Receptor
PDB id Resolution Class Description Source Keywords
2PWP 2.1 Å EC: 2.5.1.16 CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE FROM PLASMODIUM FAL COMPLEX WITH SPERMIDINE PLASMODIUM FALCIPARUM TRANSFERASE SPERMIDINE SYNTHASE SPERMIDINE STRUCTURAL GENCONSORTIUM SGC
Ref.: CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE FROM PLASM FALCIPARUM IN COMPLEX WITH SPERMIDINE. TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:501;
B:501;
C:501;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:601;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
SPD A:401;
B:401;
C:401;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
145.246 C7 H19 N3 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I7C 1.71 Å EC: 2.5.1.16 THE CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE FROM P. FALCIPA COMPLEX WITH ADODATO PLASMODIUM FALCIPARUM TRANSFERASE SPERMIDINE SYNTHASE STRUCTURAL GENOMICS CONSOR
Ref.: CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM SPERMIDI SYNTHASE IN COMPLEX WITH THE SUBSTRATE DECARBOXYLAT S-ADENOSYLMETHIONINE AND THE POTENT INHIBITORS 4MCH ADODATO. J.MOL.BIOL. V. 373 167 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2PWP - SPD C7 H19 N3 C(CCNCCCN)....
2 2I7C ic50 = 8.5 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
3 2HTE - MTA C11 H15 N5 O3 S CSC[C@@H]1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2PWP - SPD C7 H19 N3 C(CCNCCCN)....
2 2I7C ic50 = 8.5 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
3 2HTE - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 2PT6 - S4M C14 H24 N6 O3 S C[S@@H](CC....
5 2PT9 ic50 = 35 uM 2MH C7 H15 N CC1CCC(CC1....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2PWP - SPD C7 H19 N3 C(CCNCCCN)....
2 2I7C ic50 = 8.5 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
3 2HTE - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 4YUX Kd = 180 uM 4JT C8 H8 N2 S c1ccc2c(c1....
5 4YV2 - S4M C14 H24 N6 O3 S C[S@@H](CC....
6 4YV1 ic50 = 830 uM 4K2 C15 H16 N2 O2 c1cc2cccnc....
7 5B1S ic50 = 124 uM BSX C8 H10 F N c1ccc(c(c1....
8 4YUZ ic50 = 9.1 uM 4JV C16 H16 N4 O Cc1ccc(cc1....
9 4YUV - S4M C14 H24 N6 O3 S C[S@@H](CC....
10 4YUW ic50 = 1.7 uM 4JU C7 H15 N CC1CCC(CC1....
11 4YV0 ic50 = 530 uM 4JW C16 H15 N O3 CN(c1ccccc....
12 4YUY ic50 = 460 uM 1SQ C9 H8 N2 c1ccc2c(c1....
13 2O05 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
14 3RW9 ic50 = 5 uM DSH C13 H20 N6 O3 S c1nc(c2c(n....
15 2O0L - S4M C14 H24 N6 O3 S C[S@@H](CC....
16 2O07 - SPD C7 H19 N3 C(CCNCCCN)....
17 2O06 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
18 2PT6 - S4M C14 H24 N6 O3 S C[S@@H](CC....
19 2PT9 ic50 = 35 uM 2MH C7 H15 N CC1CCC(CC1....
20 1JQ3 ic50 = 0.2 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SPD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SPD 1 1
2 TER 0.869565 1
3 37Z 0.85 0.913043
4 SPM 0.809524 1
5 NSD 0.75 0.913043
6 SS9 0.607143 0.958333
7 Q9C 0.545455 0.71875
8 SP5 0.514286 0.71875
9 FKS 0.5 0.638889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I7C; Ligand: AAT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2i7c.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I7C; Ligand: AAT; 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: 2i7c.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2I7C; Ligand: AAT; 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: 2i7c.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2I7C; Ligand: AAT; 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: 2i7c.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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