Receptor
PDB id Resolution Class Description Source Keywords
1ZAJ 1.89 Å EC: 4.1.2.13 FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE FROM RABBIT MUSCLE IN COM MANNITOL-1,6-BISPHOSPHATE, A COMPETITIVE INHIBITOR ORYCTOLAGUS CUNICULUS ALDOLASE COMPETITIVE INHIBITOR NON COVALENT COMPLEX MANNIBISPHOSPHATE HEXITOL-1 LYASE
Ref.: HIGH RESOLUTION REACTION INTERMEDIATES OF RABBIT MU FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE: SUBSTRATE CLEAV INDUCED FIT. J.BIOL.CHEM. V. 280 27262 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M2P A:3001;
B:3002;
C:3003;
D:3004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
342.132 C6 H16 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 7 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
Ligand no: 1; Ligand: M2P; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 M2P 1 1
2 GOS 1 1
3 S6P 0.821429 0.941176
4 DX5 0.666667 0.914286
5 LXP 0.666667 0.914286
6 G6Q 0.666667 0.941176
7 M6R 0.666667 0.761905
8 A5P 0.666667 0.914286
9 LX1 0.666667 0.885714
10 AGP 0.666667 0.761905
11 LG6 0.647059 0.914286
12 6PG 0.647059 0.914286
13 KD0 0.638889 0.914286
14 HG3 0.62963 0.852941
15 I22 0.611111 0.942857
16 R52 0.606061 0.941176
17 DG6 0.606061 0.888889
18 R5P 0.606061 0.941176
19 TX4 0.606061 0.673913
20 H4P 0.605263 0.785714
21 PA5 0.588235 0.914286
22 R10 0.588235 0.914286
23 TG6 0.555556 0.942857
24 F6R 0.555556 0.942857
25 PAI 0.547619 0.767442
26 FQ8 0.540541 0.942857
27 1NT 0.534884 0.914286
28 E4P 0.53125 0.882353
29 PAN 0.526316 0.680851
30 P6T 0.526316 0.970588
31 P6F 0.526316 0.970588
32 2FP 0.526316 0.970588
33 LRY 0.52381 0.727273
34 9C2 0.512821 0.666667
35 5SP 0.5 0.916667
36 G3P 0.5 0.882353
37 DER 0.5 0.914286
38 1GP 0.5 0.882353
39 5RP 0.5 0.916667
40 DEZ 0.5 0.914286
41 HMS 0.5 0.916667
42 52L 0.487805 0.695652
43 DXP 0.485714 0.833333
44 4TP 0.472222 0.761905
45 RES 0.447368 0.680851
46 RUB 0.447368 0.914286
47 XBP 0.447368 0.914286
48 XDP 0.435897 0.942857
49 3PG 0.424242 0.857143
50 G3H 0.424242 0.852941
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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