Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENQ A:2001;
B:2002;
Valid;
Valid;
none;
none;
submit data
582.329 C17 H22 N5 O14 P2 c1c[n...
NAG NAG A:301;
B:303;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NCA A:1002;
B:1001;
Valid;
Valid;
none;
none;
submit data
122.125 C6 H6 N2 O c1cc(...
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
Ligand no: 1; Ligand: ENQ; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 ENQ 1 1
2 ADP PO3 0.490196 0.942857
3 ATP MG 0.485437 0.90411
4 ADP BEF 0.485149 0.88
5 BEF ADP 0.485149 0.88
6 ADP MG 0.475248 0.90411
7 ADP ALF 0.471698 0.868421
8 ALF ADP 0.471698 0.868421
9 ADP BMA 0.468468 0.944444
10 ADP VO4 0.46729 0.90411
11 VO4 ADP 0.46729 0.90411
12 APR 0.466019 0.943662
13 AR6 0.466019 0.943662
14 RBY 0.447619 0.905405
15 ADV 0.447619 0.905405
16 ANP MG 0.440367 0.868421
17 AR6 AR6 0.433333 0.943662
18 NAJ 0.433071 0.90411
19 AMP MG 0.43 0.890411
20 NAD IBO 0.429688 0.868421
21 LA8 ALF 3PG 0.427419 0.858974
22 ALF ADP 3PG 0.427419 0.858974
23 AHZ 0.42623 0.8375
24 ATP A A A 0.423729 0.929577
25 G1R G1R 0.422222 0.871795
26 AF3 ADP 3PG 0.416 0.858974
27 GAP 0.412844 0.917808
28 AN2 0.409524 0.90411
29 DAL AMP 0.40708 0.930556
30 NAJ PYZ 0.404412 0.825
31 ADP 0.4 0.916667
Ligand no: 2; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ISI; Ligand: ENQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ISI; Ligand: NCA; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 1isi.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OFD FMN 0.02244 0.4077 5.66038
2 1OFD AKG 0.02032 0.4077 5.66038
Pocket No.: 3; Query (leader) PDB : 1ISI; Ligand: ENQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ISI; Ligand: NCA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback