Receptor
PDB id Resolution Class Description Source Keywords
6JZU 2.18 Å EC: 1.2.1.80 THE CRYSTAL STRUCTURE OF ACYL-ACYL CARRIER PROTEIN (ACYL-ACP REDUCTASE (AAR) IN COMPLEX WITH ALDEHYDE DEFORMYLATING OXYG( ADO) SYNECHOCOCCUS ELONGATUS PCC 7942 REDUCTASE ALKANE ALDEHYDE OXYGENASE OXIDOREDUCTASE-LYASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYTIC MECHANISM AND PR DELIVERY OF CYANOBACTERIAL ACYL-ACYL CARRIER PROTEI REDUCTASE. NAT COMMUN V. 11 1525 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PL3 B:301;
Valid;
none;
Kd = 2.2 uM
242.441 C16 H34 O CCCCC...
FE2 B:302;
B:303;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
OCD A:500;
Invalid;
none;
submit data
268.478 C18 H36 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JZU 2.18 Å EC: 1.2.1.80 THE CRYSTAL STRUCTURE OF ACYL-ACYL CARRIER PROTEIN (ACYL-ACP REDUCTASE (AAR) IN COMPLEX WITH ALDEHYDE DEFORMYLATING OXYG( ADO) SYNECHOCOCCUS ELONGATUS PCC 7942 REDUCTASE ALKANE ALDEHYDE OXYGENASE OXIDOREDUCTASE-LYASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYTIC MECHANISM AND PR DELIVERY OF CYANOBACTERIAL ACYL-ACYL CARRIER PROTEI REDUCTASE. NAT COMMUN V. 11 1525 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6JZY - PL3 C16 H34 O CCCCCCCCCC....
2 6JZU Kd = 2.2 uM PL3 C16 H34 O CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6JZY - PL3 C16 H34 O CCCCCCCCCC....
2 6JZU Kd = 2.2 uM PL3 C16 H34 O CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6JZY - PL3 C16 H34 O CCCCCCCCCC....
2 6JZU Kd = 2.2 uM PL3 C16 H34 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 : 6JZU; Ligand: PL3; 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: 6jzu.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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