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 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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: 3
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 6AR9 3L4 34
3 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ozg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ozg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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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