Receptor
PDB id Resolution Class Description Source Keywords
2OT1 2.05 Å EC: 4.1.2.13 FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE FROM RABBIT MUSCLE IN COMPLEX WITH NAPHTHOL AS-E PHOSPHATE, A COMPETITIVE I NHIBITOR ORYCTOLAGUS CUNICULUS GLYCOLYSIS COMPETITIVE INHIBITION HYDROPHOBIC POCKET LYASE
Ref.: A HYDROPHOBIC POCKET IN THE ACTIVE SITE OF GLYCOLYTIC ALDOLASE MEDIATES INTERACTIONS WITH WISKOTT-ALDRICH SYNDROME PROTEIN. J.BIOL.CHEM. V. 282 14309 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N3P A:3001;
B:3002;
C:3003;
D:3004;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki ~ 0.1 mM
377.716 C17 H13 Cl N O5 P c1ccc...
View in 3D viewer
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: N3P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 N3P 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: N3P; Similar ligands found: 15
No: Ligand Similarity coefficient
1 K2C 0.8962
2 511 0.8725
3 LM4 0.8703
4 LWN 0.8675
5 9F9 0.8667
6 DZB 0.8651
7 FJR 0.8613
8 O3V 0.8612
9 6O3 0.8595
10 CUE 0.8595
11 FFV 0.8566
12 196 0.8563
13 MXI 0.8539
14 IQ1 0.8534
15 3Q1 0.8522
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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