-->
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 209 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 175 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 149 families.
1 4XZ6 Kd = 1.6 uM TMO C3 H9 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XZ6; Ligand: TMO; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 4xz6.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6EUX BYB 1.0274
2 5EFC GTP 1.14943
3 3DR4 G4M 1.47493
4 4POW OP1 1.88679
5 4G2R H1L 2.35988
6 2F7A CCU 2.58621
7 1PFY MSP 2.65487
8 5FP3 3JI 2.65487
9 3RX5 CBI 2.65487
10 3RX5 G2I 2.65487
11 1MEX RAC 2.8169
12 3PTQ NFG 2.94985
13 4ZXF 4S7 2.94985
14 1SQI 869 2.94985
15 1EWF PC1 3.24484
16 1TFZ 869 3.24484
17 3C8Z 5CA 3.53982
18 5NBW 8SK 3.6036
19 2VQZ MGT 3.61446
20 1F3D TPM 4.60829
21 1TIW FAD 5.01475
22 1TIW TFB 5.01475
23 2YKL NLD 5.09259
24 4Z9D NAD 5.14286
25 1J6W MET 5.71429
26 5YB7 ORN 5.8997
27 5YB7 FAD 5.8997
28 2Y0I AKG 5.8997
29 3HRD MCN 6.08108
30 6FA4 D1W 6.35838
31 6ANV MTT 6.48968
32 3AYI FAD 7.37463
33 4K3H 1OM 7.62712
34 4ZXA H8N 9.73451
35 3RMK BML 13.0719
36 5YJ8 8W9 13.3333
37 1MFI FHC 16.6667
38 3AVR OGA 31.8182
Pocket No.: 2; Query (leader) PDB : 4XZ6; Ligand: TMO; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4xz6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5WL0 21G 1.47493
2 3QXV MTX 3.1746
3 5NN0 92H 3.53982
4 2ARC ARA 3.65854
5 2UYT ADP 5.60472
6 2UYT LRH 5.60472
7 4DOO DAO 7.31707
8 4ZAH T5K 7.9646
APoc FAQ
Feedback