Receptor
PDB id Resolution Class Description Source Keywords
6s50 2 Å NON-ENZYME: BINDING SCDSAV(SARK)MV2 - ENGINEERING SINGLE-CHAIN DIMERIC STREPTAVI HOST FOR ARTIFICIAL METALLOENZYMES STREPTOMYCES AVIDINII BIOTIN-BINDING PROTEIN ARTIFICIAL TRANSFER HYDROGENASE BETSTREPTAVIDIN TRANSPORT PROTEIN
Ref.: BREAKING SYMMETRY: ENGINEERING SINGLE-CHAIN DIMERIC STREPTAVIDIN AS HOST FOR ARTIFICIAL METALLOENZYMES. J.AM.CHEM.SOC. V. 141 15869 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4IR A:402;
B:401;
B:402;
A:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
807.488 C28 H45 Cl Ir N5 O4 S2 C[CH]...
SO4 A:406;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL B:403;
A:403;
A:404;
A:405;
B:404;
B:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S4Q 1.85 Å NON-ENZYME: BINDING SCDSAV(SASK) - ENGINEERING SINGLE-CHAIN DIMERIC STREPTAVIDIN FOR ARTIFICIAL METALLOENZYMES STREPTOMYCES AVIDINII BIOTIN-BINDING PROTEIN ARTIFICIAL TRANSFER HYDROGENASE BETSTREPTAVIDIN TRANSPORT PROTEIN
Ref.: BREAKING SYMMETRY: ENGINEERING SINGLE-CHAIN DIMERIC STREPTAVIDIN AS HOST FOR ARTIFICIAL METALLOENZYMES. J.AM.CHEM.SOC. V. 141 15869 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6S4Q - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
2 6S50 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6S4Q - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
2 6S50 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6S4Q - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
2 6S50 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4IR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4IR 1 1
2 5IR 0.577982 0.784314
3 6IR 0.560748 0.705882
4 KYS 0.534483 0.931373
5 0OD 0.408696 0.76699
Similar Ligands (3D)
Ligand no: 1; Ligand: 4IR; 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 : 6S4Q; Ligand: 4IR; 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: 6s4q.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6S4Q; Ligand: 4IR; 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: 6s4q.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6S4Q; Ligand: 4IR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6s4q.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6S4Q; Ligand: 4IR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6s4q.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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