Receptor
PDB id Resolution Class Description Source Keywords
1k2v 1.97 Å NON-ENZYME: TRANSPORT E. COLI PERIPLASMIC PROTEIN FHUD COMPLEXED WITH DESFERAL ESCHERICHIA COLI TWO DOMAINS ALPHA HELIX LINKER METAL TRANSPORT
Ref.: X-RAY CRYSTALLOGRAPHIC STRUCTURES OF THE ESCHERICHIA COLI PERIPLASMIC PROTEIN FHUD BOUND TO HYDROXAMATE-TYPE SIDEROPHORES AND THE ANTIBIOTIC ALBOMYCIN. J.BIOL.CHEM. V. 277 13966 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEF N:1;
Valid;
none;
Kd = 36 uM
721.622 C27 H49 Fe N6 O11 S CCC1=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K2V 1.97 Å NON-ENZYME: TRANSPORT E. COLI PERIPLASMIC PROTEIN FHUD COMPLEXED WITH DESFERAL ESCHERICHIA COLI TWO DOMAINS ALPHA HELIX LINKER METAL TRANSPORT
Ref.: X-RAY CRYSTALLOGRAPHIC STRUCTURES OF THE ESCHERICHIA COLI PERIPLASMIC PROTEIN FHUD BOUND TO HYDROXAMATE-TYPE SIDEROPHORES AND THE ANTIBIOTIC ALBOMYCIN. J.BIOL.CHEM. V. 277 13966 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1K2V Kd = 36 uM DEF C27 H49 Fe N6 O11 S CCC1=O[Fe]....
2 1ESZ Kd = 0.3 uM CPO C35 H53 Fe N6 O13 C/C/1=CC2=....
3 1EFD - GCR C28 H44 Ga N9 O13 CC1=O[Ga]2....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1K2V Kd = 36 uM DEF C27 H49 Fe N6 O11 S CCC1=O[Fe]....
2 1ESZ Kd = 0.3 uM CPO C35 H53 Fe N6 O13 C/C/1=CC2=....
3 1EFD - GCR C28 H44 Ga N9 O13 CC1=O[Ga]2....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1K2V Kd = 36 uM DEF C27 H49 Fe N6 O11 S CCC1=O[Fe]....
2 1ESZ Kd = 0.3 uM CPO C35 H53 Fe N6 O13 C/C/1=CC2=....
3 1EFD - GCR C28 H44 Ga N9 O13 CC1=O[Ga]2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DEF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DEF 1 1
2 0UE 0.576577 0.775
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K2V; Ligand: DEF; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 1k2v.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PIO AVI 0.01184 0.42341 2.63158
2 4PIO SAH 0.01584 0.42162 2.63158
3 4ZBR NPS 0.02511 0.40798 2.63158
4 4ZBR DIF 0.02642 0.40798 2.63158
5 5GT9 NAP 0.02662 0.40669 2.6616
6 4MO4 ACP 0.02446 0.41588 3.00752
7 2WK9 PLG 0.03226 0.40351 3.00752
8 2WK9 PLP 0.03082 0.40226 3.00752
9 4BH1 SIA GAL NAG 0.007545 0.41164 5.42169
10 4CPH LH4 0.008921 0.40818 5.51181
11 4WO4 JLS 0.04887 0.40093 7.7551
12 5L2J 6UL 0.04003 0.42059 12.406
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