Receptor
PDB id Resolution Class Description Source Keywords
6AXB 1.8 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-NAPHTHYLDIKETOACID 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;
A:806;
 Part of Protein;
Part of Protein;
 none;
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...
C0V A:802;
 Valid;
 none;
 ic50 = 0.5 uM
242.227 C14 H10 O4 c1ccc...
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: C0V; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 C0V 1 1
2 ENY 0.535714 0.827586
3 BQ4 0.470588 0.807692
4 BXS 0.413793 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: C0V; Similar ligands found: 428
No: Ligand Similarity coefficient
1 F91 0.9573
2 WG8 0.9556
3 TVC 0.9542
4 JVD 0.9505
5 RKY 0.9473
6 ESJ 0.9458
7 Q92 0.9443
8 68C 0.9430
9 5ER 0.9416
10 97K 0.9414
11 KU1 0.9343
12 5M2 0.9341
13 0LA 0.9324
14 FTK 0.9321
15 5VU 0.9318
16 ZTW 0.9318
17 1HP 0.9314
18 4CN 0.9285
19 Z3R 0.9279
20 HPK 0.9267
21 WDW 0.9260
22 TEF 0.9252
23 UN9 0.9246
24 801 0.9237
25 BMZ 0.9234
26 122 0.9234
27 0DJ 0.9219
28 BMC 0.9211
29 1XS 0.9210
30 9ME 0.9209
31 LWA 0.9207
32 7G2 0.9202
33 Q2S 0.9200
34 U14 0.9200
35 FNT 0.9199
36 LIG 0.9188
37 5WK 0.9187
38 BSU 0.9186
39 CR4 0.9185
40 35K 0.9181
41 0RB 0.9176
42 7EH 0.9173
43 K3T 0.9170
44 CT0 0.9169
45 D26 0.9167
46 4KN 0.9166
47 120 0.9161
48 39R 0.9160
49 ZEA 0.9157
50 6BK 0.9151
51 DX6 0.9150
52 7FZ 0.9149
53 0NJ 0.9148
54 WA1 0.9146
55 2JP 0.9145
56 47X 0.9140
57 NAL 0.9139
58 6IP 0.9138
59 00G 0.9136
60 RGK 0.9135
61 0QX 0.9133
62 397 0.9130
63 AV7 0.9130
64 1R5 0.9129
65 OLU 0.9128
66 OUG 0.9126
67 C4E 0.9126
68 4ZW 0.9119
69 A9B 0.9117
70 4HG 0.9116
71 GJG 0.9113
72 3F4 0.9110
73 08C 0.9108
74 G2V 0.9106
75 RPN 0.9103
76 SZ5 0.9101
77 4YE 0.9101
78 7ZO 0.9100
79 RF2 0.9100
80 802 0.9099
81 245 0.9098
82 E6Q 0.9094
83 OUA 0.9092
84 JCQ 0.9092
85 6Q9 0.9085
86 N5B 0.9081
87 OT4 0.9078
88 P4T 0.9078
89 NKI 0.9075
90 22T 0.9074
91 4ZF 0.9073
92 100 0.9071
93 GEN 0.9070
94 4UM 0.9065
95 T21 0.9064
96 IXG 0.9063
97 205 0.9059
98 124 0.9056
99 1V8 0.9055
100 135 0.9053
101 9MK 0.9051
102 3G3 0.9047
103 EYY 0.9047
104 2QU 0.9045
105 121 0.9044
106 LU2 0.9042
107 0DF 0.9041
108 HHB 0.9040
109 6H2 0.9040
110 PIC 0.9038
111 EX7 0.9034
112 ZW2 0.9034
113 5R9 0.9032
114 HPX 0.9032
115 AP6 0.9026
116 BBP 0.9021
117 20P 0.9020
118 0MB 0.9017
119 1AJ 0.9015
120 23M 0.9014
121 HDI 0.9014
122 PIQ 0.9007
123 GW9 0.9005
124 9X0 0.9005
125 KWV 0.9003
126 H0V 0.9003
127 EEY 0.9002
128 0UL 0.8999
129 WF4 0.8999
130 MBT 0.8998
131 GQZ 0.8997
132 14X 0.8996
133 A63 0.8995
134 BZM 0.8992
135 M62 0.8992
136 C4F 0.8991
137 HPZ 0.8989
138 NFZ 0.8988
139 4FC 0.8987
140 1EB 0.8987
141 J1K 0.8986
142 HPF 0.8984
143 27F 0.8984
144 6QT 0.8982
145 NPX 0.8978
146 D64 0.8977
147 GJW 0.8963
148 VGV 0.8962
149 A05 0.8956
150 E92 0.8955
151 LI7 0.8952
152 F41 0.8951
153 JL7 0.8951
154 WA2 0.8949
155 WCU 0.8949
156 TVZ 0.8947
157 3Q0 0.8946
158 TFX 0.8945
159 S45 0.8944
160 5TT 0.8944
161 5EZ 0.8938
162 U4J 0.8935
163 TID 0.8934
164 4P9 0.8934
165 1Q2 0.8933
166 T5J 0.8933
167 NVS 0.8933
168 0QA 0.8932
169 BP5 0.8931
170 5OR 0.8930
171 QNM 0.8930
172 D25 0.8926
173 4YF 0.8926
174 MT6 0.8924
175 5WW 0.8924
176 EES 0.8920
177 9EG 0.8920
178 9RK 0.8917
179 5V0 0.8911
180 6DQ 0.8911
181 NEU 0.8905
182 109 0.8904
183 90M 0.8901
184 EQU 0.8890
185 E98 0.8889
186 JCZ 0.8889
187 8M5 0.8889
188 22M 0.8889
189 CIU 0.8888
190 L2K 0.8888
191 833 0.8885
192 S1C 0.8883
193 F40 0.8883
194 EFX 0.8881
195 XEV 0.8880
196 A8D 0.8880
197 JVB 0.8878
198 RYJ 0.8878
199 F36 0.8876
200 GHQ 0.8874
201 103 0.8874
202 53N 0.8874
203 0RY 0.8874
204 2L1 0.8872
205 CMZ 0.8871
206 0HY 0.8870
207 NDD 0.8870
208 2OX 0.8870
209 4JV 0.8867
210 3K1 0.8865
211 0RU 0.8865
212 1CE 0.8862
213 5XM 0.8858
214 6P3 0.8857
215 RAY 0.8857
216 4VC 0.8856
217 S0D 0.8855
218 2P3 0.8854
219 3IB 0.8853
220 BVS 0.8853
221 U12 0.8852
222 1UT 0.8850
223 MQR 0.8850
224 88S 0.8849
225 GF7 0.8849
226 ZUF 0.8848
227 K0G 0.8846
228 HWB 0.8846
229 A45 0.8845
230 EST 0.8844
231 U55 0.8843
232 K97 0.8841
233 PW8 0.8841
234 BSV 0.8841
235 1V4 0.8841
236 B5A 0.8839
237 PB2 0.8838
238 ALJ 0.8832
239 PMM 0.8832
240 LIT 0.8832
241 IW3 0.8832
242 MR4 0.8831
243 SJK 0.8831
244 SDN 0.8831
245 1FE 0.8830
246 MN QAY 0.8824
247 I2E 0.8824
248 M25 0.8824
249 P7V 0.8823
250 J3B 0.8822
251 QKU 0.8821
252 LC1 0.8818
253 0XR 0.8818
254 J2N 0.8818
255 6FX 0.8816
256 613 0.8811
257 IAG 0.8810
258 CWP 0.8807
259 RNK 0.8807
260 1Q1 0.8806
261 IEE 0.8806
262 EEK 0.8806
263 X8I 0.8805
264 FJR 0.8804
265 7PS 0.8803
266 F5N 0.8803
267 5TU 0.8802
268 123 0.8801
269 STV 0.8800
270 5XK 0.8799
271 R4E 0.8798
272 7KE 0.8796
273 83D 0.8795
274 PIT 0.8794
275 5XL 0.8793
276 2JX 0.8793
277 AV4 0.8791
278 Y27 0.8791
279 91F 0.8789
280 738 0.8788
281 JP3 0.8787
282 L02 0.8786
283 EXP 0.8786
284 YZ9 0.8785
285 VM7 0.8784
286 0OK 0.8783
287 108 0.8780
288 47V 0.8780
289 L43 0.8779
290 ESR 0.8777
291 X2L 0.8772
292 N18 0.8766
293 2PV 0.8760
294 S6I 0.8760
295 DE7 0.8760
296 IPL 0.8760
297 AZB 0.8758
298 TKT 0.8757
299 2QV 0.8756
300 4Z0 0.8754
301 Z25 0.8753
302 C1E 0.8752
303 IJ4 0.8751
304 LJ5 0.8751
305 C0E 0.8749
306 907 0.8747
307 E2N 0.8746
308 3D3 0.8746
309 IGP 0.8742
310 57U 0.8742
311 AX1 0.8741
312 3O5 0.8740
313 OA5 0.8740
314 29F 0.8740
315 0RA 0.8739
316 BIH 0.8738
317 3MI 0.8738
318 S0A 0.8737
319 6F3 0.8735
320 YKN 0.8734
321 5SJ 0.8732
322 KLS 0.8730
323 1CM 0.8730
324 PW5 0.8730
325 6VW 0.8729
326 IW5 0.8729
327 ZEZ 0.8728
328 PRO GLY ALA 0.8727
329 41L 0.8727
330 B7U 0.8726
331 0OP 0.8726
332 JMM 0.8724
333 UV4 0.8722
334 90G 0.8720
335 N9M 0.8720
336 X2M 0.8720
337 LJ2 0.8718
338 M83 0.8717
339 G30 0.8716
340 2UV 0.8712
341 20N 0.8711
342 5S9 0.8708
343 LJ1 0.8707
344 G1L 0.8707
345 IW4 0.8704
346 14N 0.8704
347 334 0.8699
348 O53 0.8699
349 1DR 0.8699
350 A6Z 0.8698
351 3N0 0.8697
352 72H 0.8694
353 AVX 0.8693
354 0K7 0.8688
355 BX4 0.8687
356 HMZ 0.8687
357 M28 0.8684
358 QS4 0.8684
359 JYN 0.8680
360 KXN 0.8680
361 856 0.8678
362 8EU 0.8677
363 NEO 0.8676
364 STS 0.8676
365 5RU 0.8675
366 MHB 0.8673
367 GA6 0.8672
368 HMO 0.8670
369 D59 0.8670
370 4TX 0.8669
371 CG 0.8667
372 4RG 0.8666
373 NXB 0.8665
374 6DH 0.8664
375 TRP GLY 0.8663
376 3NM 0.8657
377 EBB 0.8655
378 246 0.8654
379 EP1 0.8651
380 6SD 0.8651
381 5BX 0.8649
382 TMP 0.8649
383 3RC 0.8648
384 ZYC 0.8647
385 FIP 0.8646
386 9RM 0.8646
387 XAV 0.8643
388 A26 0.8641
389 7PJ 0.8640
390 ML1 0.8640
391 28A 0.8639
392 TPM 0.8637
393 H75 0.8637
394 MI2 0.8636
395 EMF 0.8632
396 E8Z 0.8630
397 ETV 0.8627
398 MR6 0.8624
399 250 0.8620
400 PJK 0.8610
401 NY4 0.8609
402 MBE 0.8607
403 7HV 0.8606
404 ASE 0.8605
405 9CE 0.8598
406 QRP 0.8597
407 HRS 0.8594
408 YX0 0.8594
409 REG 0.8591
410 II4 0.8590
411 D87 0.8590
412 KHP 0.8586
413 CMG 0.8583
414 IRH 0.8582
415 7CS 0.8582
416 N08 0.8581
417 ESL 0.8576
418 JV5 0.8574
419 72D 0.8571
420 C09 0.8571
421 EAT 0.8553
422 28B 0.8547
423 8V8 0.8546
424 FBC 0.8543
425 EYJ 0.8533
426 M4N 0.8532
427 87F 0.8532
428 NB7 0.8526
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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