Receptor
PDB id Resolution Class Description Source Keywords
5C9U 1.95 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-(2-(2,4-DICHLOROPHENYL)HYDRAZINYL)-2-OXOACET MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) FRAGMENT COMPLEX ACETYL-TRANSFERASE 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
4Z1 A:803;
 Valid;
 none;
 submit data
249.051 C8 H6 Cl2 N2 O3 c1cc(...
MG A:802;
A:801;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
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: 4Z1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4Z1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4Z1; Similar ligands found: 413
No: Ligand Similarity coefficient
1 TCC 0.9395
2 TB8 0.9378
3 0UL 0.9350
4 D1Y 0.9347
5 H4B 0.9318
6 GB4 0.9316
7 5VU 0.9312
8 AJG 0.9306
9 EQW 0.9305
10 Y3L 0.9303
11 H2B 0.9292
12 OLU 0.9274
13 XIF XYP 0.9267
14 HH6 0.9261
15 6C8 0.9257
16 TRP 0.9251
17 FF2 0.9250
18 9JT 0.9248
19 F18 0.9242
20 DHC 0.9239
21 XI7 0.9233
22 3SU 0.9229
23 KYN 0.9220
24 C53 0.9207
25 YE6 0.9206
26 LR2 0.9196
27 F40 0.9193
28 6C9 0.9192
29 ERZ 0.9187
30 1V1 0.9182
31 20D 0.9180
32 DFL 0.9175
33 3IL 0.9173
34 GB5 0.9166
35 DTR 0.9157
36 HA6 0.9155
37 ZRK 0.9153
38 A73 0.9152
39 848 0.9148
40 U13 0.9145
41 HBI 0.9141
42 A9B 0.9141
43 25F 0.9140
44 WLH 0.9138
45 LTN 0.9130
46 EQA 0.9117
47 2FX 0.9115
48 AJD 0.9114
49 1YO 0.9110
50 PQT 0.9110
51 CFA 0.9107
52 P2L 0.9100
53 5OO 0.9098
54 I2E 0.9092
55 363 0.9088
56 TMG 0.9088
57 S0D 0.9087
58 XCG 0.9086
59 3IP 0.9086
60 C82 0.9084
61 7ZL 0.9084
62 PIQ 0.9083
63 11X 0.9082
64 4AB 0.9082
65 IOP 0.9076
66 DXK 0.9075
67 XYP XIF 0.9074
68 AMR 0.9074
69 7PJ 0.9072
70 6C5 0.9072
71 P4L 0.9068
72 HC4 0.9064
73 PLP 0.9064
74 ENO 0.9062
75 1V4 0.9060
76 DAH 0.9058
77 RNK 0.9056
78 ZZA 0.9055
79 HXY 0.9055
80 833 0.9052
81 BVS 0.9051
82 H35 0.9049
83 YF3 0.9048
84 AOY 0.9043
85 6J5 0.9038
86 2D2 0.9036
87 B1J 0.9032
88 FZM 0.9031
89 MP5 0.9030
90 BIO 0.9028
91 BQ2 0.9022
92 2PV 0.9020
93 N9J 0.9017
94 ZRL 0.9017
95 C4E 0.9012
96 FC2 0.9011
97 4FP 0.9009
98 AKD 0.9008
99 B21 0.9007
100 LZ5 0.9005
101 JA5 0.9004
102 C0W 0.9003
103 2GQ 0.9001
104 5WN 0.9000
105 1FE 0.8999
106 2L1 0.8998
107 1XS 0.8998
108 3TC 0.8993
109 ZSP 0.8991
110 A51 0.8990
111 0SY 0.8990
112 GVY 0.8989
113 F06 0.8986
114 TPM 0.8985
115 7L4 0.8983
116 0XR 0.8982
117 DUR 0.8980
118 FCW 0.8980
119 5S9 0.8977
120 5TO 0.8976
121 QIV 0.8974
122 XDN XYP 0.8973
123 B5A 0.8971
124 6DQ 0.8969
125 2PK 0.8964
126 78Y 0.8961
127 JF8 0.8954
128 NFZ 0.8953
129 L03 0.8951
130 CX4 0.8950
131 KMY 0.8948
132 P81 0.8945
133 5O6 0.8944
134 NAL 0.8939
135 3D8 0.8937
136 GO2 0.8936
137 AVA 0.8936
138 28A 0.8936
139 WCU 0.8936
140 JCZ 0.8934
141 NIF 0.8934
142 XYP XYP 0.8932
143 7ZO 0.8932
144 ZEC 0.8931
145 657 0.8931
146 JAH 0.8930
147 4AU 0.8929
148 P7Y 0.8928
149 5C1 0.8927
150 PPY 0.8925
151 GNW 0.8925
152 LL1 0.8925
153 4Z0 0.8924
154 IQQ 0.8924
155 GXD 0.8922
156 II4 0.8922
157 3GX 0.8921
158 GJG 0.8920
159 F90 0.8919
160 EUH 0.8919
161 FER 0.8919
162 TYR 0.8918
163 B41 0.8916
164 5H6 0.8915
165 1A5 0.8915
166 XYP XDN 0.8913
167 5F8 0.8912
168 9BF 0.8911
169 HPP 0.8905
170 XDL XYP 0.8904
171 6C4 0.8903
172 SSY 0.8902
173 PLR 0.8901
174 2JX 0.8900
175 MPP 0.8900
176 9VZ 0.8896
177 TOM 0.8896
178 G14 0.8895
179 FT2 0.8894
180 9CE 0.8894
181 J4K 0.8894
182 E9S 0.8893
183 0DF 0.8892
184 5FL 0.8891
185 N1E 0.8890
186 JPB 0.8889
187 G6P 0.8888
188 X48 0.8886
189 DCZ 0.8883
190 109 0.8877
191 TOH 0.8876
192 HWD 0.8876
193 96Z 0.8875
194 NPS 0.8873
195 KLE 0.8872
196 L5D 0.8871
197 LSQ 0.8870
198 4I8 0.8869
199 PMP 0.8868
200 VM1 0.8868
201 JF5 0.8865
202 S0W 0.8862
203 2HC 0.8859
204 T03 0.8858
205 37E 0.8857
206 Z70 0.8855
207 HMZ 0.8854
208 UAY 0.8848
209 SWX 0.8847
210 A6W 0.8845
211 4BF 0.8843
212 5NN 0.8841
213 QME 0.8841
214 BGU 0.8838
215 1PS 0.8837
216 2J5 0.8836
217 4FE 0.8834
218 5B2 0.8833
219 WV7 0.8832
220 DBS 0.8831
221 5NR 0.8831
222 GXG 0.8829
223 2UZ 0.8827
224 1V3 0.8827
225 1KN 0.8825
226 531 0.8822
227 STV 0.8821
228 P80 0.8819
229 IS2 0.8817
230 NY4 0.8814
231 3VQ 0.8814
232 MD6 0.8814
233 7AP 0.8813
234 XYS XYS 0.8810
235 5E5 0.8807
236 0NX 0.8807
237 6FB 0.8804
238 6ZX 0.8802
239 5M2 0.8802
240 9PL 0.8801
241 MBP 0.8800
242 XIL 0.8798
243 MUR 0.8797
244 4FF 0.8797
245 BG6 0.8796
246 397 0.8795
247 FTV 0.8792
248 PLP PMP 0.8791
249 27K 0.8791
250 3R4 0.8791
251 4CN 0.8790
252 GLR 0.8790
253 78U 0.8789
254 K7H 0.8789
255 RCV 0.8789
256 NEU 0.8789
257 3VS 0.8787
258 TCA 0.8786
259 0OO 0.8785
260 SB7 0.8785
261 DDU 0.8783
262 TYC 0.8781
263 AVX 0.8779
264 NIY 0.8778
265 E9L 0.8778
266 1EB 0.8777
267 ZEZ 0.8776
268 BP7 0.8776
269 4Z9 0.8773
270 EAT 0.8773
271 JPQ 0.8772
272 MXD 0.8772
273 3IB 0.8771
274 DXG 0.8768
275 0NJ 0.8768
276 SB9 0.8767
277 12R 0.8766
278 FT6 0.8765
279 GZV 0.8763
280 6Q3 0.8762
281 ZEA 0.8761
282 QUB 0.8760
283 E3X 0.8757
284 5F5 0.8756
285 4UM 0.8756
286 SBK 0.8754
287 FUZ 0.8754
288 TJM 0.8754
289 4HB 0.8752
290 Q4G 0.8751
291 PXP 0.8748
292 CHQ 0.8747
293 D9Z 0.8747
294 L22 0.8746
295 API 0.8744
296 47V 0.8743
297 P4T 0.8740
298 NK5 0.8739
299 4YZ 0.8739
300 H75 0.8738
301 FHV 0.8737
302 NQ7 0.8736
303 K80 0.8736
304 MJW 0.8734
305 PZP 0.8733
306 5ER 0.8733
307 3NM 0.8732
308 Y4L 0.8729
309 2QC 0.8728
310 ODK 0.8727
311 XYP XYS 0.8727
312 STT 0.8727
313 X2M 0.8726
314 CK2 0.8726
315 NFM 0.8723
316 X04 0.8723
317 TIA 0.8722
318 GZ2 0.8721
319 51Y 0.8720
320 Q5M 0.8718
321 S60 0.8717
322 1Q4 0.8715
323 EMU 0.8713
324 XIZ 0.8712
325 2QU 0.8709
326 CMU 0.8709
327 5WK 0.8707
328 ZIP 0.8706
329 MR6 0.8705
330 3ZB 0.8704
331 7VY 0.8701
332 0FR 0.8700
333 6HP 0.8699
334 C0H 0.8699
335 KTW 0.8698
336 4BY 0.8697
337 A6P 0.8694
338 HAR 0.8690
339 KPV 0.8688
340 MPU 0.8688
341 GLP 0.8686
342 ZYQ 0.8685
343 0LO 0.8681
344 X6W 0.8680
345 LR8 0.8680
346 TU0 0.8680
347 4BL 0.8675
348 3LJ 0.8675
349 108 0.8674
350 ETV 0.8673
351 K82 0.8673
352 SX2 0.8671
353 HRM 0.8668
354 NFK 0.8666
355 1BW 0.8664
356 8NX 0.8664
357 AP6 0.8663
358 ZME 0.8659
359 UNJ 0.8656
360 EXR 0.8656
361 GJK 0.8655
362 JVD 0.8654
363 PPT 0.8651
364 GO8 0.8650
365 3Y7 0.8650
366 JBZ 0.8649
367 EUE 0.8648
368 HCI 0.8646
369 YPN 0.8645
370 4GU 0.8644
371 XRS 0.8644
372 RLG 0.8642
373 ITW 0.8639
374 ESI 0.8639
375 3WK 0.8638
376 HSX 0.8635
377 14N 0.8634
378 AX4 0.8628
379 8YH 0.8628
380 CXH 0.8627
381 8XL 0.8626
382 EZL 0.8625
383 4ZF 0.8622
384 P1J 0.8621
385 3L1 0.8619
386 M83 0.8619
387 UL1 0.8619
388 U14 0.8617
389 AHC 0.8615
390 LEL 0.8613
391 NQH 0.8612
392 7FU 0.8612
393 XYS XYP 0.8612
394 CX6 0.8607
395 YE7 0.8598
396 4G2 0.8597
397 1QV 0.8597
398 1ZC 0.8597
399 QH3 0.8596
400 AEY 0.8595
401 9NB 0.8592
402 D6G 0.8591
403 A5E 0.8580
404 BSA 0.8573
405 KWB 0.8568
406 HHS 0.8566
407 7O4 0.8563
408 EE8 0.8555
409 NEO 0.8554
410 6N4 0.8554
411 S0A 0.8551
412 S8G 0.8517
413 9UL 0.8509
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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