Receptor
PDB id Resolution Class Description Source Keywords
6MFL 1.9 Å NON-ENZYME: OTHER STRUCTURE OF SIDEROPHORE BINDING PROTEIN BAUB BOUND TO A COM BETWEEN TWO MOLECULES OF ACINETOBACTIN AND FERRIC IRON. ACINETOBACTER BAUMANNII SIDEROPHORE BINDING PROTEIN PERIPLASMIC PROTEIN SUBSTRATE PROTEIN IRON ACQUISITION METAL TRANSPORT
Ref.: CRYSTAL STRUCTURE OF THE SIDEROPHORE BINDING PROTEI BOUND TO AN UNUSUAL 2:1 COMPLEX BETWEEN ACINETOBACT FERRIC IRON. BIOCHEMISTRY V. 57 6653 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OPV A:403;
B:402;
B:403;
A:402;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 160 nM
346.338 C16 H18 N4 O5 C[C@H...
FE B:401;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
55.845 Fe [Fe+3...
EDO A:404;
B:404;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MFL 1.9 Å NON-ENZYME: OTHER STRUCTURE OF SIDEROPHORE BINDING PROTEIN BAUB BOUND TO A COM BETWEEN TWO MOLECULES OF ACINETOBACTIN AND FERRIC IRON. ACINETOBACTER BAUMANNII SIDEROPHORE BINDING PROTEIN PERIPLASMIC PROTEIN SUBSTRATE PROTEIN IRON ACQUISITION METAL TRANSPORT
Ref.: CRYSTAL STRUCTURE OF THE SIDEROPHORE BINDING PROTEI BOUND TO AN UNUSUAL 2:1 COMPLEX BETWEEN ACINETOBACT FERRIC IRON. BIOCHEMISTRY V. 57 6653 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6MFL Kd = 160 nM OPV C16 H18 N4 O5 C[C@H]1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6MFL Kd = 160 nM OPV C16 H18 N4 O5 C[C@H]1[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
9 6MFL Kd = 160 nM OPV C16 H18 N4 O5 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OPV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OPV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OPV; 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 : 6MFL; Ligand: OPV; 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: 6mfl.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6MFL; Ligand: OPV; 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: 6mfl.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6MFL; Ligand: OPV; 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: 6mfl.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6MFL; Ligand: OPV; 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: 6mfl.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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