Receptor
PDB id Resolution Class Description Source Keywords
2Y31 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SIMOCYCLINONE C4 BOUND FORM OF TETR-LIKE REPRESSOR SIMR STREPTOMYCES ANTIBIOTICUS TRANSCRIPTION TETR-FAMILY
Ref.: STRUCTURES OF THE TETR-LIKE SIMOCYCLINONE EFFLUX PU REPRESSOR, SIMR, AND THE MECHANISM OF LIGAND-MEDIAT DEREPRESSION. J.MOL.BIOL. V. 408 40 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:1248;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
CA B:1247;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:1250;
A:1251;
A:1252;
B:1248;
B:1249;
B:1250;
B:1251;
B:1252;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PG4 A:1249;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
SMQ A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
722.689 C37 H38 O15 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y31 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SIMOCYCLINONE C4 BOUND FORM OF TETR-LIKE REPRESSOR SIMR STREPTOMYCES ANTIBIOTICUS TRANSCRIPTION TETR-FAMILY
Ref.: STRUCTURES OF THE TETR-LIKE SIMOCYCLINONE EFFLUX PU REPRESSOR, SIMR, AND THE MECHANISM OF LIGAND-MEDIAT DEREPRESSION. J.MOL.BIOL. V. 408 40 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2Y31 - SMQ C37 H38 O15 C[C@@H]1[C....
2 2Y30 - SM8 C46 H42 Cl N O18 C[C@@H]1[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2Y31 - SMQ C37 H38 O15 C[C@@H]1[C....
2 2Y30 - SM8 C46 H42 Cl N O18 C[C@@H]1[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 2Y31 - SMQ C37 H38 O15 C[C@@H]1[C....
2 2Y30 - SM8 C46 H42 Cl N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SMQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SMQ 1 1
2 SM8 0.761905 0.765625
3 7OX 0.551515 0.765625
Similar Ligands (3D)
Ligand no: 1; Ligand: SMQ; 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 : 2Y31; Ligand: SMQ; 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: 2y31.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Y31; Ligand: SMQ; 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: 2y31.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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