Receptor
PDB id Resolution Class Description Source Keywords
5F1R 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE TRANSCRIPTIONAL REGULATOR PRFA FROM LISTERIA MONOCYTOGEN COMPLEX WITH A RING-FUSED 2-PYRIDONE (C10) LISTERIA MONOCYTOGENES SEROVAR 1/2A (SATCC BAA-679 / EGD-E) DNA BINDING PROTEIN PRFA 2-PYRIDONES VIRULENCE
Ref.: ATTENUATING LISTERIA MONOCYTOGENES VIRULENCE BY TAR THE REGULATORY PROTEIN PRFA. CELL CHEM BIOL V. 23 404 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
42O B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 1 uM
377.456 C22 H19 N O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F1R 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE TRANSCRIPTIONAL REGULATOR PRFA FROM LISTERIA MONOCYTOGEN COMPLEX WITH A RING-FUSED 2-PYRIDONE (C10) LISTERIA MONOCYTOGENES SEROVAR 1/2A (SATCC BAA-679 / EGD-E) DNA BINDING PROTEIN PRFA 2-PYRIDONES VIRULENCE
Ref.: ATTENUATING LISTERIA MONOCYTOGENES VIRULENCE BY TAR THE REGULATORY PROTEIN PRFA. CELL CHEM BIOL V. 23 404 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5LRR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2BGC - DTU C4 H10 O2 S2 C([C@H]([C....
3 5F1R Kd = 1 uM 42O C22 H19 N O3 S c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5LRR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2BGC - DTU C4 H10 O2 S2 C([C@H]([C....
3 5F1R Kd = 1 uM 42O C22 H19 N O3 S c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5LRR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2BGC - DTU C4 H10 O2 S2 C([C@H]([C....
3 5F1R Kd = 1 uM 42O C22 H19 N O3 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 42O; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 42O 1 1
2 EC2 0.595745 0.945455
3 XC2 0.572917 0.820895
4 EC5 0.49 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F1R; Ligand: 42O; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5f1r.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5F1R; Ligand: 42O; Similar sites found: 48
This union binding pocket(no: 2) in the query (biounit: 5f1r.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MWE TCE 0.01005 0.43063 None
2 3P7N FMN 0.006709 0.40775 None
3 3WUR O4B 0.03493 0.41032 1.16959
4 4A7W GTP 0.03194 0.41248 1.26582
5 3G58 988 0.003523 0.44428 2.1097
6 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03011 0.40578 2.1097
7 3GJB AKG 0.02318 0.41155 2.53165
8 4EES FMN 0.002458 0.42674 2.6087
9 2WH8 II2 0.005289 0.43107 2.95359
10 3B12 FAH 0.0105 0.4262 2.95359
11 2AMV BIN 0.0153 0.40248 2.95359
12 3SHZ 5CO 0.0213 0.4053 3.37553
13 1XM4 PIL 0.00582 0.42905 4.21941
14 1XMU ROF 0.008105 0.41809 4.21941
15 4UCC ZKW 0.01678 0.41937 4.29185
16 5V4R MGT 0.0007758 0.50144 4.32099
17 5CHR 4NC 0.000317 0.51315 4.37956
18 3SQP 3J8 0.02124 0.42023 4.64135
19 2Z6C FMN 0.006455 0.41179 4.65116
20 4WUJ FMN 0.005717 0.41414 4.7619
21 5U0L 8YP 0.0182 0.41782 5.48523
22 5UGW GSH 0.001295 0.47801 5.71429
23 4RW3 TDA 0.006217 0.46576 5.90717
24 4HGD KGT 0.01261 0.40895 5.90717
25 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.03315 0.40688 6
26 1OW4 2AN 0.0216 0.4013 6.20155
27 4O4Z N2O 0.02359 0.42874 6.49351
28 4RHS SIA SIA GAL 0.04529 0.41012 6.55738
29 4YSX E23 0.03796 0.40019 7.05128
30 5UC9 MYR 0.02281 0.41487 7.07965
31 2WR1 NAG 0.002057 0.4752 7.173
32 1J78 VDY 0.006214 0.43664 7.173
33 4V3I ASP LEU THR ARG PRO 0.009652 0.43397 7.173
34 3HP9 CF1 0.01782 0.42025 7.173
35 3N7S 3N7 0.02041 0.42248 7.82609
36 2W3L DRO 0.00747 0.43922 8.33333
37 4X8D AVI 0.02766 0.4118 8.43882
38 3CHT 4NB 0.01798 0.42175 8.92857
39 3Q2H QHF 0.0103 0.40276 9.2827
40 5N1X 8HH 0.00008273 0.49279 9.32203
41 3WFD AXO 0.02228 0.42533 9.77778
42 4DS0 A2G GAL NAG FUC 0.003942 0.44531 9.81595
43 2VWA PTY 0.001234 0.48716 9.90099
44 5CX8 TG6 0.02467 0.4222 13.0802
45 1N4K I3P 0.02799 0.40573 13.5021
46 2BVE PH5 0.02933 0.42566 14.2857
47 4ARE FLC 0.03156 0.40278 16.0338
48 1N13 AG2 0.0093 0.43461 16.8142
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