Receptor
PDB id Resolution Class Description Source Keywords
4KJG 2.38 Å EC: 3.1.3.1 STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPHATASE EXPRESSED I CELL RATTUS NORVEGICUS ALPHA/BETA FOLD HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPH ROLE OF CROWN DOMAIN IN MAMMALIAN ALKALINE PHOSPHAT J.STRUCT.BIOL. V. 184 182 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
B:1002;
A:1001;
A:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
NAG NAG NAG D:1;
Invalid;
none;
submit data
611.598 n/a O=C(N...
4NP A:1006;
B:1006;
Valid;
Valid;
none;
none;
submit data
219.089 C6 H6 N O6 P c1cc(...
MG A:1003;
B:1004;
B:1003;
B:1005;
A:1004;
A:1005;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NAG NAG NAG NAG C:1;
Invalid;
none;
submit data
830.791 n/a O=C(N...
NAG A:1007;
B:1010;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KJG 2.38 Å EC: 3.1.3.1 STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPHATASE EXPRESSED I CELL RATTUS NORVEGICUS ALPHA/BETA FOLD HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RAT INTESTINAL ALKALINE PHOSPH ROLE OF CROWN DOMAIN IN MAMMALIAN ALKALINE PHOSPHAT J.STRUCT.BIOL. V. 184 182 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ZED - PNP C7 H8 N O5 P C[P@@](=O)....
2 3MK1 - NPO C6 H5 N O3 c1cc(ccc1[....
3 3MK0 - NPO C6 H5 N O3 c1cc(ccc1[....
4 1ZEF - PHE C9 H11 N O2 c1ccc(cc1)....
5 3MK2 - PHE C9 H11 N O2 c1ccc(cc1)....
6 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ZED - PNP C7 H8 N O5 P C[P@@](=O)....
2 3MK1 - NPO C6 H5 N O3 c1cc(ccc1[....
3 3MK0 - NPO C6 H5 N O3 c1cc(ccc1[....
4 1ZEF - PHE C9 H11 N O2 c1ccc(cc1)....
5 3MK2 - PHE C9 H11 N O2 c1ccc(cc1)....
6 4KJG - 4NP C6 H6 N O6 P c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 4NP 1 1
2 B4N 0.714286 0.866667
3 PNP 0.694444 0.906977
4 GWM 0.527778 0.619048
5 NCH 0.520833 0.629032
6 4NS 0.487179 0.76
7 BPM 0.461538 0.613636
8 NPE 0.45283 0.716981
9 K4V 0.439024 0.75
10 HPS 0.432432 0.634146
11 PGG 0.423729 0.625
12 NPO 0.416667 0.756098
13 PDE 0.403226 0.655738
14 PNE 0.403226 0.655738
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KJG; Ligand: 4NP; 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: 4kjg.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KJG; Ligand: 4NP; 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: 4kjg.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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