Receptor
PDB id Resolution Class Description Source Keywords
5YH8 2.12 Å NON-ENZYME: TRANSPORT THE CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS CNTA IN COMPL STAPHYLOPINE AND NICKEL STAPHYLOCOCCUS AUREUS COMPLEX RECEPTOR METAL BINDING PROTEIN
Ref.: MECHANISTIC INSIGHTS INTO STAPHYLOPINE-MEDIATED MET ACQUISITION PROC. NATL. ACAD. SCI. V. 115 3942 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:608;
A:603;
A:611;
A:607;
A:610;
A:605;
A:606;
A:609;
A:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NI A:601;
 Invalid;
 none;
 submit data
58.693 Ni [Ni+2...
PEG A:612;
A:613;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
8UX A:602;
 Valid;
 none;
 Kd = 167.8 nM
328.321 C13 H20 N4 O6 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YH8 2.12 Å NON-ENZYME: TRANSPORT THE CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS CNTA IN COMPL STAPHYLOPINE AND NICKEL STAPHYLOCOCCUS AUREUS COMPLEX RECEPTOR METAL BINDING PROTEIN
Ref.: MECHANISTIC INSIGHTS INTO STAPHYLOPINE-MEDIATED MET ACQUISITION PROC. NATL. ACAD. SCI. V. 115 3942 2018 U.S.A.
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 5YHG Kd = 952.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
2 5YHE Kd = 203.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
3 5YH8 Kd = 167.8 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 5YHG Kd = 952.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
2 5YHE Kd = 203.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
3 5YH8 Kd = 167.8 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
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: 8UX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8UX 1 1
2 AOZ 0.678571 0.840909
3 8V0 0.441176 0.784314
Similar Ligands (3D)
Ligand no: 1; Ligand: 8UX; 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 : 5YH8; Ligand: 8UX; 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: 5yh8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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