Receptor
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
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-]
EDO A:910;
A:911;
A:912;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 1.9 mM
62.068 C2 H6 O2 C(CO)...
FES A:908;
A:909;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
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 (2D)
Ligand no: 1; Ligand: EDO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 EDO 1 1
2 PDO 0.5 0.684211
3 BRJ 0.444444 0.647059
4 BME 0.444444 0.8125
5 BU1 0.444444 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: EDO; Similar ligands found: 98
No: Ligand Similarity coefficient
1 NOE 1.0000
2 GLY 1.0000
3 OSM 1.0000
4 AXO 0.9894
5 DCE 0.9870
6 QPT 0.9701
7 13D 0.9660
8 3BR 0.9650
9 9A4 0.9562
10 CRD 0.9540
11 PXO 0.9530
12 HP4 0.9528
13 PPI 0.9524
14 FAH 0.9514
15 GOA 0.9510
16 GLV 0.9506
17 NIE 0.9502
18 3CL 0.9478
19 SO2 0.9457
20 J3K 0.9431
21 F3V 0.9425
22 CB0 0.9419
23 N2O 0.9398
24 AKR 0.9397
25 2A1 0.9389
26 HAE 0.9366
27 2A3 0.9361
28 AF3 0.9361
29 F50 0.9359
30 ALA 0.9341
31 BBX 0.9336
32 R3W 0.9330
33 HVB 0.9330
34 9A7 0.9327
35 BBU 0.9325
36 61G 0.9310
37 NMU 0.9282
38 MSM 0.9266
39 AGU 0.9227
40 0CL 0.9226
41 NHY 0.9222
42 MGX 0.9222
43 TSZ 0.9197
44 ATO 0.9191
45 1BP 0.9151
46 BXA 0.9134
47 CP2 0.9130
48 ACM 0.9098
49 BRP 0.9097
50 BEF 0.9077
51 BU4 0.9071
52 GOL 0.9045
53 GXV 0.9042
54 2PO 0.9033
55 IPA 0.9027
56 ACT 0.9027
57 OXL 0.9024
58 SEY 0.9003
59 OXM 0.9002
60 TCV 0.8978
61 78T 0.8977
62 PYR 0.8949
63 OXD 0.8949
64 LAC 0.8904
65 BUA 0.8900
66 PUT 0.8888
67 AOA 0.8879
68 3OH 0.8869
69 SAR 0.8869
70 BXO 0.8867
71 XAP 0.8857
72 BAL 0.8857
73 EGD 0.8826
74 ALF 0.8825
75 ETX 0.8818
76 2OP 0.8817
77 BUQ 0.8810
78 VN4 0.8791
79 KCS 0.8784
80 BAQ 0.8784
81 MEU 0.8783
82 3GR 0.8755
83 HBS 0.8746
84 HBR 0.8740
85 DAL 0.8723
86 NIS 0.8703
87 GBL 0.8698
88 MMU 0.8690
89 ALQ 0.8683
90 NAK 0.8665
91 BUB 0.8657
92 6SP 0.8656
93 BUO 0.8656
94 2HA 0.8650
95 CYS 0.8629
96 ATQ 0.8605
97 SLP 0.8594
98 ABA 0.8584
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
APoc FAQ
Feedback