Receptor
PDB id Resolution Class Description Source Keywords
4LFL 1.65 Å EC: 5.3.1.26 CRYSTAL STRUCTURE OF D-GALACTOSE-6-PHOSPHATE ISOMERASE IN CO D-TAGATOSE-6-PHOSPHATE LACTOBACILLUS RHAMNOSUS ROSSMANN-LIKE ALPHA-BETA-ALPHA SANDWICH FOLD ROSSMANN FOLDISOMERASE SUGAR-PHOSPHATE BINDING ISOMERIZATION
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF D-GALACTOSE-6-PHOSPHATE ISOMERASE COMPLEXED WITH SU PLOS ONE V. 8 72902 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TG6 B:201;
D:201;
Valid;
Valid;
none;
none;
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260.136 C6 H13 O9 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LFL 1.65 Å EC: 5.3.1.26 CRYSTAL STRUCTURE OF D-GALACTOSE-6-PHOSPHATE ISOMERASE IN CO D-TAGATOSE-6-PHOSPHATE LACTOBACILLUS RHAMNOSUS ROSSMANN-LIKE ALPHA-BETA-ALPHA SANDWICH FOLD ROSSMANN FOLDISOMERASE SUGAR-PHOSPHATE BINDING ISOMERIZATION
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF D-GALACTOSE-6-PHOSPHATE ISOMERASE COMPLEXED WITH SU PLOS ONE V. 8 72902 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LFM - PSJ C6 H12 O6 C([C@H]([C....
2 4LFN - RBL C5 H10 O5 C([C@H]([C....
3 4LFL - TG6 C6 H13 O9 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 1 families.
1 4LFM - PSJ C6 H12 O6 C([C@H]([C....
2 4LFN - RBL C5 H10 O5 C([C@H]([C....
3 4LFL - TG6 C6 H13 O9 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 1 families.
1 4LFM - PSJ C6 H12 O6 C([C@H]([C....
2 4LFN - RBL C5 H10 O5 C([C@H]([C....
3 4LFL - TG6 C6 H13 O9 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TG6; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 F6R 1 1
2 TG6 1 1
3 I22 0.74359 1
4 P6T 0.7 0.971429
5 2FP 0.7 0.971429
6 P6F 0.7 0.971429
7 5SP 0.641026 0.972222
8 5RP 0.641026 0.972222
9 R10 0.641026 0.916667
10 HMS 0.641026 0.972222
11 PA5 0.641026 0.916667
12 PAN 0.581395 0.6875
13 9C2 0.568182 0.673469
14 M2P 0.555556 0.942857
15 GOS 0.555556 0.942857
16 LG6 0.534884 0.916667
17 6PG 0.534884 0.916667
18 O1B 0.530612 0.7
19 SDD 0.5 0.628571
20 DX5 0.5 0.916667
21 LPK 0.5 0.628571
22 A5P 0.5 0.916667
23 LX1 0.5 0.837838
24 PSJ 0.5 0.628571
25 LXP 0.5 0.916667
26 KD0 0.5 0.916667
27 TAG 0.5 0.628571
28 FUD 0.5 0.628571
29 SOL 0.5 0.628571
30 S6P 0.487805 0.942857
31 DER 0.487805 0.916667
32 DEZ 0.487805 0.916667
33 RUB 0.477273 0.916667
34 XBP 0.477273 0.916667
35 DXP 0.47619 0.837838
36 R52 0.465116 0.942857
37 DG6 0.465116 0.891892
38 R5P 0.465116 0.942857
39 TX4 0.465116 0.645833
40 HG3 0.459459 0.805556
41 52L 0.44898 0.702128
42 RES 0.444444 0.6875
43 AGP 0.444444 0.767442
44 G6Q 0.444444 0.942857
45 M6R 0.444444 0.767442
46 4TP 0.431818 0.767442
47 FQ8 0.425532 0.944444
48 LRY 0.423077 0.733333
49 H4P 0.42 0.790698
50 1NT 0.407407 0.916667
51 E4P 0.404762 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: TG6; Similar ligands found: 21
No: Ligand Similarity coefficient
1 2OR 0.8829
2 4AF 0.8810
3 EPE 0.8763
4 JPQ 0.8749
5 IS2 0.8717
6 8V8 0.8677
7 RYY 0.8673
8 STV 0.8663
9 PMV 0.8642
10 IJ1 0.8641
11 8EU 0.8641
12 RYV 0.8636
13 0V7 0.8633
14 JON 0.8611
15 TID 0.8582
16 NAL 0.8565
17 FMQ 0.8564
18 BTN 0.8555
19 HSA 0.8544
20 7N8 0.8537
21 4FE 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LFL; Ligand: TG6; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4lfl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BES RES 43.8272
2 2BES RES 43.8272
3 2BES RES 43.8272
4 2BES RES 43.8272
Pocket No.: 2; Query (leader) PDB : 4LFL; Ligand: TG6; 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: 4lfl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LFL; Ligand: TG6; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4lfl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BES RES 43.8272
2 2BES RES 43.8272
Pocket No.: 4; Query (leader) PDB : 4LFL; Ligand: TG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4lfl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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