Receptor
PDB id Resolution Class Description Source Keywords
6BU1 1.58 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-BR-3-OH-PHENYLDIKETOACID MYCOBACTERIUM TUBERCULOSIS ACETYLTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSFERASE TRANSFERASE-TRANSFERASE INHCOMPLEX
Ref.: ANION-PI INTERACTIONS IN COMPUTER-AIDED DRUG DESIGN MODELING THE INHIBITION OF MALATE SYNTHASE BY PHENY ACIDS. J CHEM INF MODEL V. 58 2085 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:804;
A:801;
A:802;
A:803;
 Invalid;
Part of Protein;
Invalid;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
E9S A:805;
 Valid;
 none;
 ic50 = 0.06 uM
287.064 C10 H7 Br O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6C6O 2.3 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-BR-4-OH-PHENYLDIKETOACID MYCOBACTERIUM TUBERCULOSIS ACETYLTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSFERASE TRANSFERASE-TRANSFERASE INHCOMPLEX
Ref.: ANION-PI INTERACTIONS IN COMPUTER-AIDED DRUG DESIGN MODELING THE INHIBITION OF MALATE SYNTHASE BY PHENY ACIDS. J CHEM INF MODEL V. 58 2085 2018
Members (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BU1 ic50 = 0.06 uM E9S C10 H7 Br O5 c1cc(c(c(c....
2 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
3 6C8P ic50 = 0.2 uM EQA C10 H7 F O4 c1ccc(c(c1....
4 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
5 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
6 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
7 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
8 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
9 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
10 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
11 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
12 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
13 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
14 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
15 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
16 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
17 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
18 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
19 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
20 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
21 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
22 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
23 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
24 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
25 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
26 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
27 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
28 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
29 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
30 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
31 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
32 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
33 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
34 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BU1 ic50 = 0.06 uM E9S C10 H7 Br O5 c1cc(c(c(c....
2 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
3 6C8P ic50 = 0.2 uM EQA C10 H7 F O4 c1ccc(c(c1....
4 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
5 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
6 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
7 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
8 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
9 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
10 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
11 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
12 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
13 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
14 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
15 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
16 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BU1 ic50 = 0.06 uM E9S C10 H7 Br O5 c1cc(c(c(c....
2 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
3 6C8P ic50 = 0.2 uM EQA C10 H7 F O4 c1ccc(c(c1....
4 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
5 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
6 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
7 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
8 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
9 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
10 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
11 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
12 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
13 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
14 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
15 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
16 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
17 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
18 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
19 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
20 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
21 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
22 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
23 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
24 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
25 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
26 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
27 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
28 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
29 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
30 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
31 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
32 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
33 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
34 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
35 1D8C - SOR C6 H14 O6 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E9S; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 E9S 1 1
2 ENG 0.433962 1
3 EQA 0.431373 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: E9S; Similar ligands found: 406
No: Ligand Similarity coefficient
1 GZV 0.9690
2 GXD 0.9541
3 D1Y 0.9539
4 GXG 0.9513
5 XI7 0.9500
6 KYN 0.9495
7 5M2 0.9333
8 BVS 0.9323
9 AUV 0.9294
10 3XH 0.9271
11 5LI 0.9248
12 CTE 0.9234
13 P1J 0.9221
14 5ER 0.9212
15 Q4G 0.9196
16 EAJ 0.9183
17 FCD 0.9179
18 11X 0.9171
19 3GV 0.9163
20 A4V 0.9133
21 DBS 0.9129
22 4OG 0.9129
23 TRP 0.9126
24 B5A 0.9119
25 CBE 0.9114
26 G30 0.9112
27 YE6 0.9108
28 ZIQ 0.9104
29 PLP 0.9097
30 DAH 0.9094
31 ZEA 0.9092
32 IQQ 0.9090
33 6L6 0.9084
34 6J5 0.9081
35 XEV 0.9079
36 7PJ 0.9069
37 TOH 0.9065
38 Q5M 0.9059
39 H4B 0.9057
40 JOV 0.9055
41 L5D 0.9055
42 LZ5 0.9052
43 CMU 0.9050
44 5AD 0.9041
45 LR2 0.9041
46 1SF 0.9040
47 BZQ 0.9026
48 PMP 0.9024
49 G14 0.9022
50 3IP 0.9016
51 0X2 0.9011
52 1YO 0.9010
53 G6P 0.9010
54 TB8 0.9007
55 H2B 0.9004
56 KF5 0.9004
57 P2L 0.8999
58 EXG 0.8999
59 HA6 0.8997
60 HHV 0.8997
61 AC2 0.8990
62 H35 0.8990
63 S46 0.8988
64 MW5 0.8983
65 3IB 0.8980
66 AOY 0.8979
67 3VW 0.8976
68 GNW 0.8976
69 YOF 0.8974
70 96Z 0.8973
71 M6P 0.8968
72 ITW 0.8967
73 0ON 0.8965
74 BSA 0.8962
75 EQW 0.8958
76 9JT 0.8956
77 OSB 0.8955
78 CUH 0.8955
79 TOM 0.8955
80 5C1 0.8954
81 6MW 0.8951
82 848 0.8948
83 PLR 0.8948
84 1ER 0.8946
85 EXL 0.8944
86 ONZ 0.8943
87 4Z9 0.8931
88 NK5 0.8929
89 API 0.8927
90 XYP XIF 0.8926
91 4ZF 0.8926
92 FC2 0.8925
93 1Q4 0.8923
94 NFK 0.8923
95 PQT 0.8920
96 0QA 0.8918
97 3LJ 0.8915
98 0OY 0.8912
99 QUB 0.8910
100 EMU 0.8908
101 MMS 0.8908
102 1PS 0.8905
103 DE7 0.8900
104 ELH 0.8899
105 MD6 0.8898
106 HBI 0.8897
107 CC5 0.8896
108 49P 0.8895
109 4Z1 0.8893
110 28A 0.8890
111 TCR 0.8887
112 LFQ 0.8886
113 0QV 0.8886
114 ZRK 0.8886
115 PXP 0.8885
116 D1G 0.8882
117 6HO 0.8882
118 RNK 0.8882
119 0SY 0.8882
120 BG6 0.8880
121 LTN 0.8879
122 C0H 0.8878
123 AX4 0.8876
124 2KU 0.8874
125 C0W 0.8870
126 D2G 0.8870
127 VBC 0.8870
128 2L1 0.8869
129 1ZC 0.8867
130 FF2 0.8867
131 XIF XYP 0.8867
132 4AB 0.8866
133 DTE 0.8866
134 IYR 0.8865
135 4FP 0.8863
136 8Y7 0.8862
137 LI4 0.8862
138 TR7 0.8862
139 XCG 0.8861
140 5TO 0.8860
141 B21 0.8860
142 3TC 0.8860
143 5F8 0.8858
144 FT6 0.8856
145 1QV 0.8856
146 ZYW 0.8855
147 3M8 0.8854
148 CUQ 0.8852
149 6C5 0.8849
150 CHQ 0.8848
151 0FR 0.8848
152 DTR 0.8848
153 5VU 0.8847
154 3VQ 0.8846
155 2LT 0.8844
156 L12 0.8844
157 1XS 0.8841
158 ALN 0.8840
159 FWD 0.8840
160 3IL 0.8839
161 QKU 0.8838
162 ZZA 0.8838
163 XYP XDN 0.8837
164 XDN XYP 0.8837
165 61M 0.8836
166 7PS 0.8835
167 I2E 0.8834
168 OA1 0.8834
169 EYJ 0.8833
170 ZEZ 0.8832
171 0NX 0.8828
172 TPM 0.8826
173 ZYV 0.8826
174 7AP 0.8824
175 ZZ2 0.8823
176 5B2 0.8823
177 ZIP 0.8822
178 92O 0.8822
179 AV4 0.8821
180 CG 0.8820
181 3L1 0.8820
182 FUZ 0.8818
183 NAL 0.8818
184 WCU 0.8817
185 5CK 0.8817
186 B2E 0.8817
187 NIY 0.8814
188 C4E 0.8814
189 D9Z 0.8812
190 A5P 0.8812
191 S7V 0.8811
192 TMG 0.8809
193 28B 0.8809
194 2D2 0.8808
195 DHC 0.8808
196 IOS 0.8806
197 S0D 0.8804
198 XIL 0.8804
199 XDL XYP 0.8804
200 D8Q 0.8803
201 5PV 0.8803
202 5WN 0.8802
203 4R1 0.8801
204 ERZ 0.8801
205 N18 0.8800
206 X48 0.8798
207 2J5 0.8796
208 BP7 0.8795
209 BRH 0.8795
210 0LO 0.8794
211 TJM 0.8794
212 SB9 0.8793
213 GHQ 0.8792
214 ZYC 0.8792
215 FY8 0.8792
216 5FL 0.8791
217 8CC 0.8790
218 JF5 0.8790
219 5S9 0.8790
220 NEU 0.8790
221 S1D 0.8788
222 0XR 0.8788
223 TIA 0.8788
224 27K 0.8787
225 IOP 0.8787
226 MPP 0.8785
227 7EH 0.8785
228 FER 0.8784
229 WV7 0.8783
230 KWB 0.8782
231 RVE 0.8782
232 6WR 0.8781
233 9E3 0.8781
234 9F8 0.8779
235 M7P 0.8777
236 EYY 0.8777
237 4GU 0.8777
238 3D8 0.8775
239 7VY 0.8774
240 JSX 0.8774
241 S8G 0.8771
242 BIO 0.8771
243 M01 0.8771
244 AMR 0.8769
245 AX5 0.8769
246 68B 0.8768
247 SB7 0.8768
248 5E5 0.8768
249 LVP 0.8767
250 B41 0.8767
251 P93 0.8766
252 3AK 0.8762
253 CWD 0.8761
254 AEY 0.8761
255 N1E 0.8760
256 2FX 0.8758
257 4G2 0.8756
258 A51 0.8755
259 EV2 0.8753
260 3VX 0.8753
261 HL6 0.8750
262 47V 0.8749
263 Q9T 0.8747
264 X6W 0.8744
265 N9J 0.8744
266 PZP 0.8743
267 2P3 0.8741
268 HVE 0.8740
269 XYP AHR 0.8737
270 KCH 0.8736
271 WA2 0.8735
272 JCZ 0.8733
273 37E 0.8732
274 ARJ 0.8731
275 GZ2 0.8731
276 6Q3 0.8731
277 DXK 0.8731
278 LL1 0.8730
279 7ZL 0.8729
280 GJK 0.8727
281 NOC 0.8725
282 4AU 0.8724
283 78Y 0.8724
284 1A7 0.8722
285 XYS XYS 0.8721
286 92G 0.8720
287 2QU 0.8720
288 0K7 0.8719
289 3C5 0.8718
290 AUY 0.8717
291 C0Y 0.8716
292 Q2S 0.8715
293 ODK 0.8715
294 4FF 0.8714
295 NQ7 0.8714
296 5TZ 0.8711
297 M6D 0.8711
298 KMY 0.8710
299 MQR 0.8709
300 KPV 0.8709
301 6C9 0.8708
302 6FB 0.8707
303 GO2 0.8705
304 BSV 0.8705
305 RCM 0.8705
306 L1T 0.8703
307 5F5 0.8703
308 P4T 0.8702
309 G1N 0.8701
310 9BF 0.8700
311 QIV 0.8696
312 833 0.8694
313 RKV 0.8694
314 RA7 0.8693
315 L2K 0.8691
316 TIZ 0.8691
317 F63 0.8690
318 FHV 0.8687
319 1BW 0.8686
320 67Y 0.8685
321 D6G 0.8684
322 F40 0.8682
323 L15 0.8681
324 M83 0.8681
325 D3G 0.8679
326 GO8 0.8676
327 LVD 0.8676
328 ZRL 0.8674
329 PE2 0.8674
330 363 0.8670
331 DIH 0.8670
332 Y3L 0.8669
333 C53 0.8668
334 MBP 0.8666
335 BWD 0.8665
336 MP5 0.8664
337 DA3 0.8663
338 0DF 0.8663
339 NFZ 0.8663
340 BXS 0.8662
341 SJK 0.8662
342 SOJ 0.8661
343 4BX 0.8660
344 2JX 0.8660
345 0RY 0.8659
346 5V7 0.8658
347 M02 0.8657
348 A9B 0.8656
349 QME 0.8655
350 2UD 0.8655
351 2GQ 0.8655
352 5I5 0.8653
353 4AF 0.8651
354 NWD 0.8651
355 JF8 0.8650
356 7L4 0.8648
357 PMM 0.8648
358 6C4 0.8646
359 94X 0.8640
360 OLU 0.8640
361 TYP 0.8639
362 0OK 0.8637
363 YZM 0.8637
364 XRS 0.8637
365 A7Q 0.8636
366 HWH 0.8635
367 F18 0.8634
368 5P3 0.8634
369 LDC 0.8633
370 P4L 0.8627
371 GB4 0.8624
372 PUE 0.8623
373 6FG 0.8623
374 LLT 0.8617
375 9VZ 0.8617
376 4FE 0.8616
377 F1P 0.8615
378 QR2 0.8614
379 GA2 0.8613
380 6DQ 0.8610
381 HRM 0.8609
382 5NN 0.8606
383 PHQ DAL 0.8604
384 EGV 0.8603
385 0UL 0.8598
386 AVX 0.8595
387 ARP 0.8590
388 U4J 0.8590
389 P7V 0.8587
390 4CN 0.8585
391 3SU 0.8582
392 BZM 0.8580
393 QC1 0.8572
394 V2Z 0.8570
395 3H2 0.8569
396 5CQ 0.8568
397 WLH 0.8565
398 IMH 0.8565
399 56Q 0.8561
400 ZHA 0.8555
401 N91 0.8543
402 5JT 0.8540
403 Z70 0.8533
404 JCQ 0.8527
405 9VQ 0.8518
406 VM1 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C6O; Ligand: ENG; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6c6o.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z OXL 5.01475
2 4L9Z OXL 5.01475
3 4L9Z OXL 5.01475
4 4L9Z OXL 5.01475
APoc FAQ
Feedback