Receptor
PDB id Resolution Class Description Source Keywords
6AU9 2.1 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH DIOXINE-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:801;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
PEG A:804;
A:805;
A:803;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
BXS A:802;
 Valid;
 none;
 ic50 = 1.1 uM
250.204 C12 H10 O6 c1cc2...
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: BXS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BXS 1 1
2 9ZE 0.55102 0.714286
3 AJU 0.472727 0.684211
4 BQ4 0.425926 0.628571
5 C0V 0.413793 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: BXS; Similar ligands found: 415
No: Ligand Similarity coefficient
1 F91 0.9541
2 5ER 0.9516
3 TVC 0.9499
4 Q2S 0.9473
5 RKY 0.9422
6 Q92 0.9417
7 5M2 0.9333
8 CX5 0.9328
9 00G 0.9289
10 9RK 0.9274
11 JVD 0.9273
12 KU1 0.9264
13 BMC 0.9263
14 0DJ 0.9254
15 801 0.9247
16 ZEA 0.9245
17 ESJ 0.9244
18 Z3R 0.9230
19 CT0 0.9226
20 WG8 0.9218
21 7ZO 0.9205
22 4CN 0.9203
23 68C 0.9201
24 EYY 0.9178
25 UN9 0.9178
26 U4J 0.9175
27 AV4 0.9165
28 122 0.9165
29 BMZ 0.9165
30 K3T 0.9162
31 D26 0.9159
32 9ME 0.9156
33 97K 0.9153
34 SCE 0.9152
35 MQR 0.9147
36 LJ5 0.9147
37 HPK 0.9146
38 FNT 0.9142
39 WDW 0.9142
40 2QV 0.9138
41 F41 0.9133
42 0QX 0.9128
43 E6Q 0.9128
44 4ZF 0.9123
45 5R9 0.9123
46 1XS 0.9119
47 M62 0.9110
48 XEV 0.9104
49 120 0.9101
50 JVB 0.9099
51 IXG 0.9094
52 OLU 0.9092
53 47X 0.9091
54 0LA 0.9091
55 IPJ 0.9087
56 SVG 0.9084
57 4HG 0.9084
58 2QU 0.9078
59 J1K 0.9074
60 RPN 0.9072
61 205 0.9071
62 LVB 0.9071
63 2JP 0.9069
64 N5B 0.9069
65 ENY 0.9063
66 LWA 0.9062
67 OUA 0.9059
68 245 0.9053
69 SNJ 0.9053
70 A05 0.9049
71 SJR 0.9047
72 6QT 0.9047
73 802 0.9044
74 397 0.9039
75 5VU 0.9038
76 1R5 0.9037
77 WCU 0.9036
78 OT4 0.9018
79 NEU 0.9014
80 VM7 0.9014
81 T21 0.9013
82 D25 0.9010
83 EEY 0.9009
84 2L1 0.9009
85 TVZ 0.9008
86 1AJ 0.9008
87 QNM 0.9000
88 JL7 0.9000
89 4P9 0.8999
90 OUG 0.8998
91 LI7 0.8997
92 BZM 0.8996
93 8CC 0.8995
94 35K 0.8993
95 1Q2 0.8991
96 100 0.8988
97 1V8 0.8988
98 3G3 0.8983
99 CR4 0.8982
100 AV7 0.8980
101 3IB 0.8975
102 121 0.8974
103 BSV 0.8970
104 TYP 0.8968
105 EFX 0.8967
106 MT6 0.8965
107 1CM 0.8964
108 IPL 0.8961
109 124 0.8961
110 L2K 0.8960
111 7G2 0.8960
112 0K7 0.8959
113 EMF 0.8958
114 J3B 0.8951
115 GQZ 0.8949
116 JCZ 0.8947
117 5SJ 0.8946
118 0NJ 0.8945
119 41L 0.8940
120 LVP 0.8940
121 5V0 0.8937
122 HHB 0.8937
123 6H2 0.8936
124 S0D 0.8936
125 6FX 0.8936
126 U14 0.8933
127 G2V 0.8932
128 135 0.8929
129 7EH 0.8929
130 28B 0.8927
131 J2N 0.8927
132 M83 0.8924
133 4UM 0.8924
134 2JX 0.8923
135 7PS 0.8920
136 833 0.8919
137 I2E 0.8912
138 NFZ 0.8910
139 CIU 0.8908
140 NAL 0.8907
141 U12 0.8907
142 JCQ 0.8906
143 23M 0.8905
144 GJW 0.8905
145 0XR 0.8902
146 Q4G 0.8898
147 22T 0.8896
148 39R 0.8894
149 HPZ 0.8893
150 28A 0.8893
151 AP6 0.8892
152 B5A 0.8892
153 WA1 0.8891
154 ZTW 0.8890
155 0RU 0.8885
156 QKU 0.8884
157 PIQ 0.8883
158 0RY 0.8883
159 VGV 0.8882
160 GJG 0.8881
161 E98 0.8880
162 EX7 0.8880
163 1HP 0.8880
164 6F3 0.8879
165 TEF 0.8876
166 EST 0.8875
167 LC1 0.8873
168 S1C 0.8868
169 BSU 0.8865
170 PMM 0.8862
171 6IP 0.8855
172 WF4 0.8854
173 JYN 0.8854
174 3Q0 0.8853
175 ZYC 0.8850
176 C4E 0.8849
177 1CE 0.8848
178 0QA 0.8847
179 E92 0.8847
180 RAY 0.8847
181 DE7 0.8845
182 0RB 0.8845
183 7FZ 0.8844
184 IQQ 0.8843
185 MN QAY 0.8841
186 3F4 0.8841
187 856 0.8841
188 GEN 0.8838
189 U55 0.8830
190 20P 0.8829
191 L5D 0.8827
192 EQU 0.8826
193 6VW 0.8819
194 5XM 0.8817
195 K0G 0.8817
196 4RG 0.8814
197 8M5 0.8814
198 KWV 0.8814
199 108 0.8813
200 103 0.8813
201 EXP 0.8812
202 4YE 0.8812
203 47V 0.8810
204 08C 0.8810
205 FIP 0.8809
206 0DF 0.8808
207 LIG 0.8807
208 6BK 0.8807
209 ALJ 0.8807
210 TID 0.8807
211 FTK 0.8806
212 4ZW 0.8800
213 90G 0.8797
214 UN3 0.8795
215 BBP 0.8795
216 109 0.8795
217 7PJ 0.8792
218 L02 0.8791
219 BVS 0.8790
220 K97 0.8789
221 G30 0.8789
222 9X0 0.8789
223 HDI 0.8788
224 ARJ 0.8785
225 NOC 0.8785
226 52F 0.8785
227 J84 0.8783
228 SJK 0.8783
229 2OX 0.8782
230 DFL 0.8782
231 6U5 0.8781
232 K7H 0.8777
233 5B2 0.8777
234 20D 0.8776
235 9EG 0.8775
236 3D3 0.8775
237 QUB 0.8775
238 A45 0.8775
239 SZ5 0.8774
240 2P3 0.8774
241 Q5M 0.8773
242 LU2 0.8772
243 0MB 0.8772
244 QS4 0.8769
245 X8I 0.8768
246 KLS 0.8762
247 AVX 0.8760
248 4FC 0.8760
249 1Q1 0.8760
250 0QV 0.8758
251 IGP 0.8757
252 A8D 0.8754
253 5ZM 0.8754
254 PW5 0.8751
255 NZ4 0.8750
256 GF7 0.8748
257 S0A 0.8747
258 6SD 0.8747
259 MKN 0.8747
260 90M 0.8746
261 NEO 0.8745
262 613 0.8745
263 CWP 0.8744
264 LIT 0.8744
265 WA2 0.8741
266 907 0.8741
267 RGK 0.8740
268 5O6 0.8739
269 FJR 0.8737
270 4VC 0.8737
271 6P3 0.8726
272 T5J 0.8724
273 27K 0.8723
274 O9Q 0.8722
275 B2E 0.8722
276 QUE 0.8721
277 9KL 0.8718
278 D64 0.8717
279 RYJ 0.8717
280 EEK 0.8717
281 1EB 0.8716
282 K4T 0.8716
283 M25 0.8715
284 ASE 0.8714
285 P4T 0.8710
286 91F 0.8710
287 SDN 0.8709
288 1V4 0.8708
289 P7V 0.8706
290 EFT 0.8705
291 A63 0.8704
292 NKI 0.8703
293 9VZ 0.8703
294 E2N 0.8701
295 JP3 0.8701
296 GHQ 0.8701
297 5EZ 0.8701
298 N9M 0.8698
299 25F 0.8698
300 CG 0.8698
301 C1E 0.8698
302 F40 0.8696
303 TMP 0.8696
304 5TU 0.8694
305 3N0 0.8692
306 53N 0.8692
307 PJK 0.8692
308 STS 0.8691
309 PIT 0.8690
310 0OK 0.8687
311 D9Q 0.8684
312 738 0.8683
313 5RU 0.8682
314 3K1 0.8680
315 ZUF 0.8678
316 ESL 0.8678
317 BX4 0.8677
318 334 0.8677
319 FCW 0.8676
320 6DQ 0.8674
321 HMZ 0.8673
322 ML1 0.8671
323 IW4 0.8670
324 GZV 0.8665
325 HPX 0.8664
326 4G2 0.8664
327 88S 0.8663
328 EP1 0.8663
329 E9S 0.8662
330 6DH 0.8661
331 7KE 0.8660
332 0HY 0.8658
333 72G 0.8657
334 72H 0.8656
335 3NM 0.8653
336 4YF 0.8651
337 B7U 0.8651
338 OJD 0.8651
339 D59 0.8648
340 9PP 0.8648
341 5HG 0.8646
342 C0E 0.8645
343 GOE 0.8643
344 5BX 0.8643
345 5WK 0.8642
346 ZEZ 0.8642
347 5MX 0.8641
348 TFX 0.8639
349 PQM 0.8638
350 M29 0.8638
351 IRH 0.8638
352 BSA 0.8638
353 NQ7 0.8637
354 YX0 0.8637
355 83D 0.8636
356 2Q0 0.8635
357 MI2 0.8634
358 NXB 0.8633
359 EAT 0.8632
360 27F 0.8632
361 Y27 0.8628
362 9CE 0.8628
363 22M 0.8627
364 A6Z 0.8625
365 TPM 0.8623
366 3GX 0.8622
367 2BI 0.8621
368 Z25 0.8621
369 20N 0.8620
370 B06 0.8620
371 5S9 0.8619
372 GA6 0.8618
373 IEE 0.8617
374 AHR AHR 0.8616
375 BZC 0.8616
376 O53 0.8616
377 CMG 0.8614
378 5XK 0.8614
379 QC1 0.8613
380 PW8 0.8613
381 3EB 0.8609
382 MR6 0.8607
383 YE7 0.8607
384 LZ4 0.8605
385 TKT 0.8604
386 CDJ 0.8601
387 WLH 0.8600
388 2GE 0.8595
389 1Q4 0.8594
390 8YH 0.8586
391 AOY 0.8585
392 LJ2 0.8576
393 7CS 0.8572
394 OSY 0.8571
395 MR4 0.8568
396 W8L 0.8567
397 HMO 0.8564
398 S45 0.8564
399 OQR 0.8563
400 M28 0.8560
401 SAQ 0.8560
402 H2W 0.8558
403 8WW 0.8549
404 5NN 0.8544
405 IW3 0.8541
406 72D 0.8541
407 FY8 0.8537
408 8V8 0.8536
409 5WW 0.8536
410 KMG 0.8535
411 IW5 0.8532
412 BG8 0.8532
413 15I 0.8522
414 OAK 0.8522
415 S98 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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