Receptor
PDB id Resolution Class Description Source Keywords
3FG4 2.31 Å EC: 1.13.11.40 CRYSTAL STRUCTURE OF DELTA413-417:GS I805A LOX PLEXAURA HOMOMALLA LIPOXYGENASE ARICHIDONIC METABOLISM DIOXYGENASE FATTY ACIBIOSYNTHESIS HEME IRON LIPID SYNTHESIS LYASE MEMBRANEBINDING MULTIFUNCTIONAL ENZYME OXIDOREDUCTASE OXYLIPIN BIOSYNTHESIS
Ref.: THE 1.85 A STRUCTURE OF AN 8R-LIPOXYGENASE SUGGESTS GENERAL MODEL FOR LIPOXYGENASE PRODUCT SPECIFICITY. BIOCHEMISTRY V. 48 7906 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACD A:2001;
B:2001;
C:2001;
D:2001;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
304.467 C20 H32 O2 CCCCC...
ACY A:2201;
A:2202;
A:2203;
A:2204;
A:2205;
A:2206;
A:2207;
B:2201;
B:2202;
B:2203;
B:2204;
C:2201;
C:2202;
C:2203;
C:2204;
C:2205;
C:2206;
D:2201;
D:2202;
D:2203;
D:2204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
CA A:1067;
A:1501;
A:1502;
B:1501;
C:1067;
C:1501;
C:1502;
D:1501;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL A:2401;
B:2401;
C:2401;
D:2401;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
FE2 A:1500;
B:1500;
C:1500;
D:1500;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
55.845 Fe [Fe+2...
GOL A:1068;
A:2301;
A:2302;
A:2303;
A:2304;
A:2305;
A:2306;
A:2307;
B:2301;
B:2303;
B:2304;
C:2301;
C:2302;
C:2304;
C:2305;
C:2306;
D:1067;
D:2303;
D:2304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QWT 2 Å EC: 1.13.11.40 ANAEROBIC CRYSTAL STRUCTURE OF DELTA413-417:GS LOX IN COMPLE ARACHIDONATE PLEXAURA HOMOMALLA IRON BINDING MEMBRANE-ASSOCIATED OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A LIPOXYGENASE IN COMPLEX WITH SUBSTRATE: THE ARACHIDONIC ACID-BINDING SITE OF 8R-LIPOXYGENASE. J.BIOL.CHEM. V. 289 31905 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
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 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
3 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
4 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
5 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
6 3V99 - ACD C20 H32 O2 CCCCCC=C/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ACD 1 1
2 EPA 0.725 0.869565
3 EIC 0.714286 1
4 LM8 0.68 0.958333
5 OCR 0.584906 0.884615
6 LNL 0.574468 0.913043
7 1AG 0.54717 0.647059
8 EAH 0.491525 0.884615
9 ELA 0.488889 0.956522
10 VCA 0.488889 0.956522
11 NER 0.488889 0.956522
12 PAM 0.488889 0.956522
13 OLA 0.488889 0.956522
14 HXA 0.466667 0.782609
15 MYZ 0.466667 0.913043
16 DJ3 0.460317 0.741935
17 ODD 0.458333 1
18 PTG 0.411765 0.69697
19 6NA 0.410256 0.826087
20 LEA 0.405405 0.73913
21 SHV 0.4 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: ACD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 STE 0.8862
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QWT; Ligand: ACD; 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: 4qwt.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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