Receptor
PDB id Resolution Class Description Source Keywords
1TA8 1.8 Å EC: 6.5.1.2 STRUCTURAL REARRANGEMENT ACCOMPANYING NAD+ SYNTHESIS WITHIN BACTERIAL DNA LIGASE CRYSTAL ENTEROCOCCUS FAECALIS NUCLEOTIDYL TRANSFERASE FOLD LIGASE
Ref.: STRUCTURAL REARRANGEMENT ACCOMPANYING NAD+ SYNTHESI A BACTERIAL DNA LIGASE CRYSTAL. STRUCTURE V. 12 1449 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:601;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NMN A:401;
Valid;
none;
submit data
335.227 C11 H16 N2 O8 P c1cc(...
SO4 A:402;
A:403;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LH7 1.9 Å EC: 6.5.1.2 CRYSTAL STRUCTURE OF A LIGA INHIBITOR ENTEROCOCCUS FAECALIS PROTEIN-INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION THROUGH STRUCTURE-BASED METHODS OF A BACTERIAL NAD(+)-DEPENDENT DNA LIGASE INHIBITOR THA KNOWN RESISTANCE MUTATIONS. BIOORG.MED.CHEM.LETT. V. 24 360 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
4 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
5 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
6 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
7 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
8 4GLW Kd = 0.8 uM 0XT C8 H10 N6 O Cc1c(nc2c(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
4 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
5 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
6 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
7 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
8 4GLW Kd = 0.8 uM 0XT C8 H10 N6 O Cc1c(nc2c(....
9 3PN1 ic50 = 0.507 uM IVH C14 H21 N5 O4 S CCCCSc1nc(....
10 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
11 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 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 : 4LH7; Ligand: 1X8; 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: 4lh7.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LH7; Ligand: NMN; 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: 4lh7.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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