Receptor
PDB id Resolution Class Description Source Keywords
5CJN 2.19 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 3-(3-OXO-3,4-DIHYDROQUINOXALIN-2-YL)ACRYLATE 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:806;
A:807;
A:801;
A:808;
A:805;
A:804;
A:802;
A:803;
 Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Invalid;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
52F A:809;
 Valid;
 none;
 submit data
218.209 C11 H10 N2 O3 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: 52F; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 52F 1 1
2 EYM 0.415385 0.784314
Similar Ligands (3D)
Ligand no: 1; Ligand: 52F; Similar ligands found: 476
No: Ligand Similarity coefficient
1 EV2 0.9523
2 YZ9 0.9446
3 22T 0.9405
4 1FE 0.9368
5 NAL 0.9315
6 IOP 0.9293
7 IQ5 0.9286
8 JY2 0.9273
9 LIG 0.9271
10 RSV 0.9264
11 0DF 0.9263
12 9KZ 0.9259
13 L1T 0.9257
14 9BF 0.9253
15 JTF 0.9249
16 CX4 0.9247
17 PIQ 0.9236
18 JXK 0.9227
19 TXW 0.9222
20 NK5 0.9222
21 I2E 0.9221
22 DX2 0.9215
23 R4E 0.9212
24 YE7 0.9211
25 5B2 0.9210
26 AMR 0.9207
27 6JO 0.9201
28 RVE 0.9187
29 EV3 0.9186
30 0OK 0.9186
31 3SU 0.9184
32 2JX 0.9175
33 TRP 0.9173
34 8YH 0.9166
35 2GQ 0.9164
36 DDC 0.9164
37 7EH 0.9164
38 4AU 0.9156
39 BSA 0.9147
40 AXX 0.9144
41 27K 0.9143
42 6DQ 0.9143
43 GHQ 0.9141
44 C4E 0.9140
45 KU1 0.9136
46 4CN 0.9134
47 D87 0.9125
48 108 0.9123
49 1V4 0.9113
50 HWH 0.9112
51 96Z 0.9110
52 3AK 0.9107
53 3WL 0.9107
54 ASE 0.9107
55 8Y7 0.9102
56 8RK 0.9102
57 AZY 0.9099
58 AJ1 0.9096
59 4Z9 0.9096
60 L07 0.9095
61 LP8 0.9093
62 NIY 0.9093
63 2QV 0.9091
64 D25 0.9088
65 7L4 0.9087
66 1Q4 0.9084
67 YE6 0.9083
68 2QU 0.9081
69 1HP 0.9072
70 JHY 0.9072
71 TCR 0.9069
72 1V3 0.9067
73 5E5 0.9067
74 5WN 0.9064
75 D2G 0.9064
76 PMM 0.9055
77 35K 0.9054
78 D26 0.9051
79 0UL 0.9049
80 0QA 0.9048
81 XG1 0.9043
82 F40 0.9026
83 JYE 0.9021
84 OTA 0.9021
85 FZ0 0.9015
86 SYE 0.9015
87 PMP 0.9015
88 HRM 0.9013
89 N7I 0.9009
90 MUX 0.9008
91 2UD 0.9002
92 1AJ 0.9002
93 6QT 0.9002
94 HMZ 0.9001
95 F5C 0.9001
96 D80 0.8999
97 J1K 0.8997
98 5WT 0.8997
99 39Z 0.8996
100 PUE 0.8996
101 6HP 0.8995
102 4BX 0.8994
103 ZIP 0.8993
104 SU9 0.8993
105 OLU 0.8989
106 5VU 0.8988
107 FT6 0.8986
108 28S 0.8986
109 3D3 0.8981
110 VM1 0.8981
111 AP6 0.8980
112 5NN 0.8979
113 ET0 0.8979
114 57D 0.8978
115 761 0.8978
116 FCW 0.8974
117 0SX 0.8974
118 QUB 0.8970
119 NYJ 0.8969
120 M78 0.8969
121 9XZ 0.8965
122 3NM 0.8964
123 SRO 0.8964
124 109 0.8963
125 QIV 0.8961
126 C09 0.8960
127 AJG 0.8959
128 J38 0.8959
129 5EZ 0.8956
130 K7H 0.8956
131 JCZ 0.8954
132 1EB 0.8954
133 H4B 0.8954
134 SJK 0.8954
135 KLV 0.8953
136 ZZA 0.8951
137 6C9 0.8951
138 KMY 0.8948
139 RDV 0.8947
140 FER 0.8946
141 6XC 0.8943
142 M28 0.8942
143 833 0.8940
144 WLH 0.8938
145 OPA 0.8938
146 E6Q 0.8938
147 Q0K 0.8935
148 1R5 0.8934
149 X2M 0.8931
150 CUE 0.8931
151 5SJ 0.8931
152 5WS 0.8931
153 DX7 0.8931
154 2P3 0.8929
155 6MW 0.8928
156 BIO 0.8925
157 SNJ 0.8925
158 KMP 0.8923
159 JXT 0.8923
160 DHC 0.8921
161 A7H 0.8920
162 HNT 0.8920
163 3VQ 0.8916
164 6N4 0.8916
165 0MB 0.8915
166 ML1 0.8915
167 7KE 0.8915
168 X0T 0.8914
169 NFZ 0.8911
170 Q5M 0.8910
171 4FE 0.8909
172 ZEA 0.8903
173 36M 0.8903
174 KXN 0.8901
175 S62 0.8901
176 A9B 0.8901
177 KLE 0.8898
178 MKN 0.8897
179 DTR 0.8897
180 L1O 0.8894
181 P7V 0.8892
182 2FX 0.8891
183 JMG 0.8890
184 P4L 0.8890
185 COL 0.8890
186 A73 0.8888
187 3GX 0.8888
188 A6W 0.8887
189 JYT 0.8887
190 HH6 0.8886
191 5TO 0.8884
192 GOE 0.8880
193 M9N 0.8879
194 EUH 0.8879
195 NVS 0.8879
196 6P3 0.8877
197 DXK 0.8876
198 ZHA 0.8874
199 PRL 0.8872
200 JVD 0.8871
201 MD6 0.8870
202 8CC 0.8869
203 TEF 0.8869
204 JGY 0.8869
205 6C8 0.8867
206 3JC 0.8865
207 H2B 0.8864
208 IBP 0.8864
209 PLP 0.8864
210 D1G 0.8864
211 4UM 0.8863
212 Y3L 0.8862
213 G6P 0.8862
214 OAI 0.8861
215 25F 0.8860
216 D8Q 0.8860
217 7FU 0.8859
218 6FB 0.8858
219 KWB 0.8857
220 3F4 0.8856
221 P1J 0.8855
222 STV 0.8855
223 5OO 0.8854
224 9JT 0.8854
225 D64 0.8848
226 34L 0.8847
227 20D 0.8846
228 DFL 0.8846
229 RGK 0.8845
230 3VX 0.8844
231 WA2 0.8843
232 LC1 0.8842
233 KLS 0.8842
234 N1E 0.8841
235 B5A 0.8840
236 OA4 0.8840
237 657 0.8839
238 BQ2 0.8838
239 LI7 0.8838
240 ITE 0.8838
241 IQZ 0.8837
242 4AB 0.8837
243 CKA 0.8836
244 4HG 0.8835
245 N4E 0.8835
246 C8O 0.8835
247 5ER 0.8835
248 2LW 0.8834
249 AC2 0.8834
250 B61 0.8831
251 UN3 0.8828
252 HBI 0.8828
253 531 0.8827
254 A05 0.8822
255 363 0.8821
256 SZ5 0.8821
257 BHS 0.8821
258 HA6 0.8820
259 NDD 0.8817
260 AUG 0.8817
261 XCG 0.8816
262 H75 0.8816
263 FHV 0.8811
264 KF5 0.8811
265 1V1 0.8809
266 JAH 0.8809
267 HBO 0.8809
268 ODK 0.8808
269 RF2 0.8808
270 LR2 0.8807
271 9NB 0.8806
272 4ZF 0.8806
273 4AF 0.8806
274 GO2 0.8805
275 JBZ 0.8805
276 7N8 0.8805
277 PNP 0.8804
278 1A5 0.8803
279 ML2 0.8800
280 UQ1 0.8796
281 CDJ 0.8796
282 NIF 0.8795
283 K82 0.8794
284 NKI 0.8794
285 CFA 0.8792
286 GEN 0.8791
287 LRW 0.8788
288 4I8 0.8788
289 UN9 0.8787
290 AQN 0.8785
291 BXS 0.8785
292 AVX 0.8784
293 M4N 0.8783
294 KWV 0.8783
295 ZSP 0.8780
296 0NX 0.8778
297 NPX 0.8778
298 47V 0.8778
299 SJR 0.8778
300 CG 0.8777
301 M3W 0.8777
302 B4L 0.8776
303 S0D 0.8772
304 ZEZ 0.8772
305 RKY 0.8770
306 H35 0.8769
307 NPS 0.8769
308 EZL 0.8767
309 WA1 0.8766
310 BVS 0.8764
311 FY8 0.8763
312 0ON 0.8762
313 FSE 0.8760
314 HWB 0.8760
315 7MX 0.8758
316 5ZM 0.8757
317 2J1 0.8757
318 VT3 0.8757
319 GJG 0.8756
320 C0W 0.8756
321 QUE 0.8755
322 6C5 0.8754
323 P83 0.8752
324 0K7 0.8750
325 BG6 0.8742
326 EES 0.8740
327 G14 0.8737
328 N91 0.8737
329 K4T 0.8736
330 LTN 0.8736
331 40N 0.8736
332 NAG 0.8736
333 3D8 0.8735
334 TMG 0.8735
335 GJK 0.8735
336 5XL 0.8729
337 1CE 0.8728
338 AGI 0.8727
339 1XS 0.8727
340 0H5 0.8727
341 B2E 0.8726
342 Q8G 0.8724
343 EI1 0.8723
344 L15 0.8721
345 S98 0.8721
346 49P 0.8720
347 3IL 0.8719
348 5TT 0.8719
349 1Q2 0.8719
350 II4 0.8719
351 5M2 0.8718
352 1OT 0.8717
353 RA7 0.8715
354 2D2 0.8714
355 4R1 0.8714
356 3W6 0.8712
357 3W3 0.8712
358 20N 0.8712
359 GC2 0.8711
360 CBE 0.8710
361 2WU 0.8708
362 DT7 0.8707
363 MMJ 0.8702
364 CHQ 0.8701
365 5O6 0.8701
366 0FR 0.8700
367 FNT 0.8700
368 X0U 0.8698
369 DY8 0.8696
370 NAR 0.8696
371 KW8 0.8695
372 A98 0.8693
373 6FG 0.8691
374 CIY 0.8690
375 4NP 0.8690
376 0SY 0.8688
377 FCD 0.8687
378 6L6 0.8685
379 4NS 0.8683
380 CT0 0.8683
381 801 0.8683
382 O9Q 0.8682
383 PXP 0.8682
384 EAE 0.8682
385 PZP 0.8682
386 EE8 0.8681
387 E9L 0.8680
388 D9Z 0.8676
389 ADL 0.8675
390 LZ5 0.8674
391 8V8 0.8671
392 DAH 0.8671
393 PTR 0.8670
394 MS0 0.8669
395 W8L 0.8665
396 RHN 0.8664
397 ZRK 0.8661
398 3VS 0.8658
399 HDI 0.8657
400 HPZ 0.8656
401 RDT 0.8651
402 B15 0.8651
403 O9Z 0.8649
404 397 0.8647
405 C9M 0.8647
406 GJW 0.8645
407 QR2 0.8644
408 SDN 0.8642
409 6SD 0.8641
410 M9K 0.8640
411 H2W 0.8640
412 122 0.8635
413 UAY 0.8634
414 92O 0.8633
415 PLR 0.8630
416 S0A 0.8629
417 B0K 0.8628
418 QS4 0.8627
419 BA5 0.8626
420 DRG 0.8622
421 0LA 0.8621
422 120 0.8620
423 1BW 0.8619
424 K3D 0.8618
425 68B 0.8617
426 QNM 0.8616
427 4FC 0.8616
428 HC4 0.8613
429 TID 0.8612
430 5XK 0.8611
431 28A 0.8609
432 LU2 0.8607
433 QME 0.8607
434 AVA 0.8605
435 N18 0.8604
436 6DH 0.8604
437 ZRL 0.8601
438 6H2 0.8601
439 3WN 0.8600
440 3WO 0.8600
441 1Q1 0.8599
442 NPL 0.8599
443 4KR 0.8599
444 E92 0.8598
445 7PS 0.8598
446 5H6 0.8597
447 GB4 0.8597
448 4QY 0.8597
449 PNX 0.8596
450 9CE 0.8589
451 DFV 0.8582
452 EQU 0.8582
453 VUP 0.8582
454 3WK 0.8581
455 IS2 0.8581
456 72D 0.8581
457 BGU 0.8579
458 6BK 0.8578
459 8EQ 0.8576
460 2L1 0.8573
461 NBV 0.8571
462 F1X 0.8571
463 4GU 0.8571
464 AH3 0.8569
465 9R5 0.8567
466 BDI 0.8558
467 78U 0.8552
468 VC3 0.8550
469 A8D 0.8546
470 2L2 0.8537
471 AD6 0.8537
472 S7P 0.8535
473 EST 0.8533
474 SWX 0.8529
475 EY2 0.8528
476 E1K 0.8510
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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