Receptor
PDB id Resolution Class Description Source Keywords
4LS7 1.67 Å EC: 2.3.1.179 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS BETA-KETOACYL-ACP SYN (FABF) IN A NON-COVALENT COMPLEX WITH CERULENIN BACILLUS SUBTILIS SUBSP. SUBTILIS KASII CONDENSING ENZYME FATTY ACID ELONGATION DRUG TARGETTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO BACTERIAL RESISTANCE TO CE FEBS J. V. 281 2324 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:501;
A:502;
B:501;
B:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
1X9 B:503;
A:504;
 Valid;
Valid;
 none;
none;
 submit data
223.268 C12 H17 N O3 C/C=C...
GOL B:505;
A:503;
B:504;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
 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
4LS7 1.67 Å EC: 2.3.1.179 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS BETA-KETOACYL-ACP SYN (FABF) IN A NON-COVALENT COMPLEX WITH CERULENIN BACILLUS SUBTILIS SUBSP. SUBTILIS KASII CONDENSING ENZYME FATTY ACID ELONGATION DRUG TARGETTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO BACTERIAL RESISTANCE TO CE FEBS J. V. 281 2324 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
2 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
3 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
4 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
5 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5W2P - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
2 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
3 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
4 6P9K - O6G C14 H17 N3 O2 S CCCCS(=O)(....
5 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
6 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
7 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
8 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6X Ki = 175.4 uM TLM C11 H14 O2 S CC1=C([C@@....
10 6P9M - O6J C15 H19 N3 O2 S CCCCCS(=O)....
11 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
12 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
13 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
14 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
15 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
16 6P9L - JFX C12 H16 F N3 O2 S Cc1c2cc(cc....
17 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
18 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
19 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
20 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
21 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
22 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
23 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
24 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
25 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
26 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
27 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
28 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1X9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1X9 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1X9; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FKS 0.8754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LS7; Ligand: 1X9; 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: 4ls7.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LS7; Ligand: 1X9; 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: 4ls7.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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