Receptor
PDB id Resolution Class Description Source Keywords
5ECV 2.09 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-HYDROXY-4-(4-METHYL-1H-INDOL-5-YL)-4-OXOBUT-A CID MYCOBACTERIUM TUBERCULOSIS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
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
5M2 A:802;
 Valid;
 none;
 submit data
245.231 C13 H11 N O4 Cc1c2...
MG A:801;
 Part of Protein;
 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 (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: 5M2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5M2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5M2; Similar ligands found: 353
No: Ligand Similarity coefficient
1 5ER 0.9426
2 D1Y 0.9374
3 C0V 0.9341
4 E9S 0.9333
5 BXS 0.9333
6 SJK 0.9303
7 ESJ 0.9265
8 JVD 0.9248
9 WG8 0.9246
10 BVS 0.9241
11 0OK 0.9233
12 GZV 0.9221
13 KU1 0.9186
14 FNT 0.9152
15 UN9 0.9138
16 Q2S 0.9138
17 AVX 0.9137
18 6DQ 0.9114
19 4FC 0.9091
20 TYP 0.9086
21 PMM 0.9084
22 QME 0.9077
23 3L1 0.9076
24 WDW 0.9063
25 E6Q 0.9061
26 5VU 0.9060
27 H4B 0.9052
28 RSV 0.9037
29 00G 0.9036
30 47X 0.9034
31 PLP 0.9029
32 ZEA 0.9027
33 B5A 0.9025
34 4CN 0.9015
35 BMC 0.9014
36 WCU 0.9012
37 JSX 0.9007
38 6QT 0.9004
39 7EH 0.9004
40 0DF 0.9000
41 EQA 0.9000
42 1HP 0.8997
43 3G3 0.8996
44 35K 0.8995
45 TVC 0.8991
46 68C 0.8989
47 OLU 0.8988
48 S1D 0.8986
49 109 0.8982
50 EAT 0.8981
51 A05 0.8981
52 D64 0.8978
53 9JT 0.8974
54 Q92 0.8973
55 FCW 0.8967
56 GF7 0.8967
57 2QV 0.8965
58 RPN 0.8963
59 ALJ 0.8955
60 8EU 0.8954
61 DX6 0.8954
62 STV 0.8952
63 6H2 0.8949
64 NOC 0.8948
65 ARJ 0.8948
66 ENG 0.8948
67 H2B 0.8946
68 HBI 0.8943
69 MQR 0.8942
70 J1K 0.8942
71 1AJ 0.8939
72 833 0.8935
73 5WK 0.8935
74 Z3R 0.8934
75 GXD 0.8931
76 9KZ 0.8930
77 5CK 0.8929
78 LIG 0.8929
79 2L1 0.8922
80 6P3 0.8922
81 QNM 0.8920
82 7L4 0.8920
83 0UL 0.8919
84 VBC 0.8918
85 AQN 0.8915
86 3WN 0.8908
87 3WO 0.8908
88 1V4 0.8905
89 2JX 0.8900
90 EES 0.8897
91 CHQ 0.8894
92 RKY 0.8894
93 SCE 0.8894
94 PRL 0.8893
95 4AU 0.8887
96 22T 0.8884
97 B2E 0.8883
98 0HY 0.8881
99 NAL 0.8878
100 GXG 0.8876
101 5R9 0.8875
102 GJG 0.8874
103 1SF 0.8874
104 L2K 0.8872
105 AP6 0.8868
106 C4E 0.8867
107 T21 0.8866
108 EMU 0.8865
109 S0D 0.8864
110 H0V 0.8862
111 5S9 0.8861
112 848 0.8860
113 Q0K 0.8859
114 GEN 0.8858
115 WV7 0.8856
116 I2E 0.8854
117 7ZO 0.8851
118 9ME 0.8850
119 BIO 0.8850
120 1FL 0.8848
121 CBE 0.8845
122 2QU 0.8843
123 5CQ 0.8841
124 F91 0.8840
125 NEO 0.8839
126 F40 0.8839
127 XDL XYP 0.8839
128 Z25 0.8838
129 TID 0.8838
130 U4J 0.8838
131 S0A 0.8837
132 BZM 0.8829
133 TRP 0.8828
134 1V3 0.8825
135 CG 0.8825
136 TVZ 0.8825
137 0X2 0.8823
138 2L2 0.8823
139 H75 0.8822
140 G1L 0.8822
141 856 0.8822
142 7FZ 0.8821
143 4AB 0.8821
144 KW7 0.8821
145 1Q4 0.8821
146 4AF 0.8820
147 LR2 0.8820
148 KTM 0.8818
149 G30 0.8818
150 4BX 0.8816
151 HA6 0.8816
152 3F4 0.8815
153 MT6 0.8814
154 PIQ 0.8814
155 0K7 0.8812
156 DX2 0.8808
157 ZW2 0.8805
158 SZ5 0.8804
159 4Z1 0.8802
160 4ZF 0.8801
161 GJB 0.8799
162 D9Z 0.8799
163 A45 0.8795
164 DFL 0.8794
165 RGK 0.8793
166 7PS 0.8792
167 XYS XYS 0.8792
168 JCZ 0.8791
169 20D 0.8790
170 HH6 0.8789
171 YX1 0.8788
172 4UM 0.8788
173 STZ 0.8788
174 5O6 0.8788
175 4HG 0.8787
176 H35 0.8786
177 LWA 0.8786
178 G2V 0.8786
179 D25 0.8786
180 NEU 0.8780
181 1EB 0.8779
182 1R5 0.8778
183 TPM 0.8778
184 6BK 0.8777
185 4JV 0.8772
186 1BW 0.8771
187 NYJ 0.8770
188 6WR 0.8769
189 3WL 0.8767
190 FT6 0.8766
191 2GQ 0.8765
192 D26 0.8764
193 B15 0.8764
194 M3W 0.8762
195 397 0.8761
196 EYY 0.8758
197 25F 0.8758
198 BGN 0.8757
199 0SY 0.8754
200 P4T 0.8753
201 NPX 0.8750
202 CTE 0.8748
203 NFZ 0.8743
204 Q4G 0.8743
205 A8D 0.8742
206 1XS 0.8741
207 97K 0.8740
208 PE2 0.8740
209 MPU 0.8738
210 4L2 0.8736
211 DBS 0.8736
212 XIL 0.8735
213 JOE 0.8734
214 AJG 0.8734
215 2P3 0.8733
216 CX6 0.8732
217 VT3 0.8731
218 AV4 0.8731
219 2AX 0.8730
220 92O 0.8729
221 0HZ 0.8728
222 1V1 0.8728
223 A9B 0.8727
224 1OT 0.8726
225 QUG 0.8725
226 272 0.8724
227 801 0.8718
228 52F 0.8718
229 PNX 0.8717
230 6SD 0.8717
231 YE7 0.8715
232 A73 0.8713
233 IQQ 0.8712
234 8Y7 0.8712
235 6WU 0.8711
236 7PJ 0.8710
237 121 0.8707
238 HHB 0.8705
239 ZRK 0.8704
240 XEV 0.8702
241 28A 0.8701
242 KTV 0.8701
243 TCR 0.8701
244 HPK 0.8699
245 EMF 0.8699
246 245 0.8699
247 3GX 0.8698
248 3D3 0.8698
249 LU2 0.8695
250 XYP XDN 0.8693
251 120 0.8690
252 OUG 0.8690
253 D8Q 0.8689
254 7G2 0.8688
255 BX4 0.8687
256 WA1 0.8684
257 E9L 0.8684
258 P7V 0.8683
259 3GV 0.8681
260 0XR 0.8681
261 E92 0.8680
262 XDN XYP 0.8680
263 XYP XYS 0.8680
264 HPX 0.8675
265 7QY 0.8674
266 YE6 0.8674
267 122 0.8673
268 BMZ 0.8673
269 5NN 0.8673
270 IXG 0.8673
271 6FX 0.8671
272 JCQ 0.8670
273 7AP 0.8669
274 H2W 0.8669
275 QKU 0.8669
276 4GU 0.8669
277 OUA 0.8668
278 BSU 0.8666
279 2PV 0.8664
280 1DR 0.8662
281 5ZM 0.8661
282 MR6 0.8655
283 5C1 0.8654
284 NK5 0.8653
285 FY8 0.8653
286 MR5 0.8652
287 4Z9 0.8651
288 NXB 0.8649
289 4YE 0.8648
290 0FR 0.8647
291 5XM 0.8646
292 WLH 0.8644
293 CT0 0.8640
294 124 0.8636
295 6F3 0.8635
296 135 0.8635
297 U55 0.8634
298 CDJ 0.8634
299 MR4 0.8633
300 7N8 0.8633
301 FTK 0.8630
302 LTN 0.8627
303 NKI 0.8624
304 88X 0.8620
305 W8L 0.8620
306 4MP 0.8619
307 ESE 0.8618
308 27K 0.8618
309 GB4 0.8618
310 14N 0.8617
311 3SU 0.8613
312 CWE 0.8611
313 YZ9 0.8610
314 BSV 0.8610
315 P4L 0.8606
316 08C 0.8598
317 FBC 0.8598
318 6DH 0.8597
319 GA2 0.8595
320 ZYC 0.8594
321 NQ7 0.8589
322 0J2 0.8589
323 LJ1 0.8587
324 M25 0.8586
325 A63 0.8585
326 WF4 0.8583
327 SJR 0.8579
328 JL7 0.8576
329 2PK 0.8576
330 LIT 0.8575
331 M1D 0.8572
332 1Q2 0.8572
333 27F 0.8568
334 JF5 0.8565
335 8MP 0.8564
336 EP1 0.8563
337 AOY 0.8556
338 5TO 0.8556
339 0RB 0.8554
340 GB5 0.8553
341 5XL 0.8551
342 RYY 0.8551
343 EEY 0.8550
344 Q5M 0.8550
345 0MB 0.8546
346 WA2 0.8544
347 5TU 0.8543
348 CR4 0.8538
349 GI2 0.8536
350 TEF 0.8532
351 J27 0.8530
352 0RY 0.8526
353 GW9 0.8525
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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