Receptor
PDB id Resolution Class Description Source Keywords
5JZB 2.1 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF HSAD BOUND TO 3,5-DICHLOROBENZENE SULPH MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) HSAD M. TUBERCULOSIS CHOLESTEROL INHIBITOR MCP-HYDROLASEHYDROLASE
Ref.: INVESTIGATION OF THE MYCOBACTERIAL ENZYME HSAD AS A POTENTIAL NOVEL TARGET FOR ANTI-TUBERCULAR AGENTS U FRAGMENT-BASED DRUG DESIGN APPROACH. BR. J. PHARMACOL. V. 174 2209 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6OT B:301;
A:301;
 Valid;
Valid;
 none;
none;
 ic50 = 0.41 mM
226.08 C6 H5 Cl2 N O2 S c1c(c...
PO4 A:302;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WUF 1.9 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF S114A MUTANT OF HSAD FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 4,9DSHA MYCOBACTERIUM TUBERCULOSIS HYDROLASE
Ref.: CHARACTERIZATION OF A CARBON-CARBON HYDROLASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN CHOLESTEROL METABOLISM. J. BIOL. CHEM. V. 285 434 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6OT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6OT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6OT; Similar ligands found: 497
No: Ligand Similarity coefficient
1 FBU 0.9870
2 MJ2 0.9830
3 A13 0.9783
4 UFV 0.9572
5 XCZ 0.9572
6 D1X 0.9529
7 34D 0.9527
8 ORO 0.9516
9 FBW 0.9450
10 AW5 0.9447
11 K5W 0.9445
12 DOR 0.9442
13 OXC 0.9434
14 51R 0.9410
15 4SX 0.9360
16 QSH 0.9326
17 DA4 0.9294
18 C2U 0.9290
19 X0V 0.9288
20 EDR 0.9276
21 4FH 0.9272
22 KFH 0.9267
23 FGZ 0.9262
24 7WR 0.9260
25 DHK 0.9260
26 EKZ 0.9259
27 4CS 0.9252
28 FB2 0.9251
29 AS3 0.9249
30 DIU 0.9230
31 PMB 0.9222
32 4XS 0.9218
33 FOT 0.9214
34 ZZ3 0.9213
35 GDE 0.9211
36 EYK 0.9202
37 NMJ 0.9194
38 3HB 0.9183
39 4XV 0.9181
40 IJZ 0.9177
41 WCE 0.9175
42 OVV 0.9174
43 3NT 0.9174
44 IFP 0.9170
45 EV0 0.9170
46 2AL 0.9165
47 3FH 0.9163
48 BRT 0.9163
49 GAB 0.9152
50 3AB 0.9142
51 DBX 0.9137
52 3BZ 0.9135
53 B2J 0.9125
54 53C 0.9116
55 SVD 0.9112
56 KBB 0.9110
57 EDM 0.9109
58 2PG 0.9107
59 3MB 0.9094
60 2A7 0.9093
61 8GC 0.9091
62 JKZ 0.9090
63 23J 0.9085
64 UNC 0.9079
65 4NC 0.9077
66 3OC 0.9076
67 HJP 0.9068
68 3AL 0.9066
69 KTA 0.9063
70 VNL 0.9055
71 S76 0.9053
72 QUS 0.9051
73 GP9 0.9044
74 EVA 0.9040
75 MWP 0.9039
76 FBV 0.9037
77 5HN 0.9028
78 FA3 0.9022
79 7MU 0.9022
80 DHB 0.9022
81 E35 0.9019
82 FB1 0.9013
83 M1Z 0.8995
84 IHB 0.8992
85 PZI 0.8990
86 BGC 0.8986
87 GLC 0.8985
88 II6 0.8984
89 DRL 0.8981
90 J9T 0.8980
91 P9P 0.8978
92 9TW 0.8978
93 GTR 0.8977
94 QSB 0.8977
95 BDP 0.8971
96 DBH 0.8968
97 3HA 0.8968
98 CHB 0.8965
99 OW4 0.8964
100 P84 0.8961
101 45L 0.8960
102 OVM 0.8959
103 TSU 0.8959
104 M6N 0.8958
105 XSP 0.8955
106 M5K 0.8955
107 FE DB1 0.8952
108 SKM 0.8952
109 SAN 0.8951
110 AX3 0.8950
111 KT7 0.8949
112 0GZ 0.8945
113 F31 0.8945
114 HLD 0.8940
115 069 0.8937
116 MO8 0.8934
117 9MG 0.8933
118 EGR 0.8933
119 93K 0.8931
120 SJ5 0.8931
121 3M0 0.8930
122 INO 0.8930
123 6CS 0.8928
124 URC 0.8927
125 FBS 0.8927
126 XXG 0.8926
127 M1H 0.8926
128 AJ2 0.8925
129 GV9 0.8924
130 3F0 0.8922
131 GTQ 0.8920
132 AQO 0.8919
133 24W 0.8919
134 JTH 0.8916
135 G2H 0.8916
136 GYE 0.8916
137 PRZ 0.8914
138 L5V 0.8912
139 A09 0.8911
140 BEZ 0.8909
141 ROI 0.8906
142 4HC 0.8903
143 JLZ 0.8902
144 9KH 0.8900
145 4MU 0.8899
146 3IT 0.8899
147 NNO 0.8898
148 MYJ 0.8897
149 PEP 0.8895
150 3HP 0.8894
151 F12 0.8889
152 HQJ 0.8887
153 PDC 0.8887
154 R9S 0.8886
155 PE0 0.8886
156 GCU 0.8885
157 QPR 0.8885
158 DX3 0.8884
159 OTD 0.8881
160 RSO 0.8881
161 2AK 0.8877
162 7N0 0.8876
163 SS1 0.8875
164 4J8 0.8875
165 6XI 0.8875
166 15L 0.8873
167 4A3 0.8873
168 3PG 0.8873
169 LNR 0.8872
170 AZ8 0.8869
171 7VS 0.8869
172 1P3 0.8867
173 ASC 0.8866
174 AY4 0.8865
175 L7T 0.8864
176 BNS 0.8862
177 9TZ 0.8862
178 FHB 0.8861
179 2HO 0.8860
180 0W1 0.8860
181 QY9 0.8859
182 GUN 0.8858
183 13P 0.8858
184 SX1 0.8857
185 8WO 0.8857
186 MEW 0.8854
187 173 0.8853
188 5MK 0.8853
189 Q6T 0.8853
190 GCB 0.8851
191 M0Q 0.8850
192 9DG 0.8849
193 1GP 0.8848
194 DQA 0.8847
195 KIB 0.8845
196 OVP 0.8843
197 5M0 0.8842
198 XQI 0.8841
199 KGK 0.8838
200 M0W 0.8838
201 YH7 0.8837
202 54G 0.8836
203 42C 0.8836
204 7CT 0.8834
205 3HM 0.8834
206 TWO 0.8831
207 MUA 0.8830
208 FCR 0.8828
209 SAF 0.8826
210 TPA 0.8826
211 5RG 0.8824
212 AKH 0.8823
213 JFJ 0.8821
214 Q24 0.8820
215 BCP 0.8820
216 6M4 0.8819
217 BEN 0.8818
218 D07 0.8817
219 KIA 0.8816
220 NCA 0.8815
221 6PC 0.8814
222 1XN 0.8811
223 BOA 0.8811
224 JBK 0.8809
225 NVU 0.8806
226 4ME 0.8806
227 XX2 0.8806
228 8K2 0.8805
229 1NP 0.8803
230 PBC 0.8800
231 OMD 0.8799
232 1LQ 0.8797
233 IPZ 0.8796
234 AMS 0.8795
235 AAS 0.8795
236 0FO 0.8794
237 1SQ 0.8792
238 BAM 0.8792
239 FBT 0.8792
240 DHS 0.8789
241 HIS 0.8789
242 3SL 0.8788
243 HQD 0.8787
244 NFQ 0.8786
245 1DV 0.8785
246 ADA 0.8784
247 XM0 0.8784
248 B62 0.8783
249 HHA 0.8783
250 AZA 0.8782
251 MHK 0.8781
252 C2A 0.8781
253 ES1 0.8780
254 DIN 0.8778
255 XAZ 0.8777
256 VOH 0.8777
257 A7W 0.8776
258 GAL 0.8772
259 5JQ 0.8771
260 TAG 0.8770
261 G3P 0.8770
262 SS2 0.8769
263 UAN 0.8768
264 6ME 0.8767
265 290 0.8767
266 DNC 0.8767
267 5IQ 0.8767
268 EXD 0.8766
269 DHY 0.8764
270 F0J 0.8763
271 GZ3 0.8762
272 KDF 0.8762
273 8TX 0.8762
274 R20 0.8762
275 GJZ 0.8761
276 KUF 0.8761
277 6VD 0.8760
278 2FG 0.8760
279 N5J 0.8760
280 QMP 0.8760
281 7B4 0.8759
282 ASO 0.8758
283 4YS 0.8756
284 DX4 0.8756
285 YCP 0.8755
286 L99 0.8753
287 1X7 0.8753
288 NIO 0.8752
289 CFP 0.8751
290 2F6 0.8751
291 Q88 0.8751
292 ZXD 0.8751
293 DQU 0.8749
294 V55 0.8748
295 6DP 0.8747
296 JPZ 0.8746
297 PAC 0.8743
298 VXX 0.8742
299 M58 0.8742
300 5SG 0.8741
301 141 0.8741
302 3ID 0.8740
303 4XH 0.8738
304 SEP 0.8737
305 RMN 0.8736
306 JR2 0.8736
307 AZ9 0.8736
308 HXX 0.8735
309 E7Z 0.8735
310 M5N 0.8733
311 6AP 0.8733
312 BNT 0.8733
313 4M4 0.8731
314 UNU 0.8731
315 5WY 0.8731
316 EUG 0.8728
317 CFI 0.8728
318 1XM 0.8728
319 1DJ 0.8727
320 5Q0 0.8726
321 NTN 0.8725
322 4AA 0.8723
323 BHO 0.8723
324 XAN 0.8722
325 75K 0.8720
326 44W 0.8720
327 IGA 0.8718
328 44V 0.8718
329 TRA 0.8716
330 1SA 0.8715
331 ISZ 0.8715
332 6TZ 0.8714
333 VGL 0.8713
334 CWS 0.8713
335 0P6 0.8713
336 O2A 0.8713
337 X0W 0.8710
338 A2F 0.8710
339 PHU 0.8710
340 293 0.8708
341 XHP 0.8708
342 PZA 0.8707
343 8XQ 0.8707
344 2D0 0.8705
345 0F9 0.8705
346 J9Q 0.8705
347 ES0 0.8704
348 MNN 0.8704
349 149 0.8704
350 AIN 0.8702
351 FA1 0.8701
352 B55 0.8701
353 CWM 0.8701
354 8GK 0.8700
355 SAL 0.8698
356 DBJ 0.8697
357 MXN 0.8697
358 HH8 0.8695
359 OTW 0.8695
360 PEQ 0.8695
361 7NI 0.8695
362 HLZ 0.8695
363 7WG 0.8691
364 NIZ 0.8691
365 NBZ 0.8690
366 CXF 0.8690
367 PD2 0.8689
368 ONR 0.8687
369 AC0 0.8687
370 BE2 0.8687
371 I3A 0.8686
372 463 0.8685
373 MVN 0.8685
374 DMD 0.8683
375 HH5 0.8681
376 4HM 0.8680
377 FEH 0.8679
378 5JL 0.8679
379 0N7 0.8678
380 42J 0.8677
381 0CU 0.8677
382 HQY 0.8677
383 KOJ 0.8674
384 97T 0.8673
385 B60 0.8673
386 6M9 0.8671
387 KKN 0.8669
388 ICO 0.8668
389 A29 0.8668
390 MRW 0.8666
391 LT2 0.8665
392 1LM 0.8663
393 EOL 0.8663
394 IP0 0.8662
395 QSC 0.8660
396 N3W 0.8659
397 1AL 0.8656
398 G3H 0.8656
399 92K 0.8655
400 MAJ 0.8654
401 CYX 0.8652
402 KYA 0.8652
403 GLA 0.8652
404 DIE 0.8651
405 APZ 0.8651
406 LDP 0.8651
407 SMN 0.8651
408 M1Q 0.8650
409 AZG 0.8650
410 8G0 0.8650
411 8CM 0.8648
412 1P7 0.8648
413 CFA 0.8647
414 MAQ 0.8645
415 5OB 0.8645
416 SYA 0.8644
417 HNQ 0.8644
418 OKM 0.8640
419 LGC 0.8640
420 CTS 0.8639
421 G5V 0.8639
422 67X 0.8637
423 R67 0.8636
424 I7A 0.8635
425 1F1 0.8635
426 8OZ 0.8634
427 8IG 0.8634
428 BZ3 0.8631
429 ZZ2 0.8631
430 HPA 0.8630
431 5RN 0.8626
432 BTY 0.8623
433 MZM 0.8620
434 DNF 0.8620
435 C2Y 0.8618
436 R8S 0.8615
437 G4D 0.8613
438 FAN 0.8613
439 ZZZ 0.8612
440 FBG 0.8611
441 TRC 0.8611
442 CN0 0.8610
443 QWN 0.8608
444 495 0.8606
445 SHA 0.8606
446 G3E 0.8606
447 39O 0.8605
448 FA6 0.8604
449 LYL 0.8603
450 MB1 0.8603
451 4P5 0.8601
452 WOT 0.8600
453 3R6 0.8598
454 F9P 0.8598
455 NPO 0.8598
456 4Z4 0.8595
457 XQ0 0.8595
458 2H5 0.8593
459 I1E 0.8590
460 8WT 0.8589
461 TCZ 0.8589
462 AC6 0.8588
463 ESI 0.8586
464 0V5 0.8584
465 PGH 0.8584
466 QXW 0.8583
467 3U4 0.8583
468 PFL 0.8583
469 P3K 0.8582
470 4SV 0.8580
471 FP1 0.8579
472 TZE 0.8577
473 692 0.8577
474 VNJ 0.8576
475 B85 0.8576
476 36E 0.8576
477 3NY 0.8575
478 52C 0.8571
479 N2Z 0.8569
480 ES6 0.8567
481 1GN 0.8567
482 J9W 0.8560
483 5NI 0.8558
484 AN0 0.8556
485 2ZQ 0.8554
486 3SK 0.8554
487 KJM 0.8550
488 W8G 0.8550
489 TBP 0.8548
490 YIO 0.8547
491 IOS 0.8540
492 SYR 0.8540
493 HX3 0.8539
494 7MH 0.8537
495 M4T 0.8533
496 XQG 0.8513
497 SE2 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WUF; Ligand: KEM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WUF; Ligand: KEM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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