Receptor
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 AMINO-THIAZOLE INHIBITOR ESCHERICHIA COLI CYTOPLASM ANTIBIOTIC TRANSFERASE AMINO-THIAZOLE ACYLTRANSFERASE LIPID SYNTHESIS FATTY ACID SYNTHESIS FATTY ACID BIOSYNTHESIS
Ref.: STRUCTURE-ASSISTED DISCOVERY OF AN AMINOTHIAZOLE DERIVATIVE AS A LEAD MOLECULE FOR INHIBITION OF BACTERIAL FATTY-ACID SYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 63 1208 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P4T A:1405;
Valid;
none;
Kd = 25 uM
232.301 C12 H12 N2 O S Cc1c(...
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 AMINO-THIAZOLE INHIBITOR ESCHERICHIA COLI CYTOPLASM ANTIBIOTIC TRANSFERASE AMINO-THIAZOLE ACYLTRANSFERASE LIPID SYNTHESIS FATTY ACID SYNTHESIS FATTY ACID BIOSYNTHESIS
Ref.: STRUCTURE-ASSISTED DISCOVERY OF AN AMINOTHIAZOLE DERIVATIVE AS A LEAD MOLECULE FOR INHIBITION OF BACTERIAL FATTY-ACID 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 6 families.
1 1FJ4 ic50 = 25 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 Kd = 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 6 families.
1 1FJ4 ic50 = 25 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 Kd = 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 (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: P4T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P4T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VBA; Ligand: P4T; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 2vba.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CYB TYR 0.03382 0.40109 1.23839
2 2VO4 4NM 0.03361 0.41733 1.36986
3 4UP4 GAL NAG 0.02051 0.4084 1.74564
4 5LNQ CAA 0.002409 0.40714 2.21675
5 4WCX ALA 0.01488 0.40201 2.21675
6 1LCF OXL 0.0367 0.40167 2.21675
7 4FMS BDP 0.01903 0.41465 2.267
8 4K91 SIN 0.01042 0.44736 2.31214
9 2CBZ ATP 0.00367 0.45667 2.95359
10 5GVR LMR 0.01852 0.41832 2.99145
11 1TV5 N8E 0.01897 0.42124 3.20197
12 5H6S HDH 0.01022 0.43178 3.44828
13 3B9Q MLI 0.02085 0.42576 3.97351
14 5N1X 8HH 0.04138 0.43118 4.23729
15 3DFR MTX 0.01648 0.40561 4.32099
16 5M0T AKG 0.01976 0.41827 4.42177
17 5MG2 7M8 0.006995 0.4325 5.10949
18 2WYA HMG 0.007262 0.40129 5.41872
19 4JBL MET 0.01696 0.41727 5.60472
20 3BU1 HSM 0.0145 0.41311 6.08108
21 5VQ4 HCA 0.02949 0.40549 6.89655
22 2VOH CIT 0.0463 0.40271 7.00637
23 5EOO CIT 0.03478 0.40105 7.92453
24 1UZ4 IFL 0.03315 0.40379 8.37438
25 5NE2 DGL 0.001008 0.47671 8.99281
26 3LRE ADP 0.03078 0.4093 11.2676
27 1GXU 2HP 0.01398 0.42285 14.2857
28 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02332 0.40193 14.2857
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