 H36 O2 CCCCCCCCCC....
10 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
11 4QUW - PL3 C16 H34 O CCCCCCCCCC....
12 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
13 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
14 5K52 - OCD C18 H36 O CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PL3; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 DE1 1 1
2 O8N 1 1
3 OC9 1 1
4 1DO 1 1
5 PL3 1 1
6 F09 1 1
7 HE4 0.944444 1
8 HE2 0.789474 0.952381
9 PE9 0.631579 0.904762
10 ODI 0.611111 0.666667
11 HEZ 0.555556 0.666667
12 1BO 0.526316 0.761905
13 B8M 0.5 0.913043
14 9JE 0.473684 0.625
15 BOM 0.441176 0.826087
16 BDD 0.44 0.666667
17 JAO 0.419355 0.863636
18 EW8 0.413793 0.75
19 DAO 0.413793 0.75
20 KNA 0.413793 0.75
21 MYR 0.413793 0.75
22 DCR 0.413793 0.75
23 12H 0.413793 0.615385
24 F23 0.413793 0.75
25 TDA 0.413793 0.75
26 X90 0.413793 0.75
27 STE 0.413793 0.75
28 DKA 0.413793 0.75
29 F15 0.413793 0.75
30 11A 0.413793 0.75
31 PLM 0.413793 0.75
32 C10 0.4 0.714286
33 CE9 0.4 0.714286
34 N8E 0.4 0.714286
35 BHL BHL 0.4 0.666667
36 CE1 0.4 0.714286
37 BHL 0.4 0.666667
38 C8E 0.4 0.714286
39 1EX 0.4 0.782609
40 32M 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: PL3; Similar ligands found: 3
No: Ligand Similarity coefficient
1 SP5 0.8987
2 OCD 0.8938
3 SSV 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RC8; Ligand: STE; 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: 4rc8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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