Receptor
PDB id Resolution Class Description Source Keywords
3OZG 1.99 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUAN XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH S-SERME-P HOSPHONATE PLASMODIUM FALCIPARUM FCR-3/GAMBIA HYPOXANTHINE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ACYCLIC IMMUCILLIN PHOSPHONATES: SECOND-GENERATION INHIBITORS OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE. CHEM.BIOL. V. 19 721 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:234;
B:232;
C:234;
D:234;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:233;
B:234;
C:233;
D:233;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
SSI A:232;
B:233;
C:232;
D:232;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.65 nM
316.25 C11 H17 N4 O5 P c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OZG 1.99 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUAN XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH S-SERME-P HOSPHONATE PLASMODIUM FALCIPARUM FCR-3/GAMBIA HYPOXANTHINE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ACYCLIC IMMUCILLIN PHOSPHONATES: SECOND-GENERATION INHIBITORS OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE. CHEM.BIOL. V. 19 721 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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....
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 = 600 nM 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
Ligand no: 1; Ligand: SSI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SSI 1 1
2 DIH 0.402439 0.72
3 JMQ 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 31.8681
2 4P83 U5P 31.8681
3 4P83 U5P 31.8681
4 6MXC 5GP 34
5 6MXC 5GP 34
6 6AR9 3L4 34
7 6AR9 3L4 34
8 6AR9 3L4 34
9 4RHY 3QG 43.7811
10 4RHY 3QG 43.7811
11 4RHY 3QG 43.7811
12 4RHY 3QG 43.7811
13 4RHY 3QG 43.7811
14 4RHY 3QG 43.7811
15 4RHY 3QG 43.7811
16 4RHY 3QG 43.7811
Pocket No.: 2; Query (leader) PDB : 3OZG; Ligand: SSI; 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: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 31.8681
2 4P83 U5P 31.8681
3 4P83 U5P 31.8681
4 6MXC 5GP 34
5 6MXC 5GP 34
6 6AR9 3L4 34
7 6AR9 3L4 34
8 6AR9 3L4 34
9 4RHY 3QG 43.7811
10 4RHY 3QG 43.7811
11 4RHY 3QG 43.7811
12 4RHY 3QG 43.7811
13 4RHY 3QG 43.7811
14 4RHY 3QG 43.7811
15 4RHY 3QG 43.7811
16 4RHY 3QG 43.7811
Pocket No.: 4; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 3ozg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 31.8681
2 4P83 U5P 31.8681
3 4P83 U5P 31.8681
4 6AR9 3L4 34
5 6MXC 5GP 34
6 6MXC 5GP 34
7 6AR9 3L4 34
8 6AR9 3L4 34
9 6MXC 5GP 34
10 6MXC 5GP 34
11 6MXC 5GP 34
12 6AR9 3L4 34
13 4RHY 3QG 43.7811
14 4RHY 3QG 43.7811
15 4RHY 3QG 43.7811
16 4RHY 3QG 43.7811
17 4RHY 3QG 43.7811
Pocket No.: 6; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ozg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 13
This union binding pocket(no: 7) in the query (biounit: 3ozg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4P83 U5P 31.8681
2 4P83 U5P 31.8681
3 4P83 U5P 31.8681
4 6AR9 3L4 34
5 6MXC 5GP 34
6 6MXC 5GP 34
7 6AR9 3L4 34
8 6AR9 3L4 34
9 4RHY 3QG 43.7811
10 4RHY 3QG 43.7811
11 4RHY 3QG 43.7811
12 4RHY 3QG 43.7811
13 4RHY 3QG 43.7811
Pocket No.: 8; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ozg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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