Receptor
PDB id Resolution Class Description Source Keywords
3FAH 1.72 Å EC: 1.2.3.1 GLYCEROL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESU GIGAS DESULFOVIBRIO GIGAS MO-GLYCEROL ADDUCT FAD FLAVOPROTEIN IRON IRON-SULFUR MEBINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT AL OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NE SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 131 7990 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:916;
A:918;
A:920;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FES A:908;
A:909;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL A:910;
A:911;
A:912;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 26.8 mM
92.094 C3 H8 O3 C(C(C...
MG A:915;
A:917;
A:919;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PCD A:921;
Invalid;
none;
submit data
844.471 C19 H26 Mo N8 O16 P2 S2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FC4 1.79 Å EC: 1.2.3.1 ETHYLENE GLYCOL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS MO-ETHYLENE GLYCOL ADDUCT 2FE-2S FAD FLAVOPROTEIN IRON IRON-SULFUR METAL-BINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NEED A SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR A DIRECT MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 13
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GOL; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 GOL 1 1
2 SGM 0.538462 0.85
3 PGR 0.5 0.666667
4 MRY 0.5 0.863636
5 DTL 0.5 0.863636
6 PGO 0.5 0.666667
7 03W 0.461538 0.818182
8 SGL 0.4375 0.703704
9 RB0 0.4 0.863636
10 SOR 0.4 0.904762
11 MTL 0.4 0.904762
12 XYL 0.4 0.863636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FC4; Ligand: EDO; 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: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3fc4.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3fc4.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3fc4.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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