Receptor
PDB id Resolution Class Description Source Keywords
6ALD 2.3 Å EC: 4.1.2.13 RABBIT MUSCLE ALDOLASE A/FRUCTOSE-1,6-BISPHOSPHATE COMPLEX ORYCTOLAGUS CUNICULUS ALDOLASE A FRUCTOSE-1 6-BISPHOSPHATE LINEAR HEXOSE MICHAELIS COMPLEX LYASE
Ref.: STRUCTURE OF A FRUCTOSE-1,6-BIS(PHOSPHATE) ALDOLASE LIGANDED TO ITS NATURAL SUBSTRATE IN A CLEAVAGE-DEFECTIVE MUTANT AT 2.3 A(,). BIOCHEMISTRY V. 38 12655 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FP A:700;
B:700;
 Valid;
Valid;
 none;
none;
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340.116 C6 H14 O12 P2 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ADO 1.9 Å EC: 4.1.2.13 FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE FROM RABBIT MUSCLE ORYCTOLAGUS CUNICULUS ALDOLASE LYASE (ALDEHYDE) SCHIFF BASE GLYCOLYSIS
Ref.: PRODUCT BINDING AND ROLE OF THE C-TERMINAL REGION IN CLASS I D-FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE. NAT.STRUCT.BIOL. V. 4 36 1997
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2OT1 Ki ~ 0.1 mM N3P C17 H13 Cl N O5 P c1ccc2cc(c....
2 1ADO Kd ~ 1 uM 13P C3 H7 O6 P C(C(=O)COP....
3 3BV4 - 13P C3 H7 O6 P C(C(=O)COP....
4 1ZAJ - M2P C6 H16 O12 P2 C([C@H]([C....
5 6ALD - 2FP C6 H14 O12 P2 C([C@H]([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2OT1 Ki ~ 0.1 mM N3P C17 H13 Cl N O5 P c1ccc2cc(c....
2 1ADO Kd ~ 1 uM 13P C3 H7 O6 P C(C(=O)COP....
3 3BV4 - 13P C3 H7 O6 P C(C(=O)COP....
4 1ZAJ - M2P C6 H16 O12 P2 C([C@H]([C....
5 6ALD - 2FP C6 H14 O12 P2 C([C@H]([C....
6 1FDJ - 2FP C6 H14 O12 P2 C([C@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TKC - G3H C3 H7 O6 P C([C@H](C=....
2 5TK3 - G3H C3 H7 O6 P C([C@H](C=....
3 5TKL - G3H C3 H7 O6 P C([C@H](C=....
4 2PC4 - GLU ASP ASN ASP TRP ASN n/a n/a
5 2OT1 Ki ~ 0.1 mM N3P C17 H13 Cl N O5 P c1ccc2cc(c....
6 1ADO Kd ~ 1 uM 13P C3 H7 O6 P C(C(=O)COP....
7 3BV4 - 13P C3 H7 O6 P C(C(=O)COP....
8 1ZAJ - M2P C6 H16 O12 P2 C([C@H]([C....
9 6ALD - 2FP C6 H14 O12 P2 C([C@H]([C....
10 1FDJ - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2FP; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 P6F 1 1
2 P6T 1 1
3 2FP 1 1
4 TG6 0.7 0.971429
5 F6R 0.7 0.971429
6 XBP 0.634146 0.942857
7 RUB 0.634146 0.942857
8 R10 0.609756 0.942857
9 PA5 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 9C2 0.543478 0.6875
13 M2P 0.526316 0.970588
14 GOS 0.526316 0.970588
15 LG6 0.511111 0.942857
16 6PG 0.511111 0.942857
17 HMS 0.5 0.944444
18 5SP 0.5 0.944444
19 5RP 0.5 0.944444
20 O1B 0.480769 0.68
21 KD0 0.479167 0.942857
22 LXP 0.47619 0.888889
23 A5P 0.47619 0.888889
24 LX1 0.47619 0.861111
25 DX5 0.47619 0.888889
26 DER 0.465116 0.942857
27 DEZ 0.465116 0.942857
28 S6P 0.465116 0.914286
29 MRU 0.458333 0.825
30 DXP 0.454545 0.861111
31 TX4 0.444444 0.659574
32 DG6 0.444444 0.864865
33 R52 0.444444 0.970588
34 R5P 0.444444 0.970588
35 HG3 0.435897 0.828571
36 52L 0.431373 0.717391
37 RES 0.425532 0.702128
38 AGP 0.425532 0.744186
39 M6R 0.425532 0.744186
40 G6Q 0.425532 0.970588
41 1NT 0.418182 0.942857
42 4TP 0.413043 0.785714
43 FQ8 0.408163 0.916667
44 LRY 0.407407 0.75
45 H4P 0.403846 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: 2FP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 OI7 0.9030
2 PH4 0.8834
3 PAZ 0.8782
4 TD4 0.8749
5 SCK 0.8631
6 86B 0.8621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ADO; Ligand: 13P; 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: 1ado.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ADO; Ligand: 13P; 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: 1ado.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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