Receptor
PDB id Resolution Class Description Source Keywords
4XZ6 2.2 Å NON-ENZYME: TRANSPORT TMOX IN COMPLEX WITH TMAO RUEGERIA POMEROYI (STRAIN ATCC 700808 15171 / DSS-3) ABC TRANSPORTER SUBSTRATE BINDING PROTEIN COMPLEX TRANSPOPROTEIN
Ref.: MECHANISTIC INSIGHT INTO TRIMETHYLAMINE N-OXIDE REC BY THE MARINE BACTERIUM RUEGERIA POMEROYI DSS-3 J.BACTERIOL. V. 197 3378 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:402;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
TRS B:403;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
GOL A:403;
A:404;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
TMO A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Kd = 1.6 uM
75.11 C3 H9 N O C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XZ6 2.2 Å NON-ENZYME: TRANSPORT TMOX IN COMPLEX WITH TMAO RUEGERIA POMEROYI (STRAIN ATCC 700808 15171 / DSS-3) ABC TRANSPORTER SUBSTRATE BINDING PROTEIN COMPLEX TRANSPOPROTEIN
Ref.: MECHANISTIC INSIGHT INTO TRIMETHYLAMINE N-OXIDE REC BY THE MARINE BACTERIUM RUEGERIA POMEROYI DSS-3 J.BACTERIOL. V. 197 3378 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TMO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TMO 1 1
2 TMA 0.428571 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: TMO; Similar ligands found: 69
No: Ligand Similarity coefficient
1 TBU 1.0000
2 2HP 1.0000
3 GB 1.0000
4 FUS 1.0000
5 PO4 1.0000
6 FPO 1.0000
7 BF4 1.0000
8 03S 1.0000
9 2PA 0.9970
10 ART 0.9827
11 PEJ 0.9815
12 WO6 0.9784
13 9XN 0.9700
14 ETF 0.9596
15 LAC 0.9521
16 CNH 0.9488
17 TAN 0.9478
18 TB0 0.9449
19 HSW 0.9444
20 VSO 0.9387
21 2PO 0.9327
22 2A3 0.9321
23 IPA 0.9285
24 BEF 0.9246
25 ACM 0.9239
26 ACT 0.9195
27 FAH 0.9187
28 8FH 0.9182
29 78T 0.9180
30 GOA 0.9179
31 GXV 0.9173
32 GOL 0.9173
33 1BP 0.9158
34 MMQ 0.9157
35 F50 0.9150
36 PPI 0.9131
37 SEY 0.9103
38 NIE 0.9066
39 PYR 0.9056
40 6SP 0.9048
41 TRI 0.9047
42 HUH 0.9044
43 PZO 0.9027
44 IMD 0.9012
45 ALA 0.9004
46 GLY 0.8985
47 HVB 0.8969
48 3ZS 0.8967
49 AKR 0.8958
50 AF3 0.8940
51 GLV 0.8939
52 HAE 0.8895
53 2OP 0.8885
54 ALQ 0.8848
55 NHY 0.8842
56 F3V 0.8837
57 R3W 0.8835
58 AGU 0.8819
59 HBR 0.8805
60 HBS 0.8798
61 DAL 0.8791
62 OXM 0.8790
63 MGX 0.8781
64 2A1 0.8769
65 TSZ 0.8753
66 HLT 0.8734
67 TAY 0.8692
68 OXL 0.8677
69 ETM 0.8595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XZ6; Ligand: TMO; 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: 4xz6.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XZ6; Ligand: TMO; 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: 4xz6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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