Receptor
PDB id Resolution Class Description Source Keywords
1TMO 2.5 Å EC: 1.6.6.9 TRIMETHYLAMINE N-OXIDE REDUCTASE FROM SHEWANELLA MASSILIA SHEWANELLA MASSILIA OXIDOREDUCTASE TMAO REDUCTASE OXOTRANSFERASE MOLYBDOENZYME MO-COFACTOR MOLYBDENUM BIS (MOLYBDOPTERIN GUANINE DINUCLEOTIDE)
Ref.: CRYSTAL STRUCTURE OF OXIDIZED TRIMETHYLAMINE N-OXIDE REDUCTASE FROM SHEWANELLA MASSILIA AT 2.5 A RESOLUTION. J.MOL.BIOL. V. 284 435 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2MD A:799;
A:800;
Valid;
Valid;
none;
none;
submit data
742.573 C20 H28 N10 O13 P2 S2 c1nc2...
6351_ A:801;
Part of Protein;
none;
submit data n/a n/a n/a n/a
6352_6353_ A:801;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TMO 2.5 Å EC: 1.6.6.9 TRIMETHYLAMINE N-OXIDE REDUCTASE FROM SHEWANELLA MASSILIA SHEWANELLA MASSILIA OXIDOREDUCTASE TMAO REDUCTASE OXOTRANSFERASE MOLYBDOENZYME MO-COFACTOR MOLYBDENUM BIS (MOLYBDOPTERIN GUANINE DINUCLEOTIDE)
Ref.: CRYSTAL STRUCTURE OF OXIDIZED TRIMETHYLAMINE N-OXIDE REDUCTASE FROM SHEWANELLA MASSILIA AT 2.5 A RESOLUTION. J.MOL.BIOL. V. 284 435 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TMO - 2MD C20 H28 N10 O13 P2 S2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TMO - 2MD C20 H28 N10 O13 P2 S2 c1nc2c(n1[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
2 4DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
3 1DMS - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
4 1E5V - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
5 1E18 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
6 1H5N - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
7 1E61 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
8 1DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
9 1E60 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
10 1TMO - 2MD C20 H28 N10 O13 P2 S2 c1nc2c(n1[....
11 1EU1 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2MD; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 2MD 1 1
2 MGD 0.694215 1
3 G1R 0.654206 0.880952
4 GP3 0.653846 0.892857
5 GSP 0.633027 0.894118
6 GDP 0.632075 0.891566
7 GTP 0.62963 0.891566
8 GNH 0.626168 0.880952
9 GCP 0.609091 0.870588
10 G2R 0.605263 0.860465
11 GNP 0.603604 0.870588
12 9GM 0.603604 0.870588
13 Y9Z 0.59322 0.813187
14 GMV 0.585586 0.870588
15 5GP 0.584906 0.879518
16 G 0.584906 0.879518
17 GDR 0.575 0.882353
18 GFB 0.575 0.882353
19 MD1 0.571429 0.97619
20 PGD O 0.57037 0.954023
21 G3A 0.570248 0.892857
22 GDD 0.566667 0.882353
23 GDC 0.566667 0.882353
24 GKE 0.566667 0.882353
25 G5P 0.565574 0.892857
26 GAV 0.565217 0.904762
27 GTG 0.561983 0.862069
28 GPG 0.559322 0.882353
29 GP2 0.558559 0.860465
30 6CK 0.557377 0.862069
31 JB2 0.548387 0.882353
32 GKD 0.548387 0.882353
33 G2P 0.547826 0.860465
34 JB3 0.546875 0.872093
35 GDX 0.544 0.892857
36 GPD 0.544 0.852273
37 NGD 0.542636 0.882353
38 PGD 0.536765 0.963855
39 YGP 0.532787 0.895349
40 ALF 5GP 0.530435 0.8
41 GDP AF3 0.529412 0.8
42 G G 0.524194 0.870588
43 GDP ALF 0.516667 0.8
44 ALF GDP 0.516667 0.8
45 ZGP 0.515152 0.844444
46 G3D 0.508475 0.879518
47 U2G 0.507576 0.905882
48 CAG 0.507353 0.815217
49 FEG 0.496241 0.813187
50 0O2 0.495935 0.879518
51 G4P 0.487603 0.879518
52 TPG 0.485915 0.879121
53 GMP 0.481132 0.785714
54 GDP 7MG 0.48062 0.83908
55 CG2 0.477941 0.905882
56 DBG 0.475524 0.872093
57 G4M 0.473333 0.815217
58 3GP 0.469027 0.845238
59 G1R G1R 0.465278 0.850575
60 FE9 0.464789 0.852632
61 A G 0.45 0.858824
62 G A A A 0.45 0.848837
63 U A G G 0.446809 0.858824
64 GH3 0.443548 0.869048
65 GPX 0.436508 0.845238
66 R7I 0.434426 0.845238
67 R5I 0.434426 0.845238
68 GCP G 0.434109 0.823529
69 2GP 0.431034 0.857143
70 G1G 0.427586 0.852273
71 DGT 0.427419 0.827586
72 G U 0.41844 0.872093
73 DGI 0.418033 0.827586
74 IDP 0.413223 0.86747
75 P2G 0.411765 0.790698
76 BGO 0.411348 0.850575
77 AKW 0.411348 0.863636
78 G C 0.402778 0.872093
79 GGM 0.402778 0.831461
80 G2Q 0.4 0.860465
81 MGP 0.4 0.860465
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TMO; Ligand: 2MD; 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: 1tmo.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TMO; Ligand: 2MD; 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: 1tmo.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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