Receptor
PDB id Resolution Class Description Source Keywords
4WWZ 1.8 Å NON-ENZYME: OTHER UNDA COMPLEXED WITH 2,3-DODECENOIC 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
3X1 A:302;
B:302;
Valid;
Valid;
none;
none;
submit data
198.302 C12 H22 O2 CCCCC...
SO4 A:305;
A:304;
B:307;
A:307;
B:308;
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...
OXY B:303;
Invalid;
none;
submit data
31.999 O2 O=O
PSL A:303;
B:304;
Invalid;
Invalid;
none;
none;
submit data
176.126 O7 S2 [O-]S...
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 1443 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3X1; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 3X1 1 1
2 9OD 0.605263 0.73913
3 OLA 0.564103 0.863636
4 ELA 0.564103 0.863636
5 NER 0.564103 0.863636
6 PAM 0.525 0.863636
7 VCA 0.525 0.863636
8 MYZ 0.463415 0.818182
9 OCD 0.457143 0.65
10 8YP 0.457143 0.65
11 UNA 0.457143 0.65
12 ODD 0.454545 0.826087
13 F15 0.444444 0.818182
14 PLM 0.444444 0.818182
15 STE 0.444444 0.818182
16 TDA 0.444444 0.818182
17 DAO 0.444444 0.818182
18 KNA 0.444444 0.818182
19 EW8 0.444444 0.818182
20 DKA 0.444444 0.818182
21 F23 0.444444 0.818182
22 MYR 0.444444 0.818182
23 X90 0.444444 0.818182
24 DCR 0.444444 0.818182
25 11A 0.444444 0.818182
26 EIC 0.434783 0.826087
27 OYA 0.428571 0.65
28 OCA 0.416667 0.818182
29 VA 0.413043 0.708333
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
APoc FAQ
Feedback