Receptor
PDB id Resolution Class Description Source Keywords
2aqb 2.19 Å EC: 2.3.1.41 STRUCTURE-ACTIVITY RELATIONSHIPS AT THE 5-POSITION OF THIOLA AN INTACT 5(R)-ISOPRENE UNIT IS REQUIRED FOR ACTIVITY AGAINC ONDENSING ENZYMES FROM MYCOBACTERIUM TUBERCULOSIS AND ESCHCO LI ESCHERICHIA COLI FABB-LIGAND ACTIVE-SITE COMPLEX TRANSFERASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS AT THE 5-POSITION THIOLACTOMYCIN: AN INTACT (5R)-ISOPRENE UNIT IS REQ ACTIVITY AGAINST THE CONDENSING ENZYMES FROM MYCOBA TUBERCULOSIS AND ESCHERICHIA COLI J.MED.CHEM. V. 49 159 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TL6 A:600;
B:601;
D:602;
 Valid;
Valid;
Valid;
 none;
none;
none;
 ic50 = 500 uM
196.266 C10 H12 O2 S CC1=C...
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: TL6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TL6 1 1
2 TLM 0.533333 0.964286
3 TL5 0.458333 0.962963
Similar Ligands (3D)
Ligand no: 1; Ligand: TL6; Similar ligands found: 160
No: Ligand Similarity coefficient
1 2LT 1.0000
2 TLE 0.9412
3 263 0.9201
4 LDP 0.9097
5 KG1 0.9059
6 TLG 0.9050
7 HPT 0.9047
8 AEH 0.9039
9 42J 0.9038
10 F06 0.9030
11 F1P 0.9020
12 SR1 0.9016
13 TSS 0.9016
14 H7Y 0.9010
15 SDD 0.8978
16 3C4 0.8973
17 61M 0.8963
18 PRA 0.8963
19 M6P 0.8955
20 ASC 0.8949
21 EMZ 0.8948
22 ISD 0.8946
23 TLJ 0.8943
24 LSQ 0.8922
25 LT1 0.8918
26 3H2 0.8913
27 LYL 0.8907
28 268 0.8906
29 L21 0.8902
30 NHT 0.8897
31 X1P 0.8895
32 APS 0.8893
33 LNR 0.8891
34 F34 0.8880
35 PLP 0.8879
36 ARP 0.8875
37 FER 0.8866
38 G6P 0.8866
39 NFM 0.8865
40 GLO 0.8865
41 EV0 0.8863
42 GC3 0.8858
43 TAG 0.8855
44 RP5 0.8851
45 N7I 0.8847
46 BPW 0.8845
47 P7Y 0.8843
48 9BF 0.8838
49 TNX 0.8830
50 NGT 0.8828
51 DAH 0.8827
52 PLR 0.8818
53 XQI 0.8818
54 3RI 0.8818
55 OSB 0.8816
56 B41 0.8814
57 B2J 0.8813
58 0QW 0.8805
59 JZ4 0.8794
60 CIY 0.8791
61 BG6 0.8786
62 E1P 0.8780
63 BSX 0.8778
64 YPN 0.8777
65 AFR 0.8776
66 HSX 0.8775
67 3LJ 0.8773
68 NDG 0.8769
69 LYS 0.8765
70 TYE 0.8764
71 ABF 0.8755
72 NAG 0.8753
73 DEW 0.8753
74 KYN 0.8750
75 XYH 0.8749
76 6HP 0.8746
77 QH3 0.8745
78 CS2 0.8743
79 FEH 0.8741
80 DHC 0.8741
81 4FA 0.8738
82 IOP 0.8738
83 AC2 0.8734
84 ARG 0.8733
85 YRL 0.8730
86 SOE 0.8730
87 264 0.8729
88 CLU 0.8729
89 MMS 0.8725
90 AEF 0.8725
91 GLC 0.8722
92 ONH 0.8720
93 DHY 0.8716
94 SYG 0.8714
95 327 0.8711
96 AMR 0.8705
97 NB1 0.8699
98 261 0.8690
99 K3Q 0.8690
100 HCI 0.8687
101 BDF 0.8685
102 2LP 0.8683
103 TB8 0.8672
104 57O 0.8672
105 RNT 0.8671
106 RNS 0.8669
107 I2E 0.8666
108 AX3 0.8666
109 NGW 0.8665
110 JVA 0.8663
111 RBJ 0.8660
112 JXK 0.8656
113 TZM 0.8654
114 SRO 0.8653
115 9F8 0.8652
116 KP6 0.8650
117 NZ9 0.8649
118 4HP 0.8649
119 40F 0.8649
120 GRF 0.8646
121 M1P 0.8645
122 GCO 0.8644
123 JF1 0.8642
124 M3C 0.8641
125 LTN 0.8638
126 C5A 0.8633
127 S7G 0.8628
128 TRP 0.8627
129 BY5 0.8623
130 FRU 0.8619
131 IYR 0.8617
132 IOS 0.8615
133 PXP 0.8614
134 IAC 0.8613
135 PMP 0.8611
136 HC4 0.8610
137 SSB 0.8609
138 J0Z 0.8606
139 NGO 0.8606
140 AAN 0.8594
141 CEE 0.8592
142 56D 0.8586
143 MLZ 0.8585
144 BGP 0.8584
145 S0W 0.8583
146 3IL 0.8582
147 RM1 0.8578
148 3VX 0.8573
149 FA1 0.8567
150 CIT 0.8562
151 FA3 0.8561
152 GAL 0.8557
153 3AL 0.8549
154 NBV 0.8548
155 PEL 0.8543
156 GLA 0.8537
157 PPY 0.8530
158 A3M 0.8522
159 BM3 0.8522
160 S3C 0.8508
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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