Receptor
PDB id Resolution Class Description Source Keywords
6GI2 1.49 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE FERRIC ENTEROBACTIN ESTERASE (PFEE) MUTANT(S157A) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH TC ATECHOL VECTOR PSEUDOMONAS AERUGINOSA PFEE PA2689 HYDROLASE
Ref.: A KEY ROLE FOR THE PERIPLASMIC PFEE ESTERASE IN IRO ACQUISITION VIA THE SIDEROPHORE ENTEROBACTIN IN PSE AERUGINOSA. ACS CHEM. BIOL. V. 13 2603 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 A:303;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
62.005 N O3 [N+](...
EDO A:304;
B:304;
B:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
8SW A:302;
B:302;
 Valid;
Valid;
 none;
none;
 submit data
692.629 C32 H32 N6 O12 C#CCN...
FE A:301;
B:301;
 Invalid;
Invalid;
 none;
none;
 submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GI2 1.49 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE FERRIC ENTEROBACTIN ESTERASE (PFEE) MUTANT(S157A) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH TC ATECHOL VECTOR PSEUDOMONAS AERUGINOSA PFEE PA2689 HYDROLASE
Ref.: A KEY ROLE FOR THE PERIPLASMIC PFEE ESTERASE IN IRO ACQUISITION VIA THE SIDEROPHORE ENTEROBACTIN IN PSE AERUGINOSA. ACS CHEM. BIOL. V. 13 2603 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6GI1 - EB4 C30 H27 N3 O15 c1cc(c(c(c....
2 6GI2 - 8SW C32 H32 N6 O12 C#CCNC(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6GI1 - EB4 C30 H27 N3 O15 c1cc(c(c(c....
2 6GI2 - 8SW C32 H32 N6 O12 C#CCNC(=O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6GI1 - EB4 C30 H27 N3 O15 c1cc(c(c(c....
2 6GI2 - 8SW C32 H32 N6 O12 C#CCNC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8SW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8SW 1 1
2 DBS 0.410256 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: 8SW; Similar ligands found: 1
No: Ligand Similarity coefficient
1 EB4 0.9421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GI2; Ligand: 8SW; 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: 6gi2.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GI2; Ligand: 8SW; 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: 6gi2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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