Receptor
PDB id Resolution Class Description Source Keywords
1B9I 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-AMINO-5-HYDROXYBENZOIC ACID (AHBA) SY AMYCOLATOPSIS MEDITERRANEI RIFAMYCIN BIOSYNTHESIS (RIFD GENE)
Ref.: CRYSTAL STRUCTURE OF 3-AMINO-5-HYDROXYBENZOIC ACID SYNTHASE. BIOCHEMISTRY V. 38 9840 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PXG A:389;
Valid;
none;
submit data
368.278 C15 H17 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B9I 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-AMINO-5-HYDROXYBENZOIC ACID (AHBA) SY AMYCOLATOPSIS MEDITERRANEI RIFAMYCIN BIOSYNTHESIS (RIFD GENE)
Ref.: CRYSTAL STRUCTURE OF 3-AMINO-5-HYDROXYBENZOIC ACID SYNTHASE. BIOCHEMISTRY V. 38 9840 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 1B9I - PXG C15 H17 N2 O7 P Cc1c(c(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 1331 families.
1 1B9I - PXG C15 H17 N2 O7 P Cc1c(c(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 1144 families.
1 1B9I - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PXG; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GAB PLP 0.670732 0.95
3 PSZ 0.641975 0.892308
4 PLG 0.551282 0.873016
5 PLA 0.542169 0.820895
6 PDA 0.530864 0.887097
7 P1T 0.530864 0.833333
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 C6P 0.53012 0.873016
11 RW2 0.52809 0.835821
12 IK2 0.52439 0.833333
13 2BK 0.518072 0.887097
14 TLP 0.518072 0.887097
15 2BO 0.518072 0.887097
16 PMH 0.518072 0.753425
17 PLS 0.518072 0.873016
18 5PA 0.518072 0.861538
19 PPD 0.511905 0.873016
20 7TS 0.511628 0.714286
21 CBA 0.511628 0.846154
22 PY5 0.505882 0.820895
23 QLP 0.505747 0.797101
24 PMG 0.505747 0.797101
25 PDG 0.494253 0.846154
26 7XF 0.494253 0.846154
27 PGU 0.494253 0.846154
28 ILP 0.494253 0.859375
29 IN5 0.493827 0.854839
30 LPI 0.488636 0.785714
31 PY6 0.483146 0.797101
32 76U 0.483146 0.833333
33 HEY 0.483146 0.820895
34 AQ3 0.479167 0.936508
35 0PR 0.478261 0.919355
36 ORX 0.477778 0.833333
37 EA5 0.477778 0.808824
38 N5F 0.477778 0.833333
39 3LM 0.477778 0.797101
40 PL8 0.473118 0.767123
41 PE1 0.472527 0.833333
42 33P 0.470588 0.84127
43 PXP 0.466667 0.8
44 DN9 0.463158 0.753425
45 PL4 0.462366 0.833333
46 PMP 0.460526 0.866667
47 DCS 0.455556 0.723684
48 PL2 0.455556 0.742857
49 GT1 0.454545 0.71875
50 CKT 0.453488 0.857143
51 KAM 0.452632 0.833333
52 7B9 0.447917 0.8
53 1D0 0.434343 0.921875
54 0LD 0.433962 0.707317
55 ACZ PLP 0.43 0.890625
56 9YM 0.425532 0.818182
57 PLR 0.413333 0.704918
Similar Ligands (3D)
Ligand no: 1; Ligand: PXG; Similar ligands found: 11
No: Ligand Similarity coefficient
1 GBC PLP 0.9803
2 P3B 0.9515
3 6DF 0.9056
4 2B1 0.9018
5 PL6 0.8966
6 CAN PLP 0.8801
7 2B9 0.8774
8 EXT 0.8740
9 LCS 0.8646
10 PFM 0.8630
11 PLP 2ML 0.8630
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B9I; Ligand: PXG; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1b9i.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5W70 9YM 42.6966
2 5W70 9YM 42.6966
Pocket No.: 2; Query (leader) PDB : 1B9I; Ligand: PXG; 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: 1b9i.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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