Receptor
PDB id Resolution Class Description Source Keywords
4JLS 2.2 Å EC: 2.4.2.22 CRYSTAL STRUCTURE OF E. COLI XGPRT IN COMPLEX WITH (3R,4S)-4 9-YL)-3-HYDROXYPYRROLIDIN-1-N-YLACETYLPHOSPHONIC ACID ESCHERICHIA COLI XANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE PURINE SALVAGE NUCLEOSIDE PHOSPHONATE ANTIBACTERIAL TRANSFERASE
Ref.: INHIBITION OF THE ESCHERICHIA COLI 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASES BY NUCLEOSIDE PHOSPHONAT POTENTIAL FOR NEW ANTIBACTERIAL AGENTS. J.MED.CHEM. V. 56 6967 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3ZE H:201;
B:201;
C:201;
A:201;
I:201;
J:201;
D:201;
E:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 2.2 uM
358.247 C11 H15 N6 O6 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JLS 2.2 Å EC: 2.4.2.22 CRYSTAL STRUCTURE OF E. COLI XGPRT IN COMPLEX WITH (3R,4S)-4 9-YL)-3-HYDROXYPYRROLIDIN-1-N-YLACETYLPHOSPHONIC ACID ESCHERICHIA COLI XANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE PURINE SALVAGE NUCLEOSIDE PHOSPHONATE ANTIBACTERIAL TRANSFERASE
Ref.: INHIBITION OF THE ESCHERICHIA COLI 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASES BY NUCLEOSIDE PHOSPHONAT POTENTIAL FOR NEW ANTIBACTERIAL AGENTS. J.MED.CHEM. V. 56 6967 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3ZE; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3ZE 1 1
2 WPG 0.53 0.911392
3 DGP 0.451613 0.897436
4 DG 0.451613 0.897436
5 DGI 0.424242 0.886076
6 3GP 0.410526 0.858974
7 2GP 0.410526 0.848101
8 P1G 0.408163 0.835443
9 DGT 0.407767 0.886076
10 GMP 0.404494 0.772152
11 G 0.402062 0.871795
12 P2G 0.402062 0.822785
13 5GP 0.402062 0.871795
14 GH3 0.4 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4JLS; Ligand: 3ZE; 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: 4jls.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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