Receptor
PDB id Resolution Class Description Source Keywords
5X14 1.68 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FER A:201;
Valid;
none;
submit data
194.184 C10 H10 O4 COc1c...
GOL A:202;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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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: FER; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FER 1 1
2 ZYC 0.647059 0.766667
3 CIY 0.644444 0.875
4 CUR 0.641509 0.766667
5 EUG 0.627907 0.76
6 H7Y 0.627907 0.76
7 4FE 0.617021 1
8 SXX 0.565217 0.888889
9 N7I 0.5625 0.724138
10 DHC 0.555556 0.84
11 C9M 0.54 0.645161
12 V55 0.533333 0.833333
13 PWF 0.515625 0.71875
14 4M4 0.5 0.76
15 3TN 0.476923 0.657143
16 HC4 0.404255 0.708333
17 2E3 0.402985 0.6
18 J57 0.4 0.689655
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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