Receptor
PDB id Resolution Class Description Source Keywords
5HWV 1.65 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF PAS1 COMPLEXED WITH TOLUENE PSEUDOMONAS PUTIDA (STRAIN F1 / ATCC 7ORGANISM_TAXID: 351746 PAS TWO-COMPONENT SIGNAL TRANSDUCTION TOLUENE TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO TOLUENE SENSING IN THE TODS SIGNAL TRANSDUCTION SYSTEM J.BIOL.CHEM. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MBN B:201;
A:501;
Valid;
Valid;
none;
none;
Kd = 8.5 uM
92.138 C7 H8 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HWV 1.65 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF PAS1 COMPLEXED WITH TOLUENE PSEUDOMONAS PUTIDA (STRAIN F1 / ATCC 7ORGANISM_TAXID: 351746 PAS TWO-COMPONENT SIGNAL TRANSDUCTION TOLUENE TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO TOLUENE SENSING IN THE TODS SIGNAL TRANSDUCTION SYSTEM J.BIOL.CHEM. 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MBN 1 1
2 PXY 0.4375 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HWV; Ligand: MBN; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 5hwv.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CBC DBS 0.0001925 0.5025 None
2 1MDC PLM 0.01302 0.4202 None
3 3MTX PGT 0.0212 0.41993 None
4 5MX4 HPA 0.007472 0.41034 None
5 4HWT 1B2 0.01956 0.406 None
6 5T8U LPA 0.003463 0.40497 None
7 3VC3 C6P 0.03288 0.40214 None
8 1GT4 UNA 0.0003134 0.42977 1.53846
9 5C4L 4XR 0.04274 0.40235 1.53846
10 4FE2 AIR 0.002344 0.41851 1.56863
11 5FUI APY 0.0004537 0.4216 2.30769
12 1KGI T4A 0.00118 0.47587 2.3622
13 3QXV MTX 0.006508 0.42844 2.38095
14 4K55 H6P 0.00008969 0.51777 2.41935
15 3RF4 FUN 0.002676 0.43281 2.58621
16 3SAO DBH 0.0001102 0.50938 3.84615
17 3E9I XAH 0.001985 0.47207 3.84615
18 3NZ1 3NY 0.000601 0.46265 3.84615
19 5D9G GLU ASN LEU TYR PHE GLN 0.001134 0.44196 3.84615
20 5DB3 58Q 0.01387 0.41877 3.84615
21 4WOE ADP 0.0008586 0.46129 4.61538
22 3OV6 MK0 0.01899 0.42131 4.61538
23 5DYO FLU 0.0001471 0.49902 5.38462
24 4DSU BZI 0.002039 0.44412 5.38462
25 3R96 AMP 0.01895 0.429 5.38462
26 3R96 ACO 0.01895 0.429 5.38462
27 2RCU BUJ 0.0344 0.42611 5.38462
28 3BXF 13P 0.01471 0.41048 5.4902
29 3A5Y KAA 0.01561 0.41915 6.15385
30 2E0N SAH 0.0006707 0.41125 6.15385
31 5LRT ADP 0.001284 0.47572 6.92308
32 2YKL NLD 0.0002973 0.44449 6.92308
33 1M15 ADP 0.009688 0.44053 6.92308
34 1M15 ARG 0.009688 0.44053 6.92308
35 2RDE C2E 0.003697 0.4341 6.92308
36 5MRH Q9Z 0.00296 0.42169 6.92308
37 5HES 032 0.01735 0.41211 7.69231
38 5KJW 53C 0.0004695 0.47122 8.46154
39 5IQD GNP 0.01756 0.42877 8.46154
40 5IQD RIO 0.01835 0.42877 8.46154
41 2PNC CLU 0.007162 0.41586 8.46154
42 4LRJ ANP 0.001112 0.40689 8.46154
43 3TDV GDP 0.0007768 0.40448 8.46154
44 2G30 ALA ALA PHE 0.00002279 0.5562 9.23077
45 3IES M24 0.007294 0.44832 9.23077
46 3GD9 GLC BGC BGC BGC 0.001862 0.41055 9.23077
47 2QHV OC9 0.005083 0.40982 9.23077
48 2QHS OCA 0.005319 0.40025 9.23077
49 5J8O 6GZ 0.001069 0.40589 9.67742
50 5F6U 5VK 0.0007685 0.46651 10
51 5UKL SIX 0.003042 0.45935 10
52 5H9Y BGC BGC BGC BGC 0.004941 0.43019 10
53 5A6N U7E 0.01285 0.41535 10
54 2VDF OCT 0.001329 0.42205 10.7692
55 1DZK PRZ 0.00113 0.411 10.7692
56 3IWD M2T 0.01041 0.41176 11.2903
57 5UIU 8CG 0.007225 0.44237 11.5385
58 2XG5 EC5 0.003529 0.42133 11.5385
59 2XG5 EC2 0.003529 0.42133 11.5385
60 1G51 AMO 0.03978 0.4004 11.5385
61 2WZ5 MET 0.0002088 0.47068 12.3077
62 1Y7P RIP 0.005399 0.41952 12.3077
63 5BWD FUM 0.01201 0.4029 12.3077
64 3CQO FUC 0.01726 0.40139 13.0769
65 2I7N ACO 0.002564 0.45487 13.8462
66 5C5T AKG 0.007619 0.40346 13.8462
67 3TAY MN0 0.00005089 0.40136 13.8462
68 1VPV PLM 0.009082 0.43438 14.6154
69 1YFS ALA 0.01438 0.40123 14.6154
70 1RE8 BD2 0.009266 0.45173 15.3846
71 2P1M IHP 0.01701 0.41863 16.1538
72 1OFL NGK GCD 0.008003 0.41017 16.1538
73 3H0L ADP 0.008889 0.40084 16.1538
74 1LSH PLD 0.008595 0.43837 16.9231
75 4RYV ZEA 0.001104 0.4283 18.4615
76 4KBA 1QM 0.002324 0.4267 20
77 3QSB 743 0.003169 0.41131 20
78 1QM5 GLC GLC GLC PO4 SGC GLC 0.04547 0.40518 35.3846
Pocket No.: 2; Query (leader) PDB : 5HWV; Ligand: MBN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5hwv.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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