Receptor
PDB id Resolution Class Description Source Keywords
1VLB 1.28 Å EC: 1.2.3.1 STRUCTURE REFINEMENT OF THE ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS AT 1.28 A DESULFOVIBRIO GIGAS ALDEHYDE OXIDOREDUCTASE; DESULFOVIBRIO GIGAS; IRON-SULPHUR CLUSTER
Ref.: STRUCTURE REFINEMENT OF THE ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS (MOP) AT 1.28 A J.BIOL.INORG.CHEM. V. 6 791 2001
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...
IPA A:914;
A:915;
 Invalid;
Invalid;
 none;
none;
 submit data
60.095 C3 H8 O CC(C)...
MG A:917;
A:919;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PCD A:921;
 Valid;
 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 (2D)
Ligand no: 1; Ligand: PCD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PCD 1 1
2 CDP 0.517857 0.781609
3 HF4 0.517544 0.781609
4 CTP 0.517544 0.781609
5 C2G 0.512605 0.772727
6 MCN 0.496403 0.909091
7 C5G 0.488 0.784091
8 CDM 0.48 0.731183
9 7XL 0.475 0.764045
10 0RC 0.475 0.747253
11 CXY 0.472441 0.784091
12 C 0.464286 0.770115
13 CAR 0.464286 0.770115
14 C5P 0.464286 0.770115
15 CDC 0.460317 0.683673
16 A7R 0.448529 0.816092
17 2TM 0.446281 0.755556
18 1AA 0.444444 0.818182
19 2AA 0.434483 0.694444
20 CDP MG 0.428571 0.758621
21 91P 0.42069 0.855556
Similar Ligands (3D)
Ligand no: 1; Ligand: PCD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 PCD PEO 0.9993
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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