Receptor
PDB id Resolution Class Description Source Keywords
4KVR 1.88 Å EC: 4.1.99.5 CRYSTAL STRUCTURE OF PROCHLOROCOCCUS MARINUS ALDEHYDE-DEFORM OXYGENASE (MUTANT V41Y) PROCHLOROCOCCUS MARINUS PROPANE PRODUCTION ALDEHYDE-DEFORMYLATING OXYGENASE OXIDOR
Ref.: PRODUCTION OF PROPANE AND OTHER SHORT-CHAIN ALKANES STRUCTURE-BASED ENGINEERING OF LIGAND SPECIFICITY I ALDEHYDE-DEFORMYLATING OXYGENASE. CHEMBIOCHEM V. 14 1204 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:303;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
6NA A:301;
Valid;
none;
submit data
116.158 C6 H12 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PGK 2.17 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. V. 9 2584 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
70% Homology Family (13)
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 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
10 4QUW - PL3 C16 H34 O CCCCCCCCCC....
11 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
12 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
13 5K52 - OCD C18 H36 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
Ligand no: 1; Ligand: 6NA; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 6NA 1 1
2 SHV 0.782609 0.95
3 OCA 0.75 0.904762
4 STE 0.72 0.904762
5 11A 0.72 0.904762
6 KNA 0.72 0.904762
7 DCR 0.72 0.904762
8 TDA 0.72 0.904762
9 DKA 0.72 0.904762
10 F23 0.72 0.904762
11 DAO 0.72 0.904762
12 PLM 0.72 0.904762
13 MYR 0.72 0.904762
14 F15 0.72 0.904762
15 LEA 0.681818 0.894737
16 0L1 0.619048 0.608696
17 KTC 0.580645 0.791667
18 BUA 0.545455 0.736842
19 ELA 0.529412 0.863636
20 OLA 0.529412 0.863636
21 PAM 0.529412 0.863636
22 NER 0.529412 0.863636
23 VCA 0.529412 0.863636
24 MYZ 0.5 0.818182
25 ODD 0.486486 0.826087
26 EIC 0.461538 0.826087
27 EOD 0.461538 0.633333
28 M12 0.454545 0.782609
29 3LA 0.428571 0.72
30 ACD 0.410256 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PGK; Ligand: Y69; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 4pgk.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FS0 5JC 0.04163 0.40821 2.36967
2 1WS1 BB2 0.01073 0.42401 2.86885
3 2NPA MMB 0.01759 0.40151 3.27869
4 5DCH 1YO 0.007734 0.45575 4.16667
5 1G27 BB1 0.008948 0.421 4.16667
6 4DK7 0KS 0.005808 0.42978 4.91803
7 1TV5 N8E 0.0002167 0.55117 5.32787
8 5LX9 OLB 0.01104 0.42702 5.7377
9 3PF7 MLA 0.0002547 0.44283 6.55738
10 1XVB BHL 0.00005505 0.44959 7.37705
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