Receptor
PDB id Resolution Class Description Source Keywords
6DL9 1.8 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2,6-CL-PHENYLDIKETOACID MYCOBACTERIUM TUBERCULOSIS ACETYLTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSFERASE TRANSFERASE-TRANSFERASE INHCOMPLEX LYASE PSI-2 PROTEIN STRUCTURE INITIATIVE LYASE-INHIBITOR COMPLEX
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:802;
A:803;
 Part of Protein;
Invalid;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GXD A:804;
 Valid;
 none;
 ic50 = 1 uM
261.058 C10 H6 Cl2 O4 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: GXD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GXD 1 1
2 GXG 0.511628 0.925926
3 XI7 0.418605 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: GXD; Similar ligands found: 375
No: Ligand Similarity coefficient
1 GZV 0.9668
2 EQA 0.9628
3 E9S 0.9541
4 D1Y 0.9501
5 ENG 0.9341
6 BVS 0.9210
7 KYN 0.9207
8 22L 0.9203
9 CLU 0.9195
10 3GV 0.9183
11 LR2 0.9164
12 C0H 0.9149
13 PYU 0.9148
14 848 0.9145
15 TOH 0.9140
16 3IP 0.9127
17 MD6 0.9126
18 CMU 0.9112
19 1VK 0.9106
20 YE6 0.9103
21 TOM 0.9101
22 BZQ 0.9097
23 AUV 0.9092
24 DAH 0.9089
25 6J5 0.9086
26 B21 0.9085
27 RNK 0.9079
28 FPL 0.9061
29 1ER 0.9060
30 4OG 0.9044
31 FF2 0.9042
32 TRP 0.9039
33 A7K 0.9020
34 B4O 0.9018
35 H35 0.9015
36 CHQ 0.9009
37 61M 0.9004
38 C4E 0.9003
39 3IL 0.9003
40 WVV 0.9001
41 A4V 0.8999
42 9F8 0.8999
43 XCG 0.8995
44 MJ5 0.8995
45 H4B 0.8990
46 DBS 0.8989
47 0SY 0.8988
48 FWD 0.8985
49 DTR 0.8982
50 2FX 0.8981
51 2LT 0.8979
52 ELH 0.8978
53 5C1 0.8971
54 GNW 0.8971
55 ZIQ 0.8970
56 7ZL 0.8966
57 LTT 0.8965
58 LTN 0.8965
59 EXG 0.8962
60 8OB 0.8960
61 B5A 0.8960
62 EAJ 0.8959
63 BPY 0.8959
64 ZRK 0.8958
65 HWD 0.8957
66 BRH 0.8953
67 JPB 0.8949
68 4Z9 0.8947
69 CUH 0.8943
70 HBI 0.8941
71 3VW 0.8934
72 5M2 0.8931
73 54X 0.8930
74 FCD 0.8924
75 4Z1 0.8922
76 5LI 0.8917
77 22F 0.8915
78 4FP 0.8913
79 1SF 0.8910
80 8OE 0.8909
81 EYJ 0.8907
82 0FR 0.8906
83 SV4 0.8906
84 BQ2 0.8904
85 HA6 0.8902
86 96Z 0.8899
87 0OY 0.8899
88 G6P 0.8897
89 MMS 0.8895
90 LL1 0.8892
91 ALN 0.8891
92 9JT 0.8891
93 3TC 0.8889
94 T03 0.8887
95 C53 0.8887
96 OSB 0.8885
97 MW5 0.8876
98 MFR 0.8875
99 CTE 0.8874
100 GO2 0.8870
101 XFE 0.8870
102 5V7 0.8868
103 SOV 0.8866
104 ZYW 0.8866
105 363 0.8860
106 2KU 0.8860
107 4MP 0.8858
108 IOP 0.8857
109 F40 0.8856
110 3D8 0.8856
111 6J9 0.8853
112 AMQ 0.8853
113 TB8 0.8851
114 SOJ 0.8850
115 SLY 0.8847
116 ONZ 0.8847
117 CC5 0.8847
118 3IB 0.8847
119 2GQ 0.8846
120 ZYV 0.8845
121 6MW 0.8843
122 4GU 0.8842
123 CWD 0.8839
124 0OL 0.8838
125 6HO 0.8835
126 BWD 0.8833
127 0X2 0.8833
128 FUZ 0.8833
129 4AB 0.8833
130 5FL 0.8833
131 67Y 0.8832
132 DHC 0.8832
133 27M 0.8831
134 1A7 0.8831
135 QZ8 0.8830
136 CPW 0.8828
137 5F8 0.8827
138 C82 0.8827
139 FTV 0.8823
140 GO8 0.8823
141 CBE 0.8823
142 PQT 0.8822
143 P4L 0.8821
144 HHV 0.8820
145 ZEA 0.8818
146 DXK 0.8818
147 ERZ 0.8818
148 PLP 0.8816
149 5AD 0.8816
150 9PL 0.8816
151 PVK 0.8815
152 BG6 0.8815
153 M5H 0.8813
154 5WN 0.8811
155 TCR 0.8811
156 ZEZ 0.8811
157 N9J 0.8810
158 ENO 0.8809
159 1YO 0.8808
160 HX8 0.8808
161 X48 0.8808
162 XIF XYP 0.8807
163 KCH 0.8807
164 4ZF 0.8807
165 D2G 0.8804
166 H2B 0.8803
167 QIV 0.8803
168 TR7 0.8801
169 ZYQ 0.8798
170 N1E 0.8797
171 Q5M 0.8797
172 1PS 0.8795
173 6FB 0.8794
174 I2E 0.8793
175 XYP XDN 0.8790
176 6WR 0.8789
177 PMP 0.8785
178 TIA 0.8785
179 AVX 0.8785
180 CUT 0.8781
181 BP7 0.8780
182 G14 0.8780
183 5JT 0.8780
184 LJ3 0.8779
185 XYP XIF 0.8779
186 XDL XYP 0.8773
187 L12 0.8772
188 MBP 0.8772
189 ZZA 0.8770
190 F06 0.8770
191 BIO 0.8768
192 6HP 0.8768
193 PIQ 0.8767
194 AMR 0.8767
195 3Y7 0.8764
196 TCC 0.8762
197 PLR 0.8759
198 0NX 0.8758
199 X04 0.8756
200 LLG 0.8755
201 0OK 0.8754
202 D8Y 0.8754
203 L5D 0.8753
204 M02 0.8753
205 RVE 0.8752
206 ZMG 0.8752
207 LFQ 0.8751
208 9UL 0.8750
209 C0W 0.8749
210 ITW 0.8748
211 QUB 0.8748
212 BSA 0.8747
213 F1P 0.8745
214 S0D 0.8742
215 5E4 0.8742
216 BY5 0.8741
217 PXP 0.8741
218 78Y 0.8740
219 LJ4 0.8739
220 LIP 0.8737
221 LDC 0.8737
222 LLT 0.8737
223 NFK 0.8736
224 H4T 0.8736
225 LI4 0.8735
226 Q4G 0.8735
227 ZME 0.8735
228 2QU 0.8733
229 JCZ 0.8731
230 SYE 0.8729
231 S7G 0.8728
232 HVE 0.8725
233 OA1 0.8722
234 4R1 0.8721
235 9BF 0.8720
236 A3Q 0.8718
237 IQQ 0.8717
238 STT 0.8716
239 IPD 0.8716
240 5I5 0.8713
241 G30 0.8711
242 5B2 0.8710
243 6C5 0.8710
244 EVO 0.8709
245 5E5 0.8708
246 MUX 0.8708
247 78U 0.8707
248 WV7 0.8706
249 DA3 0.8704
250 LZ5 0.8704
251 KMY 0.8702
252 B2E 0.8698
253 BGU 0.8697
254 M01 0.8697
255 MXD 0.8696
256 GVY 0.8695
257 2PV 0.8693
258 BDI 0.8692
259 NAL 0.8690
260 D9Z 0.8688
261 4FF 0.8685
262 W29 0.8685
263 AX4 0.8680
264 MP5 0.8680
265 3CA 0.8679
266 3L1 0.8677
267 7L4 0.8677
268 30G 0.8675
269 36M 0.8673
270 THU 0.8671
271 3C5 0.8671
272 FC2 0.8671
273 LAH 0.8669
274 3SU 0.8668
275 OX2 0.8668
276 CK2 0.8667
277 AVA 0.8667
278 GB4 0.8667
279 KTW 0.8667
280 S1D 0.8666
281 EQW 0.8664
282 VBC 0.8664
283 AC2 0.8663
284 JSX 0.8662
285 92G 0.8661
286 3B4 0.8661
287 RCM 0.8660
288 9E3 0.8660
289 0K7 0.8660
290 P7Y 0.8660
291 JF5 0.8660
292 2UD 0.8659
293 TZM 0.8658
294 NPL 0.8658
295 S46 0.8657
296 GAT 0.8655
297 WCU 0.8652
298 T07 0.8650
299 CUQ 0.8650
300 2P3 0.8649
301 EYY 0.8649
302 2JX 0.8649
303 0J2 0.8647
304 P93 0.8647
305 3D1 0.8646
306 505 0.8643
307 L21 0.8642
308 X6P 0.8639
309 B41 0.8639
310 A8K 0.8635
311 3VX 0.8635
312 CFA 0.8635
313 TZP 0.8634
314 M78 0.8633
315 QME 0.8630
316 Y3L 0.8630
317 PRL 0.8630
318 JFS 0.8628
319 833 0.8628
320 AEY 0.8627
321 3XH 0.8627
322 M6P 0.8626
323 PZP 0.8624
324 2D2 0.8623
325 TYP 0.8623
326 RQD 0.8621
327 7R4 0.8621
328 L22 0.8618
329 JF8 0.8618
330 IOS 0.8618
331 S0F 0.8617
332 6C8 0.8615
333 XYP AHR 0.8615
334 LGT 0.8614
335 4I8 0.8613
336 4AU 0.8613
337 N2M 0.8613
338 1FL 0.8611
339 YOF 0.8610
340 1HR 0.8606
341 1ZC 0.8605
342 ZON 0.8604
343 NEU 0.8603
344 1QV 0.8603
345 6L6 0.8601
346 5VU 0.8600
347 8D6 0.8599
348 M6H 0.8599
349 GZ2 0.8598
350 2VQ 0.8598
351 HRM 0.8597
352 28A 0.8596
353 EGR 0.8596
354 AYS 0.8595
355 NIY 0.8594
356 5GT 0.8591
357 BHS 0.8590
358 GLP 0.8584
359 5S9 0.8573
360 7VY 0.8572
361 P2L 0.8567
362 WOE 0.8564
363 6DQ 0.8560
364 M3Q 0.8556
365 QIF 0.8554
366 Q0K 0.8554
367 5WT 0.8549
368 L1T 0.8545
369 N91 0.8545
370 MDR 0.8544
371 EUH 0.8534
372 XRS 0.8534
373 0DF 0.8531
374 QMS 0.8525
375 M6D 0.8516
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