Receptor
PDB id Resolution Class Description Source Keywords
4WX0 1.7 Å NON-ENZYME: OTHER UNDA COMPLEXED WITH BETA-HYDROXYDODECANOIC ACID PSEUDOMONAS PROTEGENS PF-5 NON-HEME IRON DEPENDENT DESATURASE/DECARBOXYLASE 1-UNDECENEBIOSYNTHESIS ALIPHATIC MEDIUM-CHAIN 1-ALKENE BIOSYNTHESISMETALLOENZYME OXIDOREDUCTASE
Ref.: MICROBIAL BIOSYNTHESIS OF MEDIUM-CHAIN 1-ALKENES BY NONHEME IRON OXIDASE. PROC.NATL.ACAD.SCI.USA V. 111 18237 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:305;
A:304;
B:307;
B:304;
A:307;
B:305;
A:306;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
FE A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
HXD B:302;
A:302;
 Valid;
Valid;
 none;
none;
 submit data
216.317 C12 H24 O3 CCCCC...
PER A:303;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
31.999 O2 [O-][...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WX0 1.7 Å NON-ENZYME: OTHER UNDA COMPLEXED WITH BETA-HYDROXYDODECANOIC ACID PSEUDOMONAS PROTEGENS PF-5 NON-HEME IRON DEPENDENT DESATURASE/DECARBOXYLASE 1-UNDECENEBIOSYNTHESIS ALIPHATIC MEDIUM-CHAIN 1-ALKENE BIOSYNTHESISMETALLOENZYME OXIDOREDUCTASE
Ref.: MICROBIAL BIOSYNTHESIS OF MEDIUM-CHAIN 1-ALKENES BY NONHEME IRON OXIDASE. PROC.NATL.ACAD.SCI.USA V. 111 18237 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
3 6P5Q - DAO C12 H24 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
3 6P5Q - DAO C12 H24 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HXD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 HXD 1 1
2 FTT 1 1
3 5UF 0.967742 1
4 DCR 0.459459 0.807692
5 DKA 0.459459 0.807692
6 F15 0.459459 0.807692
7 11A 0.459459 0.807692
8 DAO 0.459459 0.807692
9 KNA 0.459459 0.807692
10 X90 0.459459 0.807692
11 STE 0.459459 0.807692
12 EW8 0.459459 0.807692
13 MYR 0.459459 0.807692
14 F23 0.459459 0.807692
15 PLM 0.459459 0.807692
16 TDA 0.459459 0.807692
17 HOC 0.45 0.821429
18 OCA 0.432432 0.807692
19 B6X 0.416667 0.677419
20 SHV 0.405405 0.769231
21 RCL 0.4 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: HXD; Similar ligands found: 7
No: Ligand Similarity coefficient
1 3LA 0.9081
2 Y39 0.8945
3 XS6 0.8870
4 NRG 0.8754
5 FKS 0.8751
6 Q9C 0.8680
7 M12 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WX0; Ligand: HXD; 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: 4wx0.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4wx0.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4wx0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4wx0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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