Receptor
PDB id Resolution Class Description Source Keywords
5zni 2.3 Å EC: 2.4.2.1 PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLASE IN COM MEFLOQUINE PLASMODIUM FALCIPARUM TRANSFERASE NUCLEOSIDE PHOSPHORYLASE
Ref.: IDENTIFYING PURINE NUCLEOSIDE PHOSPHORYLASE AS THE QUININE USING CELLULAR THERMAL SHIFT ASSAY. SCI TRANSL MED V. 11 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
YMZ A:302;
 Valid;
 none;
 Kd = 11 uM
378.312 C17 H16 F6 N2 O c1cc2...
PO4 A:301;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q1G 2.02 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM PNP WITH 5'-METHY IMMUCILLIN-H PLASMODIUM FALCIPARUM TRANSITION STATE COMPLEX TRANSFERASE
Ref.: PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLA CRYSTAL STRUCTURES, IMMUCILLIN INHIBITORS, AND DUAL CATALYTIC FUNCTION. J.BIOL.CHEM. V. 279 18103 2004
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5ZNC Kd = 65 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 5ZNI Kd = 11 uM YMZ C17 H16 F6 N2 O c1cc2c(cc(....
6 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5ZNC Kd = 65 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 5ZNI Kd = 11 uM YMZ C17 H16 F6 N2 O c1cc2c(cc(....
6 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
7 1NW4 Kd = 0.86 nM IMH C11 H14 N4 O4 c1c(c2c([n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5ZNC Kd = 65 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 5ZNI Kd = 11 uM YMZ C17 H16 F6 N2 O c1cc2c(cc(....
6 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
7 1NW4 Kd = 0.86 nM IMH C11 H14 N4 O4 c1c(c2c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: YMZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 YMZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: YMZ; Similar ligands found: 3
No: Ligand Similarity coefficient
1 FUN 0.8722
2 HAJ 0.8659
3 RRC 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1q1g.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
Pocket No.: 2; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1q1g.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
Pocket No.: 3; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1q1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
Pocket No.: 4; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 1q1g.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
3 1U1F 183 45.7031
Pocket No.: 5; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 1q1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
Pocket No.: 6; Query (leader) PDB : 1Q1G; Ligand: MTI; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 1q1g.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 10.1449
2 3KVY R2B 10.1449
3 1U1F 183 45.7031
APoc FAQ
Feedback