Receptor
PDB id Resolution Class Description Source Keywords
4OES 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NIKA FROM BRUCELLA SUIS IN COMPLEX WITH EDTA BRUCELLA SUIS EXTRACYTOPLASMIC NICKEL IMPORT METAL TRANSPORT ABC-TYPE IEXTRACYTOPLASMIC NICKEL-BINDING PROTEIN TRANSPORT PROTEIN
Ref.: PROMISCUOUS NICKEL IMPORT IN HUMAN PATHOGENS: STRUC THERMODYNAMICS, AND EVOLUTION OF EXTRACYTOPLASMIC NICKEL-BINDING PROTEINS. STRUCTURE V. 22 1421 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:604;
A:605;
A:603;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL A:606;
A:608;
A:607;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
FE A:602;
 Invalid;
 none;
 submit data
55.845 Fe [Fe+3...
EDT A:601;
 Valid;
 none;
 submit data
292.243 C10 H16 N2 O8 C(CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OES 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NIKA FROM BRUCELLA SUIS IN COMPLEX WITH EDTA BRUCELLA SUIS EXTRACYTOPLASMIC NICKEL IMPORT METAL TRANSPORT ABC-TYPE IEXTRACYTOPLASMIC NICKEL-BINDING PROTEIN TRANSPORT PROTEIN
Ref.: PROMISCUOUS NICKEL IMPORT IN HUMAN PATHOGENS: STRUC THERMODYNAMICS, AND EVOLUTION OF EXTRACYTOPLASMIC NICKEL-BINDING PROTEINS. STRUCTURE V. 22 1421 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 5YHG Kd = 952.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
6 5YHE Kd = 203.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
7 5YH8 Kd = 167.8 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
8 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EDT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 EDT 1 1
2 BCN 0.5 0.771429
3 MHA 0.461538 0.756757
Similar Ligands (3D)
Ligand no: 1; Ligand: EDT; 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 : 4OES; Ligand: EDT; 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: 4oes.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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