Receptor
PDB id Resolution Class Description Source Keywords
4DA5 2.4 Å EC: 2.7.1.32 CHOLINE KINASE ALPHA ACTS THROUGH A DOUBLE-DISPLACEMENT KINE MECHANISM INVOLVING ENZYME ISOMERISATION, AS DETERMINED THRE NZYME AND INHIBITOR KINETICS AND STRUCTURAL BIOLOGY HOMO SAPIENS KINASE SIGNAL TRANSDUCTION CYTOPLASMIC TRANSFERASE-TRANSFINHIBITOR COMPLEX
Ref.: KINETIC AND MECHANISTIC CHARACTERISATION OF CHOLINE KINASE-ALPHA. BIOCHIM.BIOPHYS.ACTA V.1834 1107 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0H7 A:502;
B:502;
 Valid;
Valid;
 none;
none;
 Ki = 0.36 uM
374.348 C16 H17 Cl2 N O S2 c1cc(...
SO4 B:501;
A:501;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DA5 2.4 Å EC: 2.7.1.32 CHOLINE KINASE ALPHA ACTS THROUGH A DOUBLE-DISPLACEMENT KINE MECHANISM INVOLVING ENZYME ISOMERISATION, AS DETERMINED THRE NZYME AND INHIBITOR KINETICS AND STRUCTURAL BIOLOGY HOMO SAPIENS KINASE SIGNAL TRANSDUCTION CYTOPLASMIC TRANSFERASE-TRANSFINHIBITOR COMPLEX
Ref.: KINETIC AND MECHANISTIC CHARACTERISATION OF CHOLINE KINASE-ALPHA. BIOCHIM.BIOPHYS.ACTA V.1834 1107 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0H7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0H7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0H7; Similar ligands found: 5
No: Ligand Similarity coefficient
1 5HZ 0.9025
2 5HX 0.8900
3 5J1 0.8868
4 593 0.8726
5 5HW 0.8656
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DA5; Ligand: 0H7; 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: 4da5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DA5; Ligand: 0H7; 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: 4da5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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