Receptor
PDB id Resolution Class Description Source Keywords
3mlb 1.8 Å EC: 2.7.7.18 BANADD IN COMPLEX WITH INHIBITOR 1_02_1 BACILLUS ANTHRACIS ENZYME-INHIBITOR COMPLEX TRANSFERASE
Ref.: COMPLEXES OF BACTERIAL NICOTINATE MONONUCLEOTIDE ADENYLYLTRANSFERASE WITH INHIBITORS: IMPLICATION FO STRUCTURE-BASED DRUG DESIGN AND IMPROVEMENT. J.MED.CHEM. V. 53 5229 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:191;
B:191;
 Invalid;
Invalid;
 none;
none;
 submit data
46.025 C H2 O2 C(=O)...
K A:190;
B:190;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
LJZ A:192;
 Valid;
 none;
 ic50 = 16 uM
579.434 C28 H24 Cl2 N6 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QTR 1.7 Å EC: 2.7.7.18 CRYSTAL STRUCTURE OF NICOTINATE MONONUCLEOTIDE ADENYLYLTRANS BACILLUS ANTHRACIS NAD NUCLEOTIDYLTRANSFERASE PYRIDINE NUCLEOTIDE BIOSYNTHESITRANSFERASE
Ref.: KINETIC AND X-RAY STRUCTURAL EVIDENCE FOR NEGATIVE COOPERATIVITY IN SUBSTRATE BINDING TO NICOTINATE MONONUCLEOTIDE ADENYLYLTRANSFERASE (NMAT) FROM BACI ANTHRACIS. J.MOL.BIOL. V. 385 867 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 16 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 16 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 16 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
5 2H29 - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 2H2A - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LJZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LJZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LJZ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QTR; Ligand: DND; 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: 2qtr.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QTR; Ligand: DND; 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: 2qtr.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QTR; Ligand: DND; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qtr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QTR; Ligand: DND; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qtr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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