Receptor
PDB id Resolution Class Description Source Keywords
6DKO 1.56 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2,6-F-PHENYLDIKETOACID MYCOBACTERIUM TUBERCULOSIS ACETYLTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSFERASE TRANSFERASE-TRANSFERASE INHCOMPLEX PSI-2 PROTEIN STRUCTURE INITIATIVE LYASE 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...
GXG A:804;
 Valid;
 none;
 ic50 = 1.6 uM
228.149 C10 H6 F2 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 (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: GXG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GXG 1 1
2 GXD 0.511628 0.925926
3 XI7 0.409091 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: GXG; Similar ligands found: 329
No: Ligand Similarity coefficient
1 GZV 0.9647
2 EQA 0.9627
3 E9S 0.9513
4 H4B 0.9465
5 D1Y 0.9460
6 H2B 0.9412
7 TRP 0.9391
8 HBI 0.9382
9 CUT 0.9377
10 ENG 0.9343
11 DBS 0.9342
12 4AB 0.9328
13 BPY 0.9326
14 FF2 0.9306
15 ITW 0.9306
16 CPW 0.9290
17 KYN 0.9285
18 EAJ 0.9282
19 EXG 0.9280
20 BHS 0.9275
21 54X 0.9265
22 PVK 0.9251
23 MMS 0.9250
24 PVQ 0.9249
25 2LT 0.9237
26 B4O 0.9220
27 BY5 0.9215
28 MD6 0.9215
29 5AD 0.9212
30 6HP 0.9205
31 PMP 0.9202
32 DTR 0.9201
33 OUB 0.9199
34 6J5 0.9192
35 DHC 0.9188
36 LR2 0.9185
37 PYU 0.9182
38 CMU 0.9161
39 CC5 0.9157
40 848 0.9151
41 CBE 0.9150
42 A4V 0.9147
43 PLP 0.9144
44 X0T 0.9144
45 CUH 0.9142
46 96Z 0.9132
47 FWD 0.9131
48 CLU 0.9126
49 C0H 0.9124
50 3IL 0.9124
51 0OL 0.9114
52 BZQ 0.9113
53 ONZ 0.9111
54 DAH 0.9106
55 6J9 0.9106
56 BVS 0.9103
57 LTN 0.9103
58 TOH 0.9094
59 FCD 0.9083
60 4OG 0.9081
61 BQ2 0.9081
62 9F8 0.9077
63 ZEA 0.9072
64 MW5 0.9071
65 5B2 0.9063
66 61M 0.9062
67 5V7 0.9061
68 XFE 0.9054
69 G6P 0.9045
70 3VW 0.9044
71 BIO 0.9044
72 JPB 0.9042
73 AUV 0.9042
74 3GV 0.9036
75 CHQ 0.9034
76 B5A 0.9028
77 4Z9 0.9028
78 0QW 0.9025
79 OSB 0.9025
80 TOM 0.9025
81 QMS 0.9024
82 X04 0.9019
83 LL1 0.9017
84 ZIQ 0.9014
85 ELH 0.9013
86 TR7 0.9009
87 NIY 0.9008
88 H35 0.9002
89 0FR 0.9001
90 1VK 0.8997
91 3TC 0.8992
92 IOP 0.8992
93 ENO 0.8989
94 S46 0.8986
95 3IP 0.8984
96 GNW 0.8982
97 C4E 0.8979
98 IOS 0.8979
99 7ZL 0.8978
100 B21 0.8978
101 I2E 0.8971
102 LTT 0.8968
103 3XH 0.8968
104 PQT 0.8960
105 1Q4 0.8960
106 CWD 0.8959
107 8OB 0.8957
108 L21 0.8956
109 4FP 0.8953
110 FUZ 0.8952
111 0OY 0.8940
112 78U 0.8939
113 TZM 0.8939
114 9BF 0.8938
115 ZON 0.8937
116 A7K 0.8935
117 TIA 0.8934
118 EYJ 0.8932
119 C53 0.8930
120 SOV 0.8926
121 3D8 0.8924
122 HA6 0.8923
123 9E3 0.8922
124 LIP 0.8922
125 67Y 0.8922
126 N9J 0.8921
127 FC2 0.8920
128 ALN 0.8919
129 PXP 0.8919
130 TB8 0.8918
131 5LI 0.8916
132 YE6 0.8914
133 CTE 0.8914
134 BG6 0.8914
135 9JT 0.8913
136 AVA 0.8911
137 HWD 0.8910
138 WVV 0.8908
139 EMU 0.8907
140 M5H 0.8907
141 BWD 0.8906
142 7PJ 0.8906
143 Q5M 0.8905
144 AMQ 0.8901
145 EQW 0.8900
146 KCH 0.8900
147 1A7 0.8900
148 IWD 0.8899
149 1YO 0.8897
150 BSA 0.8895
151 EXL 0.8893
152 AZC 0.8892
153 3SU 0.8888
154 7AP 0.8882
155 3D1 0.8882
156 HX8 0.8880
157 PLR 0.8880
158 5WN 0.8878
159 ZME 0.8878
160 5M2 0.8876
161 6HO 0.8874
162 FT6 0.8873
163 4GU 0.8872
164 4MP 0.8872
165 BRH 0.8871
166 1ER 0.8871
167 C0W 0.8870
168 SYE 0.8870
169 ERZ 0.8869
170 Q4G 0.8869
171 8YH 0.8867
172 ETV 0.8867
173 GO8 0.8866
174 5JT 0.8866
175 KTW 0.8865
176 0X2 0.8864
177 5F8 0.8864
178 2KU 0.8863
179 3IB 0.8862
180 5FL 0.8862
181 GLP 0.8861
182 N1E 0.8860
183 M02 0.8857
184 ZEZ 0.8856
185 D1G 0.8855
186 M74 0.8853
187 WV7 0.8852
188 EGR 0.8850
189 0QV 0.8848
190 5OO 0.8848
191 TCC 0.8848
192 5C1 0.8846
193 G14 0.8845
194 4R1 0.8844
195 L12 0.8841
196 XDL XYP 0.8839
197 AMR 0.8833
198 ZIP 0.8831
199 3L1 0.8830
200 4Z1 0.8829
201 1SF 0.8829
202 LVD 0.8828
203 H4T 0.8828
204 M6P 0.8827
205 LAH 0.8820
206 6L6 0.8819
207 D8Q 0.8816
208 36M 0.8814
209 LFQ 0.8812
210 WA2 0.8809
211 STT 0.8803
212 F06 0.8802
213 6NJ 0.8801
214 1AJ 0.8801
215 1PS 0.8800
216 B41 0.8799
217 0J2 0.8799
218 S7G 0.8798
219 NFK 0.8795
220 AC2 0.8794
221 HHV 0.8793
222 NQ7 0.8792
223 M01 0.8786
224 5F1 0.8784
225 P7Y 0.8782
226 YF3 0.8778
227 JCZ 0.8778
228 2L2 0.8774
229 CUQ 0.8773
230 7R4 0.8771
231 1QP 0.8768
232 ZYV 0.8767
233 SB7 0.8767
234 C82 0.8765
235 G30 0.8761
236 B2E 0.8760
237 ZZA 0.8759
238 TCR 0.8758
239 ZYW 0.8757
240 X6P 0.8756
241 BDI 0.8755
242 NEU 0.8754
243 MFR 0.8753
244 CFA 0.8747
245 RNK 0.8746
246 DIH 0.8745
247 6WR 0.8745
248 27M 0.8744
249 WCU 0.8742
250 6C5 0.8740
251 4FF 0.8740
252 MP5 0.8737
253 U2Z 0.8735
254 D2G 0.8734
255 D9Z 0.8733
256 RQD 0.8730
257 CCV 0.8730
258 F1P 0.8729
259 IQQ 0.8728
260 XYP XDN 0.8727
261 DA3 0.8726
262 OX2 0.8725
263 XIL 0.8724
264 OA1 0.8722
265 NFZ 0.8721
266 LLG 0.8718
267 LDC 0.8717
268 4BX 0.8712
269 JXQ 0.8711
270 PZP 0.8708
271 YOF 0.8707
272 4ZF 0.8704
273 PMM 0.8703
274 2L1 0.8699
275 D8Y 0.8697
276 ASE 0.8696
277 RUG 0.8695
278 EVO 0.8694
279 L5D 0.8693
280 JYE 0.8690
281 YZM 0.8687
282 5E4 0.8685
283 XDN XYP 0.8681
284 9VQ 0.8680
285 HWH 0.8677
286 TJM 0.8671
287 5WK 0.8670
288 LGT 0.8669
289 GB4 0.8666
290 3G1 0.8661
291 5PV 0.8660
292 0XR 0.8653
293 28A 0.8651
294 LLT 0.8650
295 FSA 0.8649
296 6MW 0.8648
297 HVE 0.8648
298 0NX 0.8646
299 DEW 0.8646
300 1HR 0.8645
301 6N4 0.8642
302 MDR 0.8639
303 3CA 0.8637
304 PUE 0.8635
305 SJK 0.8634
306 ZYC 0.8630
307 ZMG 0.8628
308 AEY 0.8627
309 AX4 0.8625
310 8Y7 0.8625
311 QUB 0.8623
312 1L5 0.8622
313 JYW 0.8619
314 XRS 0.8618
315 HL6 0.8616
316 Z25 0.8616
317 8MP 0.8613
318 JSX 0.8613
319 GA2 0.8612
320 S1D 0.8610
321 NEO 0.8606
322 A7Q 0.8605
323 7VY 0.8596
324 MPU 0.8593
325 JOV 0.8593
326 27K 0.8588
327 2VQ 0.8571
328 3C5 0.8557
329 RCM 0.8540
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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