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 COMPLEX WITH MANNITOL-1,6-BISPHOSPHATE, A COMPETITIVE I NHIBITOR ORYCTOLAGUS CUNICULUS ALDOLASE COMPETITIVE INHIBITOR NON COVALENT COMPLEX MANNITOL-16-BISPHOSPHATE HEXITOL-16-BISPHOSPHATE LYASE
Ref.: HIGH RESOLUTION REACTION INTERMEDIATES OF RABBIT MUSCLE FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE: SUBSTRATE CLEAVAGE AND 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 12 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2PC4 - GLU ASP ASN ASP TRP ASN n/a n/a
2 2OT1 Ki ~ 0.1 mM N3P C17 H13 Cl N O5 P c1ccc2cc(c....
3 1ADO Kd ~ 1 uM 13P C3 H7 O6 P C(C(=O)COP....
4 3BV4 - 13P C3 H7 O6 P C(C(=O)COP....
5 1ZAJ - M2P C6 H16 O12 P2 C([C@H]([C....
6 6ALD - 2FP C6 H14 O12 P2 C([C@H]([C....
7 1FDJ - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M2P; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 M2P 1 1
2 S6P 0.821429 0.941176
3 G6Q 0.666667 0.941176
4 LX1 0.666667 0.885714
5 LXP 0.666667 0.914286
6 M6R 0.666667 0.761905
7 DX5 0.666667 0.914286
8 AGP 0.666667 0.761905
9 A5P 0.666667 0.914286
10 6PG 0.647059 0.914286
11 LG6 0.647059 0.914286
12 KD0 0.638889 0.914286
13 HG3 0.62963 0.852941
14 I22 0.611111 0.942857
15 R52 0.606061 0.941176
16 DG6 0.606061 0.888889
17 TX4 0.606061 0.673913
18 R5P 0.606061 0.941176
19 H4P 0.605263 0.785714
20 PA5 0.588235 0.914286
21 R10 0.588235 0.914286
22 TG6 0.555556 0.942857
23 F6R 0.555556 0.942857
24 PAI 0.547619 0.767442
25 1NT 0.534884 0.914286
26 E4P 0.53125 0.882353
27 P6T 0.526316 0.970588
28 PAN 0.526316 0.680851
29 2FP 0.526316 0.970588
30 P6F 0.526316 0.970588
31 LRY 0.52381 0.727273
32 1GP 0.5 0.882353
33 G3P 0.5 0.882353
34 DEZ 0.5 0.914286
35 5RP 0.5 0.916667
36 HMS 0.5 0.916667
37 DER 0.5 0.914286
38 5SP 0.5 0.916667
39 52L 0.487805 0.695652
40 DXP 0.485714 0.833333
41 4TP 0.472222 0.761905
42 XBP 0.447368 0.914286
43 RUB 0.447368 0.914286
44 RES 0.447368 0.680851
45 XDP 0.435897 0.942857
46 3PG 0.424242 0.857143
47 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: 18
This union binding pocket(no: 1) in the query (biounit: 1ado.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z44 FMN 0.01868 0.40082 1.47929
2 1HSR BHO 0.01689 0.4171 2.03488
3 1TB3 FMN 0.004816 0.40458 2.84091
4 4NAE 1GP 0.006487 0.43739 3.11111
5 4V15 PLP 0.003671 0.43877 3.30579
6 3NZ1 3NY 0.01297 0.42488 3.83142
7 2Q3O FMN 0.0009327 0.42308 3.85675
8 4A3U FMN 0.001952 0.40025 3.91061
9 3GLC R5P 0.00007908 0.42374 4.0678
10 4Q4K FMN 0.002934 0.40743 4.20168
11 4XZ3 ACP 0.01401 0.42306 4.78261
12 4UP4 NDG 0.007685 0.44738 4.95868
13 2Z6I FMN 0.003693 0.41243 5.12048
14 3SHR CMP 0.02579 0.40113 5.23416
15 4RQL SNE 0.0303 0.40137 5.50964
16 3BW2 FMN 0.004644 0.40521 5.78512
17 1J78 OLA 0.01176 0.43543 7.7135
18 3WQD PLP 999 0.01039 0.40588 8.26446
Pocket No.: 2; Query (leader) PDB : 1ADO; Ligand: 13P; 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: 1ado.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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