Receptor
PDB id Resolution Class Description Source Keywords
3OCU 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P MUTANT D66N COMPLEXED WITH NMN HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE
Ref.: RECOGNITION OF NUCLEOSIDE MONOPHOSPHATE SUBSTRATES HAEMOPHILUS INFLUENZAE CLASS C ACID PHOSPHATASE. J.MOL.BIOL. V. 404 639 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:263;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NMN A:2003;
Valid;
none;
submit data
335.227 C11 H16 N2 O8 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OCZ 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P COMPLEXED WITH THE INHIBITOR ADENOSINE 5-O-THIOMONOPHOSPHAT HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF CLASS C ACID PHOSPHATASES BY ADENOSINE 5'-PHOSPHOROTHIOATE. FEBS J. V. 278 4374 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NMN; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 NMN 1 1
2 NNR 0.693548 0.818182
3 NCN 0.647887 0.892308
4 8ID 0.524752 0.807692
5 NGD 0.514563 0.831169
6 NHD 0.509434 0.875
7 NAD 0.509434 0.875
8 NAJ 0.504762 0.875
9 NDO 0.491071 0.888889
10 NAP 0.486726 0.888889
11 NFD 0.486239 0.828947
12 NBP 0.465517 0.831169
13 DND 0.461538 0.851351
14 NXX 0.461538 0.851351
15 A3D 0.421053 0.863014
16 N01 0.417391 0.849315
17 AMP NAD 0.415929 0.849315
18 CH 0.407407 0.849315
19 NA0 0.404959 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OCZ; Ligand: SRA; 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: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OCZ; Ligand: SRA; 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: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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