Receptor
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:504;
A:504;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ZN A:503;
B:502;
B:503;
A:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
MCF B:501;
A:501;
Valid;
Valid;
none;
none;
Ki = 0.0048 nM
314.361 C12 H18 N4 O4 S CSC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MCF 1 1
2 CFE 0.8 0.897059
3 DCF 0.512821 0.859155
4 MTA 0.432099 0.842857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GBD; Ligand: MCF; 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: 4gbd.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GBD; Ligand: MCF; 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: 4gbd.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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