Receptor
PDB id Resolution Class Description Source Keywords
4FIL 2.4 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF FHUD2 FROM STAPHYLOCOCCUS AUREUS WITH BOUND FER B STAPHYLOCOCCUS AUREUS CLASS III SOLUTE BINDING PROTEIN PRIMARY BINDING SITE FOR IHYDROXAMATE SIDEROPHORES FHUCBG EXTRACELLULAR METAL BINDPROTEIN
Ref.: CRYSTAL AND SOLUTION STRUCTURE ANALYSIS OF FHUD2 FR STAPHYLOCOCCUS AUREUS IN MULTIPLE UNLIGANDED CONFOR AND BOUND TO FERRIOXAMINE-B. BIOCHEMISTRY V. 53 2017 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN D:415;
C:406;
A:410;
A:414;
C:411;
A:407;
A:402;
B:412;
B:408;
D:410;
C:407;
B:403;
D:407;
D:404;
B:402;
A:409;
A:415;
D:414;
C:413;
C:403;
C:405;
B:411;
A:406;
D:409;
D:406;
B:413;
B:417;
A:413;
A:408;
C:408;
A:411;
A:404;
D:402;
D:405;
D:411;
B:405;
C:412;
D:413;
B:416;
A:405;
A:403;
D:403;
C:404;
B:414;
B:409;
A:412;
B:404;
B:410;
D:408;
B:415;
C:409;
C:402;
C:410;
D:412;
B:406;
B:407;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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none;
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none;
none;
none;
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none;
none;
 submit data
65.409 Zn [Zn+2...
EDO D:419;
D:417;
B:420;
A:420;
D:416;
A:416;
A:418;
D:418;
A:417;
B:419;
B:418;
A:419;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
0UE B:401;
D:401;
C:401;
A:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 0.034 uM
613.505 C25 H45 Fe N6 O8 CC1=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FIL 2.4 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF FHUD2 FROM STAPHYLOCOCCUS AUREUS WITH BOUND FER B STAPHYLOCOCCUS AUREUS CLASS III SOLUTE BINDING PROTEIN PRIMARY BINDING SITE FOR IHYDROXAMATE SIDEROPHORES FHUCBG EXTRACELLULAR METAL BINDPROTEIN
Ref.: CRYSTAL AND SOLUTION STRUCTURE ANALYSIS OF FHUD2 FR STAPHYLOCOCCUS AUREUS IN MULTIPLE UNLIGANDED CONFOR AND BOUND TO FERRIOXAMINE-B. BIOCHEMISTRY V. 53 2017 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4FIL Kd = 0.034 uM 0UE C25 H45 Fe N6 O8 CC1=O[Fe]2....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4FIL Kd = 0.034 uM 0UE C25 H45 Fe N6 O8 CC1=O[Fe]2....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4FIL Kd = 0.034 uM 0UE C25 H45 Fe N6 O8 CC1=O[Fe]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0UE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0UE 1 1
2 DEF 0.576577 0.775
Similar Ligands (3D)
Ligand no: 1; Ligand: 0UE; 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 : 4FIL; Ligand: 0UE; 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: 4fil.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4FIL; Ligand: 0UE; 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: 4fil.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4FIL; Ligand: 0UE; 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: 4fil.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4FIL; Ligand: 0UE; 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: 4fil.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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