Receptor
PDB id Resolution Class Description Source Keywords
5T4K 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PLP AND GABA TRIGGER GABR-MEDIATED TRANSCRIPTION REGULATION BACILLUS SUBSIDIES VIA EXTERNAL ALDIMINE FORMATION BACILLUS SUBTILIS GABR MOCR PLP GABA EXTERNAL ALDIMINE TRANSCRIPTION
Ref.: PLP AND GABA TRIGGER GABR-MEDIATED TRANSCRIPTION RE IN BACILLUS SUBTILIS VIA EXTERNAL ALDIMINE FORMATIO PROC. NATL. ACAD. SCI. V. 114 3891 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
76U A:501;
 Valid;
 none;
 submit data
366.279 C13 H20 F N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T4J 2.23 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PLP AND GABA TRIGGER GABR-MEDIATED TRANSCRIPTION REGULATION BACILLUS SUBSIDIES VIA EXTERNAL ALDIMINE FORMATION BACILLUS SUBTILIS GABR MOCR PLP GABA EXTERNAL ALDIMINE TRANSCRIPTION REGU
Ref.: PLP AND GABA TRIGGER GABR-MEDIATED TRANSCRIPTION RE IN BACILLUS SUBTILIS VIA EXTERNAL ALDIMINE FORMATIO PROC. NATL. ACAD. SCI. V. 114 3891 2017 U.S.A.
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5X03 - PLP ABU n/a n/a
2 5T4K - 76U C13 H20 F N2 O7 P Cc1c(c(c(c....
3 5T4J Kd = 2.6 mM PLP ABU n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5X03 - PLP ABU n/a n/a
2 5T4K - 76U C13 H20 F N2 O7 P Cc1c(c(c(c....
3 5T4J Kd = 2.6 mM PLP ABU n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5X03 - PLP ABU n/a n/a
2 5T4K - 76U C13 H20 F N2 O7 P Cc1c(c(c(c....
3 5T4J Kd = 2.6 mM PLP ABU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 76U; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 76U 1 1
2 PGU 0.702703 0.952381
3 PDG 0.702703 0.952381
4 N5F 0.653846 0.9375
5 PDA 0.643836 0.846154
6 PP3 0.643836 0.846154
7 PDD 0.643836 0.846154
8 PPD 0.64 0.920635
9 PY5 0.631579 0.893939
10 QLP 0.628205 0.895522
11 2BO 0.626667 0.846154
12 TLP 0.626667 0.846154
13 PLS 0.626667 0.890625
14 2BK 0.626667 0.846154
15 C6P 0.618421 0.890625
16 7XF 0.615385 0.921875
17 EA5 0.6125 0.909091
18 LPI 0.607595 0.855072
19 PE1 0.604938 0.907692
20 PLG 0.60274 0.890625
21 IN5 0.60274 0.815385
22 PY6 0.6 0.867647
23 KAM 0.595238 0.907692
24 ILP 0.594937 0.848485
25 ORX 0.592593 0.907692
26 PLA 0.589744 0.865672
27 IK2 0.571429 0.878788
28 0PR 0.571429 0.876923
29 PL4 0.571429 0.907692
30 AQ3 0.568182 0.838235
31 PMG 0.567901 0.895522
32 P1T 0.558442 0.850746
33 5PA 0.544304 0.878788
34 CBA 0.536585 0.808824
35 PSZ 0.517647 0.774648
36 PXP 0.514286 0.761905
37 33P 0.5125 0.830769
38 HEY 0.505882 0.893939
39 3LM 0.5 0.788732
40 DN9 0.5 0.84507
41 PMH 0.487805 0.658228
42 PMP 0.486111 0.825397
43 PXG 0.483146 0.833333
44 RW2 0.483146 0.852941
45 GT1 0.479452 0.686567
46 PL2 0.476744 0.811594
47 7TS 0.465116 0.666667
48 DCS 0.45977 0.717949
49 CKT 0.457831 0.846154
50 PL6 0.453488 0.8125
51 9YM 0.444444 0.782609
52 PL8 0.430108 0.783784
53 CAN PLP 0.423913 0.880597
54 1D0 0.42268 0.8
55 7B9 0.421053 0.816901
56 PLP 2KZ 0.413793 0.80303
57 ACZ PLP 0.40404 0.823529
58 PPG 0.4 0.878788
59 Z98 0.4 0.80597
60 PPE 0.4 0.9375
Similar Ligands (3D)
Ligand no: 1; Ligand: 76U; Similar ligands found: 3
No: Ligand Similarity coefficient
1 PLP ABU 0.9413
2 PUS 0.8735
3 PM9 0.8640
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T4J; Ligand: PLP ABU; 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: 5t4j.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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