Receptor
PDB id Resolution Class Description Source Keywords
6BA7 2.5 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-CL-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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D1Y A:802;
 Valid;
 none;
 ic50 = 0.007 uM
242.613 C10 H7 Cl O5 c1cc(...
MG A:801;
A:803;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
2 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
3 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
4 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
5 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
6 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
7 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
8 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
9 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
10 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
11 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
12 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
13 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
14 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
15 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
16 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
17 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
18 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
19 1D8C - SOR C6 H14 O6 C([C@@H]([....
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: D1Y; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 D1Y 1 1
2 ENG 0.5625 0.933333
3 BQ4 0.411765 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: D1Y; Similar ligands found: 461
No: Ligand Similarity coefficient
1 EQA 0.9725
2 BVS 0.9645
3 E9S 0.9539
4 GXD 0.9501
5 S1D 0.9468
6 GXG 0.9460
7 1SF 0.9458
8 4EU 0.9451
9 KYN 0.9414
10 DUR 0.9413
11 XI7 0.9410
12 AUV 0.9384
13 5M2 0.9374
14 0K7 0.9374
15 VBC 0.9363
16 CUT 0.9351
17 1FL 0.9349
18 4Z1 0.9347
19 FT6 0.9343
20 22F 0.9315
21 SOJ 0.9301
22 TRP 0.9300
23 848 0.9281
24 DCZ 0.9275
25 JSX 0.9246
26 8OB 0.9244
27 GZV 0.9242
28 5C1 0.9241
29 27M 0.9233
30 3TC 0.9232
31 3GV 0.9229
32 8OE 0.9228
33 FCD 0.9215
34 6WR 0.9214
35 4OG 0.9209
36 9JT 0.9200
37 AMR 0.9196
38 LLT 0.9194
39 4FP 0.9193
40 U4J 0.9186
41 TCC 0.9185
42 DCN 0.9184
43 DBE 0.9183
44 AWE 0.9178
45 LTT 0.9178
46 YTZ 0.9157
47 27K 0.9145
48 96Z 0.9139
49 CUH 0.9137
50 1ER 0.9126
51 PLP 0.9124
52 HWD 0.9120
53 SFY 0.9110
54 DBS 0.9106
55 TB8 0.9105
56 EAJ 0.9103
57 YE6 0.9100
58 IQQ 0.9099
59 THM 0.9089
60 9VZ 0.9089
61 ENO 0.9082
62 4Z9 0.9081
63 HMZ 0.9080
64 3IB 0.9078
65 1AJ 0.9072
66 S0F 0.9071
67 HA6 0.9070
68 Q4G 0.9066
69 TCR 0.9064
70 3IP 0.9061
71 BZQ 0.9061
72 92G 0.9061
73 LR2 0.9059
74 5F8 0.9058
75 C0W 0.9057
76 AVA 0.9055
77 ZIQ 0.9052
78 EXL 0.9052
79 DTY 0.9051
80 TPM 0.9050
81 PYU 0.9049
82 ETV 0.9047
83 MJ5 0.9047
84 TOH 0.9046
85 5FL 0.9045
86 MP5 0.9044
87 DAH 0.9044
88 6C5 0.9039
89 11X 0.9037
90 XIF XYP 0.9036
91 H35 0.9035
92 WV7 0.9034
93 0OY 0.9034
94 FWD 0.9033
95 XYP XIF 0.9028
96 TR7 0.9025
97 EQW 0.9023
98 A7Q 0.9021
99 CUQ 0.9015
100 LTN 0.9013
101 0QA 0.9013
102 5S9 0.9008
103 9F8 0.9007
104 PMP 0.9007
105 36M 0.9007
106 CX4 0.9005
107 JVD 0.8999
108 HXY 0.8996
109 CH8 0.8995
110 5PV 0.8992
111 NIY 0.8989
112 BXZ 0.8987
113 TJM 0.8985
114 JPB 0.8984
115 TYR 0.8981
116 CBE 0.8980
117 0UL 0.8980
118 YF3 0.8979
119 7ZO 0.8977
120 5O6 0.8975
121 5TO 0.8973
122 D1G 0.8972
123 A8K 0.8967
124 FTV 0.8966
125 FPL 0.8966
126 L5D 0.8960
127 MW5 0.8960
128 H4B 0.8957
129 NAL 0.8956
130 2L1 0.8955
131 B21 0.8949
132 CTE 0.8948
133 7VY 0.8945
134 68B 0.8945
135 OSB 0.8943
136 4CF 0.8938
137 A9B 0.8937
138 S46 0.8937
139 IWD 0.8935
140 3IL 0.8934
141 HH6 0.8933
142 C82 0.8932
143 0A1 0.8932
144 PFF 0.8931
145 G8V 0.8930
146 XYP XDN 0.8930
147 BZM 0.8930
148 3SU 0.8927
149 67Y 0.8926
150 6ZX 0.8925
151 TYC 0.8920
152 5ER 0.8920
153 2JX 0.8920
154 ALN 0.8920
155 SSY 0.8919
156 D9Z 0.8918
157 D2G 0.8917
158 AJ1 0.8916
159 1HR 0.8916
160 5B2 0.8915
161 G14 0.8913
162 DTR 0.8913
163 P93 0.8912
164 EUH 0.8911
165 A7K 0.8911
166 9VQ 0.8908
167 61M 0.8907
168 YOF 0.8906
169 G30 0.8905
170 4BF 0.8905
171 OJD 0.8903
172 5WN 0.8901
173 Q2S 0.8900
174 DDU 0.8899
175 6MW 0.8899
176 5VU 0.8897
177 G6P 0.8897
178 KCH 0.8896
179 1KN 0.8896
180 A6P 0.8896
181 WCU 0.8894
182 ERZ 0.8892
183 MD6 0.8889
184 JFS 0.8889
185 7QY 0.8884
186 EUE 0.8884
187 0XR 0.8883
188 GNW 0.8882
189 XEV 0.8879
190 NK5 0.8879
191 6C9 0.8878
192 6J5 0.8877
193 TOM 0.8876
194 6FG 0.8876
195 HX8 0.8874
196 3VW 0.8873
197 0X2 0.8869
198 IOP 0.8863
199 H2B 0.8863
200 9JH 0.8862
201 FMQ 0.8861
202 M2E 0.8860
203 XDN XYP 0.8860
204 STV 0.8860
205 ZZA 0.8859
206 5OO 0.8859
207 XIL 0.8857
208 BG6 0.8856
209 EYJ 0.8855
210 E9P 0.8852
211 JF5 0.8851
212 PQT 0.8850
213 2GQ 0.8849
214 CFA 0.8848
215 7L4 0.8847
216 THU 0.8847
217 OA1 0.8843
218 I2E 0.8843
219 PLR 0.8842
220 XDL XYP 0.8841
221 B5A 0.8838
222 WDW 0.8836
223 JCZ 0.8835
224 4AU 0.8832
225 NPX 0.8831
226 C0H 0.8829
227 5F5 0.8828
228 FC2 0.8827
229 A05 0.8826
230 P2L 0.8826
231 9BF 0.8825
232 GB4 0.8823
233 W23 0.8823
234 RNK 0.8823
235 0NX 0.8821
236 MMS 0.8821
237 AHU 0.8821
238 PRL 0.8820
239 FCW 0.8820
240 4YZ 0.8818
241 NFZ 0.8816
242 HBI 0.8816
243 RVE 0.8815
244 EV2 0.8814
245 AJD 0.8813
246 PIQ 0.8813
247 1FE 0.8813
248 AJG 0.8812
249 C4E 0.8811
250 DXK 0.8811
251 9FH 0.8811
252 XYS XYS 0.8809
253 6C8 0.8809
254 PXP 0.8809
255 LVP 0.8808
256 ZEA 0.8808
257 4I8 0.8807
258 HC4 0.8807
259 2D2 0.8806
260 L03 0.8805
261 Q5M 0.8805
262 ZYC 0.8804
263 F40 0.8803
264 6QT 0.8802
265 HL6 0.8800
266 78U 0.8800
267 1XS 0.8798
268 3VQ 0.8798
269 ZEC 0.8797
270 272 0.8796
271 EYY 0.8795
272 0DF 0.8794
273 D8Q 0.8792
274 C53 0.8792
275 LZ5 0.8791
276 JPQ 0.8789
277 BQ2 0.8788
278 B41 0.8788
279 657 0.8788
280 HHV 0.8784
281 Y3L 0.8784
282 AZY 0.8784
283 CHQ 0.8784
284 7EH 0.8783
285 CC5 0.8782
286 DHC 0.8778
287 28A 0.8775
288 5GT 0.8775
289 SCE 0.8774
290 CK2 0.8774
291 3C5 0.8774
292 1V3 0.8772
293 P7V 0.8770
294 RPN 0.8769
295 OLU 0.8766
296 LDC 0.8764
297 BSA 0.8764
298 ZIP 0.8762
299 0OM 0.8762
300 0QV 0.8760
301 YX1 0.8760
302 M5H 0.8757
303 1V4 0.8756
304 833 0.8755
305 P4L 0.8753
306 U13 0.8752
307 QMS 0.8752
308 0J2 0.8750
309 SYE 0.8749
310 QIV 0.8747
311 3NM 0.8741
312 LFQ 0.8741
313 3L1 0.8740
314 IYR 0.8737
315 1PS 0.8736
316 2UD 0.8736
317 TIA 0.8735
318 IOS 0.8735
319 ITW 0.8732
320 A73 0.8732
321 2P3 0.8730
322 B2T 0.8725
323 PMM 0.8725
324 SX2 0.8723
325 3LJ 0.8722
326 363 0.8721
327 28B 0.8721
328 AGP 0.8719
329 RQD 0.8719
330 XCG 0.8719
331 TMG 0.8715
332 5E5 0.8714
333 7MX 0.8714
334 5H6 0.8713
335 1YO 0.8713
336 6DQ 0.8711
337 RA7 0.8711
338 STT 0.8710
339 UN9 0.8708
340 GLP 0.8705
341 4R1 0.8704
342 H4T 0.8704
343 GJG 0.8703
344 90G 0.8703
345 5V7 0.8702
346 HNM 0.8701
347 F90 0.8700
348 3W1 0.8700
349 JOT 0.8699
350 AVX 0.8698
351 PZP 0.8697
352 UN3 0.8697
353 S7G 0.8696
354 F63 0.8695
355 D3G 0.8695
356 Z70 0.8692
357 Z25 0.8692
358 ZEZ 0.8691
359 F06 0.8691
360 49P 0.8688
361 4Z3 0.8687
362 B1J 0.8687
363 PZX 0.8686
364 0ON 0.8686
365 J1K 0.8684
366 PPN 0.8684
367 G6Q 0.8681
368 6FB 0.8678
369 KW7 0.8678
370 A5H 0.8677
371 HVE 0.8677
372 3VR 0.8675
373 5R8 0.8673
374 7AP 0.8669
375 ELH 0.8669
376 3CX 0.8669
377 XYS XYP 0.8668
378 6C4 0.8666
379 2FX 0.8666
380 GF7 0.8665
381 5R9 0.8663
382 NEU 0.8662
383 BIO 0.8659
384 FF2 0.8659
385 25F 0.8658
386 2C0 0.8656
387 N9J 0.8656
388 S0D 0.8656
389 5MD 0.8655
390 2KU 0.8654
391 4AB 0.8653
392 LVD 0.8652
393 4BX 0.8651
394 LLG 0.8648
395 47V 0.8648
396 RSV 0.8645
397 MQR 0.8639
398 KU1 0.8639
399 ALE 0.8637
400 7ZL 0.8635
401 PHI 0.8632
402 Q0K 0.8631
403 F6R 0.8631
404 78Y 0.8631
405 PUE 0.8631
406 ZON 0.8630
407 ZYW 0.8629
408 3DT 0.8629
409 JGY 0.8623
410 AKD 0.8623
411 5KJ 0.8622
412 EXR 0.8621
413 LL1 0.8620
414 M01 0.8619
415 2LT 0.8619
416 SOV 0.8619
417 SCT 0.8618
418 R5P 0.8617
419 1A7 0.8616
420 QKU 0.8616
421 HS6 0.8615
422 JOV 0.8614
423 EMU 0.8614
424 KWB 0.8613
425 4FF 0.8612
426 A6W 0.8610
427 X6W 0.8607
428 YZM 0.8606
429 4GU 0.8605
430 5RP 0.8605
431 RCM 0.8603
432 B2E 0.8598
433 GVY 0.8597
434 F18 0.8595
435 MPU 0.8595
436 FNT 0.8592
437 KPV 0.8591
438 YZ9 0.8589
439 6PG 0.8585
440 D25 0.8584
441 R52 0.8583
442 3GX 0.8583
443 TYP 0.8581
444 FZ3 0.8578
445 5NR 0.8578
446 TH4 0.8578
447 JY2 0.8576
448 GO2 0.8572
449 37E 0.8571
450 HS7 0.8568
451 M02 0.8567
452 ZMG 0.8556
453 KLE 0.8556
454 PTB 0.8549
455 P9E 0.8544
456 SB7 0.8533
457 2LW 0.8533
458 T03 0.8524
459 7O4 0.8522
460 PV4 0.8521
461 K82 0.8505
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
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