Receptor
PDB id Resolution Class Description Source Keywords
5CCZ 2.14 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 3-(4-FLUOROPHENYL)-4-METHYL-1H-PYRAZOL-5-AMINE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) FRAGMENT COMPLEX ACETYLTRANSFERASE TRANSFERASE
Ref.: MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE STRUCTUR FRAGMENTS REVEAL A PORTAL FOR SUBSTRATE/PRODUCT EXC J. BIOL. CHEM. V. 291 27421 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:802;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
50C A:801;
 Valid;
 none;
 submit data
191.205 C10 H10 F N3 Cc1c(...
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: 50C; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 50C 1 1
2 90M 0.446429 0.685185
Similar Ligands (3D)
Ligand no: 1; Ligand: 50C; Similar ligands found: 497
No: Ligand Similarity coefficient
1 FMQ 0.9740
2 HNH 0.9703
3 KTJ 0.9693
4 1Z6 0.9665
5 4HB 0.9599
6 HNL 0.9587
7 92G 0.9578
8 BNL 0.9564
9 A5E 0.9518
10 HNK 0.9516
11 CPZ 0.9506
12 MSR 0.9502
13 SV4 0.9499
14 L13 0.9495
15 6SD 0.9471
16 SQ7 0.9459
17 9FG 0.9456
18 X48 0.9453
19 BP7 0.9442
20 JF6 0.9441
21 MPK 0.9439
22 HX4 0.9436
23 SNU 0.9433
24 K80 0.9401
25 GVG 0.9392
26 0NX 0.9374
27 FZM 0.9371
28 TYC 0.9369
29 F4K 0.9368
30 7VP 0.9366
31 E3X 0.9363
32 8D6 0.9352
33 NCT 0.9348
34 TYR 0.9344
35 36Y 0.9336
36 JRB 0.9335
37 0BP 0.9323
38 C1M 0.9318
39 AOT 0.9310
40 XDK 0.9306
41 EQW 0.9303
42 9FH 0.9295
43 80G 0.9282
44 ERZ 0.9275
45 2QC 0.9270
46 4BF 0.9270
47 B1J 0.9269
48 DTY 0.9267
49 BPY 0.9265
50 DPN 0.9259
51 HHH 0.9259
52 4LW 0.9258
53 JAH 0.9248
54 A9P 0.9248
55 26C 0.9238
56 HL4 0.9237
57 PPY 0.9237
58 SWX 0.9233
59 DC5 0.9232
60 CH9 0.9231
61 RA7 0.9225
62 LJ3 0.9222
63 1XA 0.9219
64 PH3 0.9218
65 E0O 0.9213
66 ENO 0.9209
67 BRH 0.9209
68 BP3 0.9207
69 NFA 0.9204
70 4LV 0.9202
71 1A5 0.9189
72 PQS 0.9185
73 46P 0.9184
74 ODK 0.9182
75 LR8 0.9181
76 C82 0.9177
77 A9K 0.9173
78 TZF 0.9172
79 SOJ 0.9171
80 1A7 0.9168
81 1KN 0.9168
82 54E 0.9167
83 C53 0.9163
84 A4N 0.9161
85 A4T 0.9160
86 R9J 0.9158
87 W29 0.9154
88 CK2 0.9152
89 CP6 0.9151
90 LL1 0.9147
91 GVY 0.9146
92 6P3 0.9139
93 1WC 0.9132
94 TT4 0.9130
95 N8Z 0.9130
96 HXY 0.9127
97 2B4 0.9123
98 A7K 0.9111
99 KYN 0.9110
100 PFF 0.9108
101 F4E 0.9107
102 SQ4 0.9107
103 B2Y 0.9092
104 PIM 0.9087
105 PHE 0.9086
106 TOH 0.9086
107 VC3 0.9080
108 MMS 0.9078
109 6ZX 0.9076
110 Z70 0.9075
111 N9J 0.9072
112 G14 0.9069
113 4FP 0.9068
114 A9O 0.9068
115 61M 0.9065
116 TIH 0.9065
117 HWD 0.9058
118 DAH 0.9056
119 PHI 0.9056
120 RUY 0.9052
121 M3E 0.9051
122 JFS 0.9051
123 56D 0.9050
124 MXD 0.9047
125 GNW 0.9047
126 ZZA 0.9044
127 TYL 0.9044
128 2JM 0.9040
129 HIC 0.9034
130 1CY 0.9034
131 HFA 0.9033
132 DHC 0.9033
133 C0H 0.9029
134 CC5 0.9027
135 3VW 0.9024
136 MOK 0.9024
137 TRP 0.9021
138 PJW 0.9021
139 R2P 0.9021
140 ALE 0.9020
141 TYE 0.9020
142 KF5 0.9020
143 SHI 0.9018
144 GZ2 0.9015
145 JCZ 0.9012
146 BCK 0.9012
147 QME 0.9011
148 KW7 0.9010
149 L15 0.9010
150 KDG 0.9008
151 7ZL 0.9002
152 EAT 0.8999
153 AWE 0.8999
154 XCG 0.8998
155 28A 0.8998
156 C2M 0.8996
157 5H6 0.8996
158 L2K 0.8988
159 I3E 0.8980
160 TZM 0.8978
161 363 0.8977
162 6J9 0.8975
163 S0D 0.8975
164 OQC 0.8973
165 BZE 0.8970
166 4NR 0.8969
167 PQM 0.8968
168 IYR 0.8965
169 N2Z 0.8963
170 52C 0.8962
171 5TT 0.8958
172 FTV 0.8958
173 P81 0.8956
174 GT4 0.8954
175 J27 0.8954
176 FCD 0.8953
177 36M 0.8953
178 FHC 0.8953
179 Q06 0.8953
180 LZ5 0.8951
181 HJH 0.8951
182 URI 0.8948
183 8OZ 0.8947
184 J9N 0.8945
185 613 0.8944
186 TB8 0.8942
187 YZM 0.8940
188 A4Q 0.8940
189 TR4 0.8939
190 F69 0.8938
191 9UL 0.8938
192 DDU 0.8937
193 8UY 0.8935
194 BP6 0.8934
195 5O6 0.8931
196 5AD 0.8930
197 173 0.8930
198 5VU 0.8927
199 XRS 0.8927
200 0OY 0.8927
201 LNR 0.8927
202 K7M 0.8923
203 MTL 0.8922
204 22L 0.8922
205 H75 0.8921
206 5VL 0.8921
207 EYV 0.8919
208 6HO 0.8918
209 MPV 0.8916
210 AMQ 0.8916
211 FWD 0.8915
212 HC4 0.8915
213 KP2 0.8913
214 TJM 0.8912
215 BTM 0.8909
216 JA5 0.8909
217 KLE 0.8907
218 M5E 0.8905
219 42R 0.8904
220 SNV 0.8903
221 6J5 0.8900
222 3IL 0.8899
223 A5H 0.8897
224 2UB 0.8896
225 4XF 0.8896
226 1L5 0.8893
227 IQW 0.8892
228 4CF 0.8891
229 XYP XIF 0.8890
230 CK1 0.8890
231 7R4 0.8889
232 JMG 0.8888
233 XIF XYP 0.8888
234 CWD 0.8886
235 I2E 0.8884
236 CFA 0.8883
237 HIS 0.8882
238 QBS 0.8882
239 SQV 0.8881
240 GFE 0.8880
241 X0U 0.8877
242 PO6 0.8876
243 GB5 0.8875
244 6HX 0.8874
245 A4B 0.8873
246 TMG 0.8872
247 1VK 0.8871
248 DUR 0.8869
249 QIV 0.8866
250 DCZ 0.8865
251 AVA 0.8864
252 977 0.8860
253 4GU 0.8858
254 89J 0.8858
255 0K7 0.8857
256 B4O 0.8854
257 1SF 0.8854
258 DHI 0.8850
259 4FF 0.8849
260 2F6 0.8847
261 BBY 0.8844
262 S2P 0.8843
263 AAN 0.8841
264 LVD 0.8840
265 49O 0.8836
266 LJ4 0.8834
267 BVA 0.8830
268 2PK 0.8829
269 SOV 0.8829
270 M3H 0.8827
271 JPQ 0.8826
272 CLU 0.8825
273 BWD 0.8824
274 I5A 0.8824
275 CTN 0.8823
276 1BN 0.8823
277 PIR 0.8819
278 OTR 0.8818
279 MEX 0.8818
280 FYR 0.8816
281 GZQ 0.8816
282 AEG 0.8815
283 UN1 0.8814
284 AU8 0.8814
285 HHI 0.8812
286 URD 0.8811
287 3VS 0.8811
288 NE2 0.8810
289 3QO 0.8807
290 BQ2 0.8807
291 KMY 0.8807
292 IWD 0.8807
293 HDH 0.8807
294 3C4 0.8804
295 4HP 0.8803
296 CTD 0.8803
297 MUK 0.8803
298 5AE 0.8802
299 OA1 0.8802
300 CS2 0.8802
301 TCA 0.8800
302 0OL 0.8800
303 0FR 0.8799
304 J9Q 0.8798
305 3VX 0.8796
306 S0G 0.8795
307 HX8 0.8794
308 78U 0.8794
309 4V2 0.8794
310 GO2 0.8794
311 6FZ 0.8794
312 6TZ 0.8792
313 2LT 0.8791
314 4I8 0.8790
315 0UL 0.8790
316 ICB 0.8789
317 6WR 0.8789
318 DHY 0.8788
319 WOE 0.8788
320 7O4 0.8784
321 4Z9 0.8783
322 QUS 0.8781
323 RKV 0.8781
324 KLS 0.8781
325 HCI 0.8779
326 2JX 0.8778
327 1PS 0.8777
328 MIL 0.8777
329 THU 0.8776
330 BZQ 0.8775
331 6FB 0.8774
332 WVV 0.8773
333 AHN 0.8772
334 XI7 0.8772
335 GB4 0.8771
336 4AF 0.8770
337 IWT 0.8770
338 DTR 0.8769
339 M6H 0.8768
340 3Y7 0.8764
341 CXH 0.8763
342 FPL 0.8762
343 L03 0.8762
344 AMR 0.8759
345 H4B 0.8754
346 2PV 0.8754
347 68B 0.8751
348 THM 0.8750
349 4BY 0.8747
350 XDL XYP 0.8746
351 16Z 0.8743
352 5UD 0.8743
353 BQ5 0.8741
354 HPP 0.8740
355 657 0.8739
356 5B2 0.8736
357 7UZ 0.8736
358 6KT 0.8736
359 2BX 0.8735
360 IOP 0.8734
361 N3W 0.8734
362 YE6 0.8733
363 RKN 0.8729
364 B40 0.8728
365 FF2 0.8728
366 PBQ 0.8727
367 Y3L 0.8726
368 6EL 0.8724
369 72E 0.8722
370 PCQ 0.8719
371 Q0K 0.8718
372 9R5 0.8718
373 B2T 0.8716
374 XIL 0.8715
375 Q04 0.8714
376 3ZB 0.8712
377 72D 0.8712
378 1FD 0.8711
379 SAF 0.8710
380 TI7 0.8709
381 CH8 0.8708
382 CP7 0.8708
383 6H2 0.8707
384 0SY 0.8706
385 P7Y 0.8706
386 BY5 0.8704
387 H70 0.8703
388 T2D 0.8700
389 AKG 0.8697
390 S1D 0.8696
391 F16 0.8695
392 JSX 0.8694
393 DNB 0.8693
394 WCU 0.8692
395 AUV 0.8690
396 ARG 0.8690
397 MZR 0.8687
398 EF2 0.8687
399 L5V 0.8686
400 L1T 0.8686
401 UNJ 0.8686
402 XRX 0.8686
403 AVX 0.8685
404 5OO 0.8684
405 8OB 0.8682
406 5S9 0.8678
407 NQH 0.8676
408 S0W 0.8675
409 XIZ 0.8674
410 RVE 0.8672
411 MJ5 0.8671
412 NE1 0.8671
413 1FF 0.8668
414 5FL 0.8667
415 A7Q 0.8666
416 HBO 0.8663
417 N2Y 0.8662
418 ZEB 0.8660
419 5F8 0.8659
420 5LA 0.8657
421 9BF 0.8656
422 4EU 0.8656
423 A7H 0.8655
424 7L4 0.8652
425 28B 0.8649
426 2FX 0.8648
427 NAG 0.8647
428 ODO 0.8647
429 AVI 0.8647
430 S0E 0.8647
431 1BW 0.8643
432 ZEC 0.8642
433 BPS 0.8640
434 LTN 0.8640
435 4Z3 0.8639
436 5F5 0.8638
437 L99 0.8635
438 27K 0.8634
439 4NS 0.8634
440 LO1 0.8633
441 PYU 0.8632
442 2TU 0.8629
443 7EH 0.8629
444 GWM 0.8628
445 1OS 0.8628
446 EXD 0.8627
447 BZ2 0.8623
448 YIE 0.8622
449 7N8 0.8621
450 BHS 0.8621
451 7QS 0.8620
452 GGB 0.8619
453 DE3 0.8619
454 A1Y 0.8619
455 ESP 0.8617
456 0OK 0.8615
457 36E 0.8610
458 S0F 0.8610
459 L22 0.8609
460 RSV 0.8609
461 ESX 0.8608
462 11X 0.8606
463 8U3 0.8602
464 U4J 0.8600
465 0DF 0.8597
466 FB4 0.8595
467 A8Q 0.8592
468 H2B 0.8591
469 P80 0.8587
470 Q4G 0.8586
471 92O 0.8586
472 N91 0.8584
473 XYP XYP 0.8582
474 3NF 0.8580
475 RP3 0.8580
476 UA5 0.8579
477 S2G 0.8578
478 ADN 0.8578
479 AP4 0.8578
480 3R4 0.8577
481 6C5 0.8577
482 9W5 0.8575
483 V1T 0.8569
484 9ZE 0.8565
485 JVQ 0.8562
486 K48 0.8559
487 GLN 0.8558
488 7EL 0.8554
489 0DN 0.8551
490 0OO 0.8551
491 ABF 0.8536
492 0ON 0.8534
493 NIY 0.8532
494 K7H 0.8529
495 8OE 0.8522
496 PBA 0.8516
497 WV7 0.8514
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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