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 (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
6 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
7 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
8 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
10 4C6X Ki = 175 uM TLM C11 H14 O2 S CC1=C([C@@....
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 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
15 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
16 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
17 1FJ4 ic50 = 25 uM TLM C11 H14 O2 S CC1=C([C@@....
18 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
19 2AQB Kd = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
20 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1X9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1X9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LS7; Ligand: 1X9; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4ls7.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XPK HMG 0.01087 0.41252 1.80412
2 3IHB GLU 0.004674 0.43044 2.11268
3 3N9O OGA 0.01766 0.40524 2.11268
4 2WYA HMG 0.009535 0.41774 2.58216
5 2Z49 AMG 0.02268 0.40122 3.52113
6 5LNQ CAA 0.0003084 0.40442 3.99061
7 4D3S BOG 0.01442 0.4045 4.09556
8 5NE2 DGL 0.01451 0.40379 4.31655
9 2WKV COA 0.02022 0.40446 4.33673
10 2B4B B33 0.02016 0.40077 4.67836
11 1JNR FAD 0.04864 0.41192 5.33333
12 4J7U NAP 0.03571 0.40099 5.55556
13 4J7U YTZ 0.03571 0.40099 5.55556
14 3HSS MLA 0.002001 0.42944 5.86854
15 3KV4 OGA 0.01874 0.40498 6.33803
16 3OG9 MLT 0.01855 0.40602 10.0478
17 3FIU AMP 0.01162 0.40483 11.245
18 2F67 12B 0.0111 0.41068 16.7702
19 2F2T 5IQ 0.01364 0.4098 16.7702
Pocket No.: 2; Query (leader) PDB : 4LS7; Ligand: 1X9; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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