Receptor
PDB id Resolution Class Description Source Keywords
1ISH 2.4 Å EC: 3.2.2.5 CRYSTAL STRUCTURE ANALYSIS OF BST-1/CD157 COMPLEXED WITH ETH HOMO SAPIENS ADP RIBOSYL CYCLASE NAD GLYCOHYDROLASE CNS ETHENONADP HY
Ref.: CRYSTALLOGRAPHIC STUDIES ON HUMAN BST-1/CD157 WITH ADP-RIBOSYL CYCLASE AND NAD GLYCOHYDROLASE ACTIVITI J.MOL.BIOL. V. 316 711 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENP A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
663.317 C17 H24 N5 O17 P3 c1cn2...
NAG NAG C:1;
D:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ISI 2.1 Å EC: 3.2.2.5 CRYSTAL STRUCTURE ANALYSIS OF BST-1/CD157 COMPLEXED WITH ETH HOMO SAPIENS ADP RIBOSYL CYCLASE NAD GLYCOHYDROLASE CNS ETHENONAD HYD
Ref.: CRYSTALLOGRAPHIC STUDIES ON HUMAN BST-1/CD157 WITH ADP-RIBOSYL CYCLASE AND NAD GLYCOHYDROLASE ACTIVITI J.MOL.BIOL. V. 316 711 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ISI - NCA C6 H6 N2 O c1cc(cnc1)....
2 1ISJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1ISH - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ISI - NCA C6 H6 N2 O c1cc(cnc1)....
2 1ISJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1ISH - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ISI - NCA C6 H6 N2 O c1cc(cnc1)....
2 1ISJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1ISH - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
4 3I9L - N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
5 1R15 - NCA C6 H6 N2 O c1cc(cnc1)....
6 3ZWO - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
7 3ZWN - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
8 3I9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1R16 - PYF C6 H7 N O c1cc(cnc1)....
10 3ZWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3I9J - NCA C6 H6 N2 O c1cc(cnc1)....
12 4OGW - NMN C11 H16 N2 O8 P c1cc(c[n+]....
13 3ROP - NCA C6 H6 N2 O c1cc(cnc1)....
14 3DZG - NCA C6 H6 N2 O c1cc(cnc1)....
15 2HCT - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 2I66 - G1R G1R n/a n/a
17 2O3S - CXR C15 H21 N5 O13 P2 [H]/N=C/1c....
18 3DZI - RGT C15 H25 N5 O21 P4 c1nc2c(n1[....
19 2I67 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
20 3DZK - NMN C11 H16 N2 O8 P c1cc(c[n+]....
21 3DZH - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 4TMF - JS2 C14 H23 N5 O12 P2 C1=Nc2c(nc....
23 2PGJ ic50 = 0.26 mM N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
24 3DZJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
25 2O3Q - CXR C15 H21 N5 O13 P2 [H]/N=C/1c....
26 2O3T - CGR C15 H23 N5 O14 P2 C1[C@@H]2[....
27 2I65 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ENP; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 ENP 1 1
2 A2R 0.670213 0.932432
3 A22 0.54902 0.906667
4 NA7 0.542857 0.883117
5 ATR 0.540816 0.891892
6 APX 0.527778 0.884615
7 A2P 0.494845 0.878378
8 AR6 0.470588 0.918919
9 APR 0.470588 0.918919
10 XNP 0.464 0.807229
11 NPW 0.463415 0.819277
12 NZQ 0.459677 0.839506
13 NDP 0.451613 0.85
14 TXP 0.448 0.85
15 25L 0.447368 0.906667
16 ODP 0.444444 0.886076
17 NJP 0.444444 0.871795
18 25A 0.432432 0.893333
19 2AM 0.42268 0.866667
20 DG1 0.422222 0.85
21 1DG 0.422222 0.85
22 R7I 0.422018 0.945946
23 R5I 0.422018 0.945946
24 A2D 0.401961 0.893333
25 G1R 0.401786 0.934211
26 TAP 0.40146 0.8375
Similar Ligands (3D)
Ligand no: 1; Ligand: ENP; 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 : 1ISI; Ligand: ENQ; 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: 1isi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ISI; Ligand: NCA; 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: 1isi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ISI; Ligand: ENQ; 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: 1isi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ISI; Ligand: NCA; 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: 1isi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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