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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 (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
5 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
6 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
7 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
8 4C6X Ki = 175 uM TLM C11 H14 O2 S CC1=C([C@@....
9 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
10 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
11 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
12 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
13 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
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 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
17 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
18 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
19 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
20 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
21 1FJ4 ic50 = 25 uM TLM C11 H14 O2 S CC1=C([C@@....
22 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
23 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
24 2AQB Kd = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
25 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 with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 2vba.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4N4J HG1 1.23153
2 2CYB TYR 1.23839
3 2AWN ADP 1.31234
4 2VO4 4NM 1.36986
5 4DFU QUE 1.5528
6 4UP4 GAL NAG 1.74564
7 5M60 BGC 1.97044
8 5LNQ CAA 2.21675
9 4WCX ALA 2.21675
10 1LCF OXL 2.21675
11 4FMS BDP 2.267
12 4K91 SIN 2.31214
13 3ENG CBI 2.8169
14 5LJW ANP 2.88184
15 1KZL CRM 2.88462
16 2CBZ ATP 2.95359
17 5GVR LMR 2.99145
18 1SZO CAX 3.11284
19 5YBL AKG 3.18471
20 2CFC KPC 3.2
21 1TV5 N8E 3.20197
22 4CP8 MLI 3.20197
23 5T96 79J 3.21637
24 1W7F ICT 3.25733
25 5H6S HDH 3.44828
26 3IHB GLU 3.44828
27 5NLM IOS 3.44828
28 3T7V MD0 3.71429
29 2ZFZ ARG 3.79747
30 1OGX EQU 3.81679
31 3X27 TRP 3.8806
32 3B9Q MLI 3.97351
33 2WGV CIT 4.03226
34 3CQO FUC 4.09556
35 4LED XXR 4.10448
36 3G2Y GF4 4.18251
37 6DF7 G9V 4.19162
38 5N1X 8HH 4.23729
39 3ZO7 K6H 4.25532
40 3DFR MTX 4.32099
41 5M0T AKG 4.42177
42 2BDG PBZ 4.4843
43 5XOY LYS 4.55764
44 3WKX FUB 4.6798
45 1IXE CIT 4.77454
46 4NTO 1PW 4.83092
47 4U00 ADP 4.91803
48 3ZVS MLI 5
49 6E0D XXX 5.10638
50 5MG2 7M8 5.10949
51 6GR0 F8W 5.17241
52 2WYA HMG 5.41872
53 4JBL MET 5.60472
54 4C1K PEP 5.72519
55 3KO0 TFP 5.94059
56 3BU1 HSM 6.08108
57 3SAO NKN 6.25
58 5EW9 5VC 6.64207
59 5MB4 NDG 6.73317
60 5MB4 NAG 6.73317
61 2OEM 1AE 6.89655
62 3U7Q HCA 6.89655
63 2VOH CIT 7.00637
64 5EOO CIT 7.92453
65 1RTF BEN 7.93651
66 1UZ4 IFL 8.37438
67 1C5C TK4 8.83721
68 5NE2 DGL 8.99281
69 5HWO HMG 9.1133
70 1T36 ORN 9.85222
71 5WBF LAC 10.7407
72 2JIG PD2 11.1607
73 3LRE ADP 11.2676
74 1GXU 2HP 14.2857
75 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 14.2857
76 1A0J BEN 14.3498
77 3KIH GDL 14.433
78 6F5U CQN 17.2619
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