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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: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ENQ 1 1
2 ADP PO3 0.490196 0.942857
3 ALF ADP 0.471698 0.868421
4 ADP ALF 0.471698 0.868421
5 ADP BMA 0.468468 0.944444
6 VO4 ADP 0.46729 0.90411
7 ADP VO4 0.46729 0.90411
8 AR6 0.466019 0.943662
9 APR 0.466019 0.943662
10 RBY 0.447619 0.905405
11 ADV 0.447619 0.905405
12 AR6 AR6 0.433333 0.943662
13 NAJ 0.433071 0.90411
14 AHZ 0.42623 0.8375
15 ATP A A A 0.423729 0.929577
16 G1R G1R 0.422222 0.871795
17 AF3 ADP 3PG 0.416 0.858974
18 AMP NAD 0.415385 0.930556
19 GAP 0.412844 0.917808
20 AN2 0.409524 0.90411
21 DAL AMP 0.40708 0.930556
22 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 with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1isi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5H4S RAM 2.64151
2 3VOZ 04A 2.64151
3 4HXY ACA 2.64151
4 1XPJ TLA 6.34921
5 1PVS 7HP 7.16981
6 2BVE PH5 8.40336
Pocket No.: 2; Query (leader) PDB : 1ISI; Ligand: NCA; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 1isi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3VOZ 04A 2.64151
2 4HXY ACA 2.64151
3 5H4S RAM 2.64151
4 4AML GYU 3.50877
5 1OFD AKG 5.66038
6 1OFD FMN 5.66038
7 1XPJ TLA 6.34921
8 2BVE PH5 8.40336
9 5C9J DAO 15.1515
Pocket No.: 3; Query (leader) PDB : 1ISI; Ligand: ENQ; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1isi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RFM 3P6 2.64151
2 4AML GYU 3.50877
Pocket No.: 4; Query (leader) PDB : 1ISI; Ligand: NCA; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1isi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5EHZ 5NZ 2.26415
2 5TUZ 7L6 3.83142
3 5TUZ SAM 3.83142
4 1PVS 7HP 7.16981
5 4XT8 TMQ 8.13953
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