Receptor
PDB id Resolution Class Description Source Keywords
2WGE 1.8 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF KASA OF MYCOBACTERIUM TUBERCULOSIS WITH BOUND TLM MYCOBACTERIUM TUBERCULOSIS BETA KETOACYL SYNTHASE I THIOLACTOMYCIN CYTOPLASM TRANSFERASE ACYLTRANSFERASE LIPID SYNTHESIS FATTY ACID BIOSYNTHESIS
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS KASA SHOW MODE OF ACTION WITHIN CELL WALL BIOSYNTHESIS AND ITS INHIBITION BY THIOLACTOMYCIN STRUCTURE V. 17 1004 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1417;
A:1418;
A:1419;
A:1420;
A:1421;
A:1422;
A:1425;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IPA A:1423;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
NA A:1426;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
TLM A:1424;
 Valid;
 none;
 submit data
210.293 C11 H14 O2 S CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LD8 2.13 Å EC: 2.3.1.41 GSK3011724A COCRYSTALLISED WITH MYCOBACTERIUM TUBERCULOSIS H MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) INHIBITOR COMPLEX KASA MYCOBACTERIUM TUBERCULOSIS TRANSF
Ref.: IDENTIFICATION OF KASA AS THE CELLULAR TARGET OF AN ANTI-TUBERCULAR SCAFFOLD. NAT COMMUN V. 7 12581 2016
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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@....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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@....
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: TLM; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 TLM 1 1
2 TL5 0.651163 0.928571
3 TLG 0.608696 0.903226
4 TLE 0.595745 0.875
5 TLJ 0.56 0.8
6 TL6 0.533333 0.964286
7 TLH 0.528302 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: TLM; Similar ligands found: 270
No: Ligand Similarity coefficient
1 X1P 0.9189
2 61M 0.9133
3 LNR 0.9105
4 505 0.9102
5 S8D 0.9094
6 DTR 0.9091
7 XYH 0.9084
8 3C4 0.9083
9 EXR 0.9062
10 QH3 0.9062
11 YOF 0.9061
12 DHY 0.9061
13 DAH 0.9059
14 TZM 0.9051
15 MMS 0.9033
16 NHT 0.9020
17 KYN 0.9013
18 ASC 0.9010
19 56D 0.9001
20 JF1 0.9000
21 SBK 0.8995
22 3IL 0.8992
23 CS2 0.8982
24 GCO 0.8962
25 A3M 0.8961
26 H4E 0.8961
27 IOP 0.8956
28 CFA 0.8951
29 GC3 0.8949
30 I2E 0.8949
31 C2Y 0.8939
32 JVA 0.8937
33 NB1 0.8937
34 N9J 0.8935
35 PLR 0.8933
36 ALE 0.8932
37 HJH 0.8930
38 CMU 0.8930
39 HSX 0.8924
40 NGW 0.8918
41 NGT 0.8918
42 67Y 0.8917
43 JRB 0.8904
44 GNW 0.8901
45 ARP 0.8901
46 LTN 0.8895
47 2LT 0.8890
48 TRP 0.8890
49 3AL 0.8890
50 AMQ 0.8889
51 9F8 0.8889
52 GLR 0.8888
53 8XL 0.8887
54 PLP 0.8884
55 F1P 0.8882
56 7Q1 0.8882
57 HPT 0.8881
58 PPY 0.8880
59 9UL 0.8880
60 RP5 0.8874
61 KG1 0.8873
62 XDK 0.8872
63 QUS 0.8871
64 OSB 0.8861
65 F34 0.8858
66 CH8 0.8857
67 B41 0.8856
68 APS 0.8855
69 L21 0.8849
70 SHI 0.8848
71 IYR 0.8847
72 6J9 0.8845
73 MJ5 0.8845
74 PH3 0.8845
75 PO6 0.8842
76 DEW 0.8840
77 M1P 0.8839
78 CLU 0.8837
79 XQI 0.8833
80 IOS 0.8832
81 4WF 0.8831
82 ICT 0.8829
83 F06 0.8827
84 A6H 0.8826
85 S2P 0.8824
86 5HY 0.8824
87 NQH 0.8822
88 FPL 0.8821
89 FWD 0.8820
90 NDG 0.8820
91 SDD 0.8817
92 LDP 0.8816
93 069 0.8812
94 TSS 0.8804
95 NVU 0.8802
96 G6P 0.8801
97 CWD 0.8801
98 FER 0.8800
99 GZ2 0.8799
100 B40 0.8797
101 K2Q 0.8796
102 SQV 0.8796
103 1A7 0.8793
104 MXD 0.8792
105 42J 0.8792
106 848 0.8790
107 LL2 0.8789
108 1BN 0.8787
109 DXG 0.8787
110 PHE 0.8781
111 LIP 0.8779
112 BZQ 0.8778
113 AKG 0.8774
114 NAG 0.8773
115 HFA 0.8771
116 AM1 0.8771
117 BWD 0.8770
118 EXD 0.8769
119 RLG 0.8769
120 ISD 0.8764
121 THM 0.8764
122 MPP 0.8763
123 IAC 0.8761
124 HNL 0.8759
125 B4O 0.8759
126 X48 0.8758
127 TNX 0.8756
128 GRF 0.8753
129 BRH 0.8753
130 9BF 0.8752
131 HL4 0.8749
132 M6H 0.8749
133 7QS 0.8744
134 STT 0.8743
135 M5E 0.8743
136 TB8 0.8736
137 SOR 0.8735
138 NIY 0.8734
139 NFA 0.8734
140 LSQ 0.8733
141 3RI 0.8732
142 DUR 0.8732
143 BPW 0.8728
144 CIY 0.8726
145 3LJ 0.8726
146 FTV 0.8724
147 M6P 0.8723
148 PMP 0.8723
149 NGO 0.8722
150 DIR 0.8722
151 3H2 0.8721
152 3B4 0.8720
153 3IP 0.8720
154 BP7 0.8719
155 E1P 0.8717
156 5JT 0.8714
157 6HP 0.8711
158 PXP 0.8711
159 IWD 0.8710
160 2UB 0.8708
161 HXY 0.8707
162 LYL 0.8703
163 BG6 0.8702
164 ARG 0.8702
165 BGP 0.8701
166 N7I 0.8698
167 AAN 0.8697
168 HA5 0.8695
169 BPY 0.8695
170 DCZ 0.8694
171 G1P 0.8693
172 3QO 0.8693
173 AC2 0.8692
174 S7G 0.8691
175 1F1 0.8690
176 TAG 0.8688
177 JF2 0.8684
178 6TZ 0.8683
179 DTY 0.8683
180 JV4 0.8679
181 GDE 0.8678
182 5NI 0.8678
183 BY5 0.8676
184 7WR 0.8675
185 SRO 0.8672
186 ABF 0.8670
187 MSR 0.8669
188 BNF 0.8668
189 AX3 0.8668
190 GLO 0.8667
191 45L 0.8667
192 CXH 0.8667
193 BM3 0.8662
194 RUY 0.8662
195 IPD 0.8660
196 ENO 0.8659
197 8VR 0.8659
198 LT1 0.8657
199 N2Z 0.8657
200 E9P 0.8656
201 NPA 0.8655
202 DPN 0.8655
203 HWD 0.8653
204 9R5 0.8652
205 K3Q 0.8651
206 LJ3 0.8650
207 PYU 0.8649
208 R1P 0.8647
209 PRA 0.8642
210 KTA 0.8641
211 M1Z 0.8640
212 SR1 0.8640
213 0OP 0.8635
214 GPM 0.8635
215 HJ8 0.8634
216 P58 0.8633
217 M3Q 0.8633
218 4FP 0.8630
219 DQA 0.8630
220 N1E 0.8630
221 EYV 0.8629
222 A4V 0.8629
223 R2P 0.8629
224 M02 0.8629
225 DHC 0.8629
226 CTE 0.8625
227 268 0.8623
228 57O 0.8622
229 3VX 0.8622
230 TYR 0.8619
231 C82 0.8619
232 ICB 0.8618
233 EV0 0.8614
234 PQT 0.8613
235 OTR 0.8612
236 GVG 0.8612
237 ZZZ 0.8609
238 QMS 0.8606
239 GLU 0.8605
240 BZE 0.8599
241 OHP 0.8597
242 YPN 0.8590
243 HQJ 0.8590
244 CIT 0.8590
245 40F 0.8582
246 HCI 0.8581
247 DE3 0.8580
248 2K8 0.8578
249 QIC 0.8578
250 258 0.8569
251 TYE 0.8567
252 NOK 0.8567
253 HHH 0.8565
254 NCT 0.8564
255 GFP 0.8563
256 CIP 0.8562
257 BNL 0.8560
258 ESI 0.8557
259 TYC 0.8556
260 PAC 0.8556
261 5F5 0.8554
262 TYL 0.8552
263 E7S 0.8552
264 6NT 0.8551
265 UFV 0.8548
266 MIL 0.8542
267 JXQ 0.8538
268 MAJ 0.8536
269 ZYW 0.8521
270 DHK 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LD8; Ligand: 6U5; 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: 5ld8.bio1) has 92 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LD8; Ligand: 6U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ld8.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
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