Receptor
PDB id Resolution Class Description Source Keywords
3FJG 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 3PG BOUND PEB3 CAMPYLOBACTER JEJUNI PEB3 3PG TRANSPORT PROTEIN
Ref.: SPECIFICITY OF CAMPYLOBACTER JEJUNI ADHESIN PEB3 FOR PHOSPHATES AND STRUCTURAL DIFFERENCES AMONG ITS LIGAND COMPLEXES. BIOCHEMISTRY V. 48 3057 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 187 uM
186.057 C3 H7 O7 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FJG 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 3PG BOUND PEB3 CAMPYLOBACTER JEJUNI PEB3 3PG TRANSPORT PROTEIN
Ref.: SPECIFICITY OF CAMPYLOBACTER JEJUNI ADHESIN PEB3 FOR PHOSPHATES AND STRUCTURAL DIFFERENCES AMONG ITS LIGAND COMPLEXES. BIOCHEMISTRY V. 48 3057 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3FIR - FLC C6 H5 O7 C(C(=O)[O-....
2 3FJ7 - PEQ C3 H7 O6 P C[C@@H](C(....
3 3FJG Kd = 187 uM 3PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3FIR - FLC C6 H5 O7 C(C(=O)[O-....
2 3FJ7 - PEQ C3 H7 O6 P C[C@@H](C(....
3 3FJG Kd = 187 uM 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3FIR - FLC C6 H5 O7 C(C(=O)[O-....
2 3FJ7 - PEQ C3 H7 O6 P C[C@@H](C(....
3 3FJG Kd = 187 uM 3PG C3 H7 O7 P C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PG; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 3PG 1 1
2 DEZ 0.575758 0.941176
3 DER 0.575758 0.941176
4 SEP 0.515152 0.74359
5 4TP 0.5 0.780488
6 PA5 0.486486 0.941176
7 R10 0.486486 0.941176
8 DG2 0.485714 0.909091
9 LG6 0.461538 0.941176
10 6PG 0.461538 0.941176
11 HG3 0.451613 0.9375
12 1GP 0.4375 0.852941
13 G3P 0.4375 0.852941
14 PGA 0.433333 0.90625
15 DXP 0.432432 0.911765
16 M2P 0.424242 0.857143
17 G3H 0.411765 0.9375
18 5RP 0.410256 0.837838
19 D5X 0.410256 0.941176
20 5SP 0.410256 0.837838
21 HMS 0.410256 0.837838
22 0V5 0.40625 0.727273
23 PEQ 0.40625 0.727273
24 RES 0.4 0.659574
25 XBP 0.4 0.885714
26 RUB 0.4 0.885714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FJG; Ligand: 3PG; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 3fjg.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UM0 FMN 0.02471 0.40773 2.39044
2 3HQP FDP 0.002436 0.41412 2.78884
3 3LCV SAM 0.03665 0.40031 2.78884
4 3TYZ PAB 0.02252 0.40919 4.78088
5 3F6R FMN 0.02046 0.40254 6.75676
6 3GJX GTP 0.01775 0.41927 7.17131
7 5M3E APR 0.03715 0.40075 13.9394
Pocket No.: 2; Query (leader) PDB : 3FJG; Ligand: 3PG; 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: 3fjg.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FJG; Ligand: 3PG; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 3fjg.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QMN A3P 0.01262 0.40205 4.65116
2 5J6Y BGC 0.005345 0.41483 5.31915
3 5J6Y GLC 0.005345 0.41483 5.31915
4 3IT7 TLA 0.01374 0.41018 5.49451
5 3VMF GTP 0.03221 0.40261 5.9761
6 4O48 ASP 0.0137 0.40053 6.77291
7 4CNK MEU 0.003798 0.41581 8.36653
8 1FQJ ALF 0.007526 0.41378 9.52381
Pocket No.: 4; Query (leader) PDB : 3FJG; Ligand: 3PG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fjg.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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