Receptor
PDB id Resolution Class Description Source Keywords
4RAD 2 Å EC: 2.4.2.8 AZA-ACYCLIC NUCLEOSIDE PHOSPHONATES CONTAINING A SECOND PHOS GROUP AS INHIBITORS OF THE HUMAN, PLASMODIUM FALCIPARUM ANDO XOPURINE PHOSPHORIBOSYLTRANSFERASES AND THEIR PRO-DRUGS ASAN TIMALARIAL AGENTS HOMO SAPIENS HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE ACYCLIC NUCLMONOPHOSPHONATES MALARIA 6-OXOPURINE PHOSPHORIBOSYLTRANSF[(N-PHOSPHONOETHYL-N-PHOSPHONOETHOXYETHYL)-2-AMINOETHYL]GUACYTOPLASMIC TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: AZA-ACYCLIC NUCLEOSIDE PHOSPHONATES CONTAINING A SE PHOSPHONATE GROUP AS INHIBITORS OF THE HUMAN, PLASM FALCIPARUM AND VIVAX 6-OXOPURINE PHOSPHORIBOSYLTRAN AND THEIR PRODRUGS AS ANTIMALARIAL AGENTS. J.MED.CHEM. V. 58 827 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG D:302;
B:302;
A:302;
F:302;
C:302;
H:302;
B:303;
F:303;
G:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
3L5 D:301;
F:301;
E:301;
G:301;
H:301;
C:301;
A:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
none;
Atoms found MORE than expected: % Diff = 2;
none;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
none;
 submit data
454.313 C13 H24 N6 O8 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BZY 2 Å EC: 2.4.2.8 HUMAN HGPRTASE WITH TRANSITION STATE INHIBITOR HOMO SAPIENS PHOSPHORIBOSYLTRANSFERASE IMMUCILLIN LESCH-NYHAN HGPRT TRANSITION STATE MAGNESIUM PYROPHOSPHATE OXOCARBENIUM ION NEIGHBORING GROUP PARTICIPATION
Ref.: THE 2.0 A STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH A TRANSITION-STATE ANALOG INHIBITOR. NAT.STRUCT.BIOL. V. 6 588 1999
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4IJQ Ki = 0.03 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
2 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
3 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
4 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
5 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
6 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
7 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
8 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
9 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
10 6BNJ Ki = 8 nM WPG C14 H22 N6 O10 P2 c1nc2c(n1[....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 4IJQ Ki = 0.03 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
4 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
5 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
6 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
7 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
8 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
9 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
10 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
11 6BNJ Ki = 8 nM WPG C14 H22 N6 O10 P2 c1nc2c(n1[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3OZF - HPA C5 H4 N4 O c1[nH]c2c(....
2 1CJB Kd = 1 nM IRP C11 H15 N4 O7 P c1c(c2c([n....
3 3OZG Ki = 0.65 nM SSI C11 H17 N4 O5 P c1c(c2c([n....
4 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 4IJQ Ki = 0.03 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
6 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
7 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
8 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
9 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
10 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
11 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
12 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
13 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
14 6BNJ Ki = 8 nM WPG C14 H22 N6 O10 P2 c1nc2c(n1[....
15 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
18 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3L5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3L5 1 1
2 3QG 0.482353 0.906667
3 SV2 0.454545 0.922078
4 3L6 0.404255 0.921053
Similar Ligands (3D)
Ligand no: 1; Ligand: 3L5; 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 : 1BZY; Ligand: IMU; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 1bzy.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 20.8791
2 4P83 U5P 20.8791
3 4P83 U5P 20.8791
4 6MXC 5GP 43.7788
5 6MXC 5GP 43.7788
6 6AR9 3L4 43.7788
7 6AR9 3L4 43.7788
8 6AR9 3L4 43.7788
9 4RHY 3QG 46.2687
10 4RHY 3QG 46.2687
11 4RHY 3QG 46.2687
12 4RHY 3QG 46.2687
Pocket No.: 2; Query (leader) PDB : 1BZY; Ligand: IMU; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1bzy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 20.8791
2 4P83 U5P 20.8791
3 4P83 U5P 20.8791
4 6MXC 5GP 43.7788
5 6MXC 5GP 43.7788
Pocket No.: 3; Query (leader) PDB : 1BZY; Ligand: IMU; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 1bzy.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 20.8791
2 4P83 U5P 20.8791
3 4P83 U5P 20.8791
4 6MXC 5GP 43.7788
5 6MXC 5GP 43.7788
Pocket No.: 4; Query (leader) PDB : 1BZY; Ligand: IMU; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1bzy.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 20.8791
2 4P83 U5P 20.8791
3 4P83 U5P 20.8791
4 6MXC 5GP 43.7788
5 6MXC 5GP 43.7788
APoc FAQ
Feedback