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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;
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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 1443 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 1205 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 1039 families.
1 1B9I - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXG; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GBC PLP 0.670732 0.95
3 GAB PLP 0.670732 0.95
4 PSZ 0.641975 0.892308
5 PLG 0.551282 0.873016
6 PLA 0.542169 0.820895
7 PDA 0.530864 0.887097
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 P1T 0.530864 0.833333
11 C6P 0.53012 0.873016
12 RW2 0.52809 0.835821
13 IK2 0.52439 0.833333
14 5PA 0.518072 0.861538
15 PMH 0.518072 0.753425
16 PLS 0.518072 0.873016
17 2BO 0.518072 0.887097
18 2BK 0.518072 0.887097
19 TLP 0.518072 0.887097
20 PPD 0.511905 0.873016
21 7TS 0.511628 0.714286
22 CBA 0.511628 0.846154
23 PY5 0.505882 0.820895
24 QLP 0.505747 0.797101
25 PMG 0.505747 0.797101
26 PDG 0.494253 0.846154
27 ILP 0.494253 0.859375
28 7XF 0.494253 0.846154
29 PGU 0.494253 0.846154
30 IN5 0.493827 0.854839
31 LPI 0.488636 0.785714
32 PY6 0.483146 0.797101
33 HEY 0.483146 0.820895
34 76U 0.483146 0.833333
35 AQ3 0.479167 0.936508
36 N5F 0.477778 0.833333
37 EA5 0.477778 0.808824
38 ORX 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 PL4 0.462366 0.833333
45 PMP 0.460526 0.866667
46 DCS 0.455556 0.723684
47 PL2 0.455556 0.742857
48 GT1 0.454545 0.71875
49 KAM 0.452632 0.833333
50 7B9 0.447917 0.8
51 1D0 0.434343 0.921875
52 0LD 0.433962 0.707317
53 ACZ PLP 0.43 0.890625
54 TZA PLP 0.43 0.890625
55 9YM 0.425532 0.818182
56 PLR 0.413333 0.704918
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: 118
This union binding pocket(no: 1) in the query (biounit: 1b9i.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3PDB PMP 1.28866
2 1OXO IK2 1.28866
3 3PD6 PMP 1.28866
4 3ZRR PXG 1.30208
5 3BWN PMP 1.54639
6 1DJ9 KAM 1.5625
7 2ZZV LAC 1.66205
8 2WK9 PLG 1.80412
9 2WK9 PLP 1.80412
10 2XBN PMP 1.80412
11 1TOI HCI 2.06186
12 2RG0 CBI 2.06186
13 1ELU PDA 2.06186
14 5G09 6DF 2.06186
15 4UHO PLP 2.31959
16 1WYV PLP AOA 2.31959
17 2FN1 PYR 2.31959
18 1U26 IHS 2.37389
19 1SFF IK2 2.57732
20 5KGS 6SR 2.57732
21 6MVU K4V 2.57732
22 2HOX P1T 2.57732
23 2CJH AKG 2.83505
24 4ZM4 PLP 2.83505
25 1LC8 33P 2.83505
26 4BA5 PXG 2.83505
27 4B98 PXG 2.83505
28 2X5D PLP 2.83505
29 3ACT BGC 2.83505
30 1M32 PLP 3.00546
31 4AOA IK2 3.09278
32 4E3Q PMP 3.35052
33 6FYQ PLP 3.35052
34 3BS8 PMP 3.35052
35 1MLY ACZ PLP 3.35052
36 2OAT PFM 3.35052
37 1WB4 SXX 3.367
38 3BGD PM6 3.46154
39 3A8U PLP 3.60825
40 1VJO PLP 3.60825
41 5WYF ILP 3.60825
42 2R5E QLP 3.60825
43 2R5C C6P 3.60825
44 2PEL LBT 3.60825
45 1FHW I5P 3.87597
46 4ZSY RW2 3.90456
47 5TXR PLP 4.12371
48 1FC4 AKB PLP 4.12371
49 3H2K BOG 4.38144
50 1U08 PLP 4.66321
51 4HVK PMP 4.71204
52 5GVL GI8 4.89691
53 5GVL PLG 4.89691
54 1CL2 PPG 4.89691
55 3CQ5 PMP 5.15464
56 4ADC PLP 5.15464
57 1ZC9 PMP 5.15464
58 1AJS PLA 5.15464
59 5YKT PMP 5.41237
60 6DND PLP 5.41237
61 1PMO PLR 5.41237
62 3I7S PYR 5.41237
63 6CD1 PLS 5.6701
64 6CD1 PLG 5.6701
65 2R2N PMP 6.18557
66 4RKC PMP 6.18557
67 1E4I NFG 6.18557
68 1XXR MAN 6.8323
69 5VEQ PMP 7.2165
70 2X5F PLP 7.2165
71 3FQ8 PMP 7.47423
72 2Z9V PXM 7.73196
73 5W19 9TD 8.50515
74 5ME4 HP4 9.48905
75 1LW4 PLP 9.53608
76 1LW4 TLP 9.53608
77 4WXG 2BO 9.81308
78 4M2K PLP 10.567
79 1GDE GLU PLP 11.0825
80 1E5F PLP 11.8557
81 4R5Z PMP 11.8557
82 5IWQ PLP 12.1134
83 3WGC PLG 12.3167
84 4LNL PLG 12.3711
85 4LNL 2BO 12.3711
86 4LNL 2BK 12.3711
87 5G4J EXT 12.3711
88 1DFO PLG 13.1443
89 4JE5 PMP 13.1443
90 4JE5 PLP 13.1443
91 4UOX PLP 14.9485
92 4UOX PUT 14.9485
93 5X30 4LM 15.2062
94 5X30 7XF 15.2062
95 5X2Z 3LM 15.2062
96 1GCK ASP PLP 15.8442
97 6ECG PM9 15.9794
98 2TPL HPP 15.9794
99 4FL0 PLP 16.7526
100 5M3Z NLE 17.268
101 5M3Z PLP 17.268
102 5M3Z PY6 17.268
103 4IY7 0JO 19.5876
104 4IY7 KOU 19.5876
105 4IYO 0JO 19.5876
106 2ZC0 PMP 20.6186
107 5U23 TQP 30.1047
108 3B8X G4M 30.7692
109 1O69 X04 32.9897
110 5K8B PDG 34.7938
111 2PO3 T4K 35.3093
112 4ZAH T5K 37.6289
113 2FNU PMP UD1 38.1443
114 3NUB UD0 38.9972
115 1MDZ DCS 40.2036
116 1MDZ PLP 40.2036
117 2OGA PGU 43.8144
118 3DR4 G4M 44.8454
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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