Receptor
PDB id Resolution Class Description Source Keywords
4CD3 2.19 Å EC: 3.6.1.- RNNTPDASE2 X4 VARIANT IN COMPLEX WITH PSB-071 RATTUS NORVEGICUS HYDROLASE APYRASE ATPASE PURINERGIC SIGNALLING DRUG DESIINHIBITOR NTPDASE
Ref.: CRYSTAL STRUCTURE OF NTPDASE2 IN COMPLEX WITH THE SULFOANTHRAQUINONE INHIBITOR PSB-071. J.STRUCT.BIOL. V. 185 336 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8E9 A:1463;
A:1462;
 Valid;
Valid;
 none;
none;
 submit data
408.427 C21 H16 N2 O5 S Cc1cc...
GOL A:1464;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BR5 1.75 Å EC: 3.6.1.- RAT NTPDASE2 IN COMPLEX WITH ZN AMPPNP RATTUS NORVEGICUS HYDROLASE APYRASE ATPASE ADPASE CD39 PURINERGIC SIGNALLDOMAIN ROTATION TRANSITION STATE NTPDASE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS ALONG THE REACTION PATHW NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASES STRUCTURE V. 21 1460 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4BR2 - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3CJ7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 4BR5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4BR0 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
5 4CD3 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
6 3CJ9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 4BQZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 3CJA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 4CD1 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4BR2 - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3CJ7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 4BR5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4BR0 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
5 4CD3 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
6 3CJ9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 4BQZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 3CJA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 4CD1 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4BR2 - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3CJ7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 4BR5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4BR0 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
5 4CD3 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
6 3CJ9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 4BQZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 3CJA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 4CD1 - 8E9 C21 H16 N2 O5 S Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8E9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8E9 1 1
2 M4M 0.605634 0.894737
3 CBD 0.478723 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 8E9; Similar ligands found: 4
No: Ligand Similarity coefficient
1 7CK 0.9120
2 K2C 0.8953
3 NGV 0.8667
4 FQW 0.8634
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BR5; Ligand: ANP; 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: 4br5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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