Receptor
PDB id Resolution Class Description Source Keywords
5Y8T 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF BACILLUS SUBTILIS PADR IN COMPLEX WITH ACID BACILLUS SUBTILIS SUBSP. SPIZIZENII (SATCC 23059 / NRRL B-14472 / W23) TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: STRUCTURAL BASIS OF EFFECTOR AND OPERATOR RECOGNITI PHENOLIC ACID-RESPONSIVE TRANSCRIPTIONAL REGULATOR NUCLEIC ACIDS RES. V. 45 13080 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HC4 B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 6.2 uM
164.158 C9 H8 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X13 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF BACILLUS SUBTILIS PADR IN COMPLEX WITH ACID BACILLUS SUBTILIS SUBSP. SPIZIZENII STORGANISM_TAXID: 655816 TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: STRUCTURAL BASIS OF EFFECTOR AND OPERATOR RECOGNITI PHENOLIC ACID-RESPONSIVE TRANSCRIPTIONAL REGULATOR NUCLEIC ACIDS RES. V. 45 13080 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5Y8T Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 5X14 - FER C10 H10 O4 COc1cc(ccc....
3 5X13 Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5Y8T Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 5X14 - FER C10 H10 O4 COc1cc(ccc....
3 5X13 Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5Y8T Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 5X14 - FER C10 H10 O4 COc1cc(ccc....
3 5X13 Kd = 6.2 uM HC4 C9 H8 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HC4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 HC4 1 1
2 TCA 0.527778 0.647059
3 IPJ 0.511628 0.736842
4 X8W 0.488889 0.666667
5 HCC 0.468085 0.666667
6 DHC 0.463415 0.772727
7 PHB 0.441176 0.941176
8 EN1 0.435897 0.809524
9 HBA 0.411765 0.764706
10 4FE 0.404255 0.708333
11 FER 0.404255 0.708333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X13; Ligand: HC4; 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: 5x13.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5X13; Ligand: HC4; 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: 5x13.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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