Receptor
PDB id Resolution Class Description Source Keywords
3PN1 2 Å EC: 6.5.1.2 NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITORS WITH BR SPECTRUM POTENCY AND ANTIBACTERIAL EFFICACY IN VIVO HAEMOPHILUS INFLUENZAE ATP GRASP FOLD LIGASE DNA BACTERIA LIGASE-LIGASE INHIBITCOMPLEX
Ref.: NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITOR BROAD-SPECTRUM ACTIVITY AND ANTIBACTERIAL EFFICACY ANTIMICROB.AGENTS CHEMOTHER. V. 55 1088 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IVH A:319;
Valid;
none;
ic50 = 0.507 uM
355.413 C14 H21 N5 O4 S CCCCS...
IWH A:320;
Invalid;
none;
submit data
256.3 C15 H16 N2 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PN1 2 Å EC: 6.5.1.2 NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITORS WITH BR SPECTRUM POTENCY AND ANTIBACTERIAL EFFICACY IN VIVO HAEMOPHILUS INFLUENZAE ATP GRASP FOLD LIGASE DNA BACTERIA LIGASE-LIGASE INHIBITCOMPLEX
Ref.: NOVEL BACTERIAL NAD+-DEPENDENT DNA LIGASE INHIBITOR BROAD-SPECTRUM ACTIVITY AND ANTIBACTERIAL EFFICACY ANTIMICROB.AGENTS CHEMOTHER. V. 55 1088 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PN1 ic50 = 0.507 uM IVH C14 H21 N5 O4 S CCCCSc1nc(....
2 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
3 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 3PN1 ic50 = 0.507 uM IVH C14 H21 N5 O4 S CCCCSc1nc(....
2 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
3 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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: IVH; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 IVH 1 1
2 2FA 0.567568 0.805195
3 6AD 0.5 0.807229
4 6CR 0.493671 0.794872
5 XYA 0.493333 0.835616
6 RAB 0.493333 0.835616
7 ADN 0.493333 0.835616
8 MTA 0.428571 0.813333
9 MTP 0.419753 0.864865
10 3DH 0.418605 0.837838
11 6MD 0.414634 0.824324
12 26A 0.414634 0.779221
13 1DA 0.414634 0.835616
14 5N5 0.407407 0.810811
15 EO7 0.406593 0.648936
16 EP4 0.404762 0.769231
17 A4D 0.402439 0.835616
18 5CD 0.402439 0.773333
19 DTA 0.4 0.75641
20 M2T 0.4 0.772152
21 DSH 0.4 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PN1; Ligand: IVH; 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: 3pn1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback