Receptor
PDB id Resolution Class Description Source Keywords
6I96 1.85 Å NON-ENZYME: OTHER STRUCTURE OF THE FERRIOXAMINE B TRANSPORTER FOXA FROM PSEUDO AERUGINOSA IN COMPLEX WITH FERRIOXAMINE B PSEUDOMONAS AERUGINOSA OUTER MEMBRANE IRON MEMBRANE PROTEIN
Ref.: TERNARY STRUCTURE OF THE OUTER MEMBRANE TRANSPORTER WITH RESOLVED SIGNALLING DOMAIN PROVIDES INSIGHTS I TONB-MEDIATED SIDEROPHORE UPTAKE. ELIFE V. 8 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNG A:912;
A:904;
A:913;
A:905;
A:903;
A:902;
A:909;
A:907;
A:914;
A:906;
A:910;
A:908;
A:911;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
306.395 C15 H30 O6 CCCCC...
GOL A:919;
A:916;
A:920;
A:918;
A:921;
A:917;
A:922;
A:915;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:923;
A:926;
A:925;
A:924;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
NA A:927;
A:928;
 Part of Protein;
Invalid;
 none;
none;
 submit data
22.99 Na [Na+]
0UE A:901;
 Valid;
 none;
 Kd = 100 nM
613.505 C25 H45 Fe N6 O8 CC1=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I96 1.85 Å NON-ENZYME: OTHER STRUCTURE OF THE FERRIOXAMINE B TRANSPORTER FOXA FROM PSEUDO AERUGINOSA IN COMPLEX WITH FERRIOXAMINE B PSEUDOMONAS AERUGINOSA OUTER MEMBRANE IRON MEMBRANE PROTEIN
Ref.: TERNARY STRUCTURE OF THE OUTER MEMBRANE TRANSPORTER WITH RESOLVED SIGNALLING DOMAIN PROVIDES INSIGHTS I TONB-MEDIATED SIDEROPHORE UPTAKE. ELIFE V. 8 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6I96 Kd = 100 nM 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 1331 families.
1 6I96 Kd = 100 nM 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 1144 families.
1 6I96 Kd = 100 nM 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 : 6I96; 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: 6i96.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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