Receptor
PDB id Resolution Class Description Source Keywords
2aq7 2.3 Å EC: 2.3.1.41 STRUCTURE-ACTIVITY RELATIONSHIPS AT THE 5-POSIITON OF THIOLACTOMYCIN: AN INTACT 5(R)-ISOPRENE UNIT IS REQUIRED F OR ACTIVITY AGAINST THE CONDENSING ENZYMES FROM MY COBACTERIUM TUBERCULOSIS AND ESCHERICHIA COLI ESCHERICHIA COLI FABB-LIGAND ACTIVE-SITE COMPLEX TRANSFERASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS AT THE 5-POSITION OF THIOLACTOMYCIN: AN INTACT (5R)-ISOPRENE UNIT IS REQUIRED FOR ACTIVITY AGAINST THE CONDENSING ENZYMES FROM MYCOBACTERIUM TUBERCULOSIS AND ESCHERICHIA COLI J.MED.CHEM. V. 49 159
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TL5 A:600;
B:601;
D:603;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 500 uM
224.319 C12 H16 O2 S CC=CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VBA 1.36 Å EC: 2.3.1.41 BETA-KETOACYL-ACP SYNTHASE I (KAS) FROM E. COLI WITH BOUND A THIAZOLE INHIBITOR ESCHERICHIA COLI CYTOPLASM ANTIBIOTIC TRANSFERASE AMINO-THIAZOLE ACYLTRANLIPID SYNTHESIS FATTY ACID SYNTHESIS FATTY ACID BIOSYNTHE
Ref.: STRUCTURE-ASSISTED DISCOVERY OF AN AMINOTHIAZOLE DE AS A LEAD MOLECULE FOR INHIBITION OF BACTERIAL FATT SYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 63 1208 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
2 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
3 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
4 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
5 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
2 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
3 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
4 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
5 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
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: TL5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TL5 1 1
2 TLM 0.651163 0.928571
3 TL6 0.458333 0.962963
Similar Ligands (3D)
Ligand no: 1; Ligand: TL5; Similar ligands found: 44
No: Ligand Similarity coefficient
1 TLE 0.9510
2 XK0 0.9291
3 TLG 0.9279
4 NHT 0.9092
5 TLJ 0.9085
6 FSA 0.9048
7 NB1 0.9025
8 KYN 0.8965
9 N2Y 0.8925
10 GCO 0.8869
11 S8D 0.8865
12 IAG 0.8860
13 JXQ 0.8858
14 TB8 0.8806
15 22F 0.8803
16 I2E 0.8785
17 ZIP 0.8784
18 3IP 0.8764
19 CS2 0.8761
20 3H2 0.8758
21 NBB 0.8715
22 ZYC 0.8711
23 BDI 0.8705
24 TCC 0.8697
25 DAH 0.8682
26 IOP 0.8680
27 FER 0.8674
28 JD7 0.8669
29 A6H 0.8658
30 ZEA 0.8655
31 KG1 0.8642
32 TCL 0.8640
33 OSB 0.8633
34 JF1 0.8629
35 EXY 0.8629
36 TYR 0.8620
37 DCN 0.8620
38 LL2 0.8605
39 N7I 0.8597
40 EXR 0.8576
41 JPB 0.8569
42 4WF 0.8556
43 HLP 0.8553
44 PLR 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VBA; Ligand: P4T; 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: 2vba.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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