Receptor
PDB id Resolution Class Description Source Keywords
3o83 1.9 Å EC: 6.2.1.- STRUCTURE OF BASE N-TERMINAL DOMAIN FROM ACINETOBACTER BAUMA TO 2-(4-N-DODECYL-1,2,3-TRIAZOL-1-YL)-5'-O-[N-(2-HYDROXYBENS ULFAMOYL]ADENOSINE ACINETOBACTER BAUMANNII LIGASE ADENYLATION OF 23-DIHYDROXYBENZOATE AND TRANSFER TOPANTETHEINE COFACTOR OF BASF NON-RIBOSOMAL PEPTIDE SYNTHET(NRPS)
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF BISU INHIBITORS OF BASE, THE SELF-STANDING NONRIBOSOMAL SYNTHETASE ADENYLATE-FORMING ENZYME OF ACINETOBACTI SYNTHESIS. BIOCHEMISTRY V. 49 9292 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:543;
A:544;
A:545;
B:543;
B:544;
B:545;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
IXN A:800;
B:800;
 Valid;
Valid;
 none;
none;
 submit data
701.794 C31 H43 N9 O8 S CCCCC...
MPD A:546;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
MRD B:546;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O84 2.1 Å EC: 6.2.1.- STRUCTURE OF BASE N-TERMINAL DOMAIN FROM ACINETOBACTER BAUMA TO 6-PHENYL-1-(PYRIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIC ARBOXYLIC ACID. ACINETOBACTER BAUMANNII LIGASE ADENYLATION OF 2 3-DIHYDROXYBENZOATE AND TRANSFER TPANTETHEINE COFACTOR OF BASF NON-RIBOSOMAL PEPTIDE SYNTHET(NRPS)
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF BISU INHIBITORS OF BASE, THE SELF-STANDING NONRIBOSOMAL SYNTHETASE ADENYLATE-FORMING ENZYME OF ACINETOBACTI SYNTHESIS. BIOCHEMISTRY V. 49 9292 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3O84 Kd = 58 nM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3O84 Kd = 58 nM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3O84 Kd = 58 nM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
3 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
4 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
5 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
7 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
8 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
9 1MDB - AMP DBH n/a n/a
10 6IYK Ki = 50 nM B1U C17 H17 N7 O9 S c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IXN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IXN 1 1
2 B1U 0.459854 0.803922
3 TSB 0.407407 0.84375
Similar Ligands (3D)
Ligand no: 1; Ligand: IXN; 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 : 3O84; Ligand: HTJ; 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: 3o84.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3O84; Ligand: HTJ; 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: 3o84.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3O84; Ligand: HTJ; 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: 3o84.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3O84; Ligand: HTJ; 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: 3o84.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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