Receptor
PDB id Resolution Class Description Source Keywords
6M8B 1.8 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH KAEMPFEROL HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE KAEMPFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KMP A:501;
Valid;
none;
ic50 = 4.4 uM
286.236 C15 H10 O6 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6M88 1.9 Å EC: 2.7.1.151 CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN INOS PHOSPHATE MULTIKINASE IN COMPLEX WITH MYRICETIN HOMO SAPIENS KINASE INOSITOL INOSITOL POLYPHOSPHATE TRANSFERASE MYRICFLAVONOID INHIBITOR NATURAL PRODUCT TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: INHIBITION OF INOSITOL POLYPHOSPHATE KINASES BY QUE AND RELATED FLAVONOIDS: A STRUCTURE-ACTIVITY ANALYS J. MED. CHEM. V. 62 1443 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6M8B ic50 = 4.4 uM KMP C15 H10 O6 c1cc(ccc1C....
2 5W2H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6M89 ic50 = 2.3 uM QUE C15 H10 O7 c1cc(c(cc1....
4 6M8D ic50 = 7.2 uM J8D C16 H12 O6 COc1ccc(cc....
5 5W2I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 6M8C ic50 = 2.2 uM IRH C16 H12 O7 COc1cc(ccc....
7 6M88 ic50 = 1.1 uM MYC C15 H10 O8 c1c(cc(c(c....
8 6M8A ic50 = 5.5 uM LU2 C15 H10 O6 c1cc(c(cc1....
9 6M8E ic50 = 14 uM J8G C16 H12 O7 COc1cc(c2c....
10 4O4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 4O4E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 4O4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KMP; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 KMP 1 1
2 QUE 0.678571 0.967742
3 MYC 0.642857 0.967742
4 MRI 0.603448 1
5 IRH 0.59375 0.909091
6 CC6 0.532258 1
7 AFE 0.48 0.857143
8 AGI 0.444444 0.933333
9 GEN 0.4375 0.935484
10 J8G 0.426471 0.852941
11 SL0 0.418605 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6M88; Ligand: MYC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6m88.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1W2D ADP 39.8467
2 1W2D 4IP 39.8467
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