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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 (14)
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 ic50 = 0.07 uM 5RA C27 H37 N5 CN1CCCN(CC....
3 5FUT Ki = 4.1 uM PQ7 C34 H42 N4 CN(C)c1cc[....
4 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
5 4CG8 ic50 = 1.2 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
6 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
7 5EQE ic50 = 87 uM 5R8 C14 H23 N3 CN1CCCN(CC....
8 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)C1=CC....
9 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
10 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
11 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
12 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
13 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
14 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (14)
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 ic50 = 0.07 uM 5RA C27 H37 N5 CN1CCCN(CC....
3 5FUT Ki = 4.1 uM PQ7 C34 H42 N4 CN(C)c1cc[....
4 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
5 4CG8 ic50 = 1.2 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
6 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
7 5EQE ic50 = 87 uM 5R8 C14 H23 N3 CN1CCCN(CC....
8 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)C1=CC....
9 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
10 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
11 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
12 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
13 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
14 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0H7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0H7 1 1
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: 24
This union binding pocket(no: 1) in the query (biounit: 4da5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2AIB ERG None
2 3EMZ HXH 1.81269
3 4M52 FAD 2.18818
4 3LPF Z77 2.407
5 2J62 GSZ 2.52525
6 5KOK S9T 2.77078
7 5ZCT ANP 2.94118
8 4GU5 FAD 3.06346
9 3IHZ FK5 3.96825
10 4BR5 ANP 4.37637
11 5G61 FNY 4.814
12 1UNB PN1 4.82315
13 1UNB AKG 4.82315
14 3LLI FAD 4.98084
15 4OKS 2T9 5.03282
16 1LRI CLR 5.10204
17 4XT8 TMQ 5.81395
18 3WW2 LPK 5.85938
19 3WW2 SF6 5.85938
20 6F68 4EU 6.09756
21 1UZ8 MAG FUC GAL 11.0092
22 3WBG 2AN 13.0719
23 5HZ9 5M8 14.8148
24 4PSB GA3 16.129
Pocket No.: 2; Query (leader) PDB : 4DA5; Ligand: 0H7; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 4da5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4NNB OAA 1.75055
2 1OVD ORO 2.57235
3 1OVD FMN 2.57235
4 1KJ1 MAN 2.75229
5 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 4.72441
6 4WVB GLC 5.71429
7 6F68 GSH 6.09756
8 3P5P A3C 8.3151
9 2ZX7 ZX7 9.62801
10 5HA0 LTD 10.8974
11 5U98 1KX 13.1313
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