Receptor
PDB id Resolution Class Description Source Keywords
3DPC 2.3 Å EC: 3.1.3.1 STRUCTURE OF E.COLI ALKALINE PHOSPHATASE MUTANT IN COMPLEX W PHOSPHORYLATED PEPTIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE COMPLEX STRUCTURE PROTEIN KINASE HYDMAGNESIUM METAL-BINDING PHOSPHOPROTEIN
Ref.: DEVELOPMENT OF A UNIVERSAL PHOSPHORYLATED PEPTIDE-B PROTEIN FOR SIMULTANEOUS ASSAY OF KINASES BIOSENS.BIOELECTRON. V. 24 2871 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP C:1;
 Valid;
 none;
 Kd = 44 uM
1171.17 n/a P(=O)...
PO4 A:456;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
TRS A:457;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DPC 2.3 Å EC: 3.1.3.1 STRUCTURE OF E.COLI ALKALINE PHOSPHATASE MUTANT IN COMPLEX W PHOSPHORYLATED PEPTIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE COMPLEX STRUCTURE PROTEIN KINASE HYDMAGNESIUM METAL-BINDING PHOSPHOPROTEIN
Ref.: DEVELOPMENT OF A UNIVERSAL PHOSPHORYLATED PEPTIDE-B PROTEIN FOR SIMULTANEOUS ASSAY OF KINASES BIOSENS.BIOELECTRON. V. 24 2871 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 1 1
2 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.496894 0.757143
3 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.482558 0.861111
4 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.472527 0.802817
5 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.471264 0.8
6 HIS HIS ALA SER PRO ARG LYS 0.470588 0.756757
7 LYS PRO HIS SER ASP 0.464516 0.814286
8 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.454023 0.911765
9 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.450549 0.77027
10 SER LEU ILE PRO TPO PRO ASP LYS 0.446429 0.863014
11 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.44375 0.8
12 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.434783 0.712329
13 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.430851 0.807692
14 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.426966 0.756757
15 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.422619 0.680556
16 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.422222 0.783784
17 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.420213 0.76
18 LYS THR PHE PRO PRO THR GLU PRO LYS 0.41954 0.814286
19 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.418478 0.733333
20 GLN ALA SER TPO PRO ARG NIT 0.417582 0.771084
21 PRO PRO HIS SER TPO 0.417178 0.928571
22 HIS VAL ALA VAL GLU ASN ALA LEU 0.415094 0.642857
23 ACE PRO LEU HIS SER TPO 0.407407 0.878378
24 SER ARG ASP HIS SER ARG THR PRO MET 0.406417 0.772152
25 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.402367 0.653333
26 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.401099 0.733333
27 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.4 0.757143
Similar Ligands (3D)
Ligand no: 1; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DPC; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; 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: 3dpc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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