Receptor
PDB id Resolution Class Description Source Keywords
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TIH A:301;
Valid;
none;
Kd = 2 mM
171.217 C7 H9 N O2 S c1cc(...
GOL A:306;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TIH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TIH 1 1
2 SPA 0.463415 0.607143
3 DPN 0.4 0.75
4 PHE 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: TIH; Similar ligands found: 634
No: Ligand Similarity coefficient
1 HIS 0.9924
2 4LV 0.9783
3 AKG 0.9770
4 DYT 0.9752
5 NFA 0.9744
6 PPY 0.9728
7 AOT 0.9691
8 4LW 0.9655
9 HFA 0.9642
10 OGA 0.9591
11 HSO 0.9589
12 GLU 0.9582
13 BNL 0.9575
14 2HG 0.9575
15 LVD 0.9569
16 S2G 0.9549
17 HIC 0.9548
18 SHI 0.9548
19 R9M 0.9547
20 DHI 0.9534
21 J9N 0.9521
22 B3U 0.9499
23 AHN 0.9491
24 HCI 0.9489
25 URQ 0.9488
26 B40 0.9471
27 HHI 0.9460
28 DE5 0.9459
29 IWT 0.9453
30 PCS 0.9451
31 ONL 0.9435
32 M74 0.9435
33 9ON 0.9428
34 GLN 0.9427
35 HX4 0.9427
36 3LR 0.9426
37 0A9 0.9423
38 LYS 0.9415
39 O45 0.9415
40 K7M 0.9401
41 BRH 0.9398
42 MSR 0.9392
43 R20 0.9390
44 PO6 0.9388
45 GGL 0.9383
46 HL5 0.9383
47 NCT 0.9375
48 A5E 0.9374
49 S2P 0.9373
50 4BF 0.9370
51 2IT 0.9364
52 XIZ 0.9362
53 M45 0.9356
54 PFF 0.9346
55 HF2 0.9342
56 ESX 0.9334
57 ESP 0.9328
58 HQJ 0.9327
59 M6H 0.9326
60 S8V 0.9322
61 7BC 0.9318
62 TYR 0.9316
63 TYC 0.9312
64 3PG 0.9312
65 RMN 0.9308
66 SMN 0.9305
67 KDG 0.9303
68 K34 0.9301
69 7VP 0.9300
70 XDK 0.9297
71 URO 0.9296
72 L5V 0.9295
73 OOG 0.9294
74 GUA 0.9294
75 HJH 0.9289
76 R2P 0.9286
77 33S 0.9286
78 MPV 0.9286
79 HL4 0.9283
80 1BN 0.9281
81 HNL 0.9280
82 3YP 0.9277
83 ALA ALA 0.9275
84 PJW 0.9273
85 6JN 0.9271
86 DGN 0.9269
87 CPZ 0.9269
88 DLY 0.9265
89 173 0.9263
90 36Y 0.9259
91 DZA 0.9259
92 TCA 0.9257
93 UN1 0.9256
94 7OD 0.9253
95 4PN 0.9252
96 HNH 0.9250
97 Q04 0.9250
98 3A9 0.9248
99 49F 0.9247
100 RQD 0.9246
101 GVG 0.9246
102 AL0 0.9245
103 RAT 0.9243
104 0VT 0.9241
105 Q06 0.9241
106 JF6 0.9237
107 GPF 0.9236
108 BZ2 0.9234
109 TYL 0.9230
110 FK8 0.9229
111 SME 0.9224
112 1L5 0.9223
113 DIR 0.9222
114 CCU 0.9222
115 K6H 0.9219
116 0OC 0.9216
117 KTJ 0.9215
118 OEG 0.9215
119 M3H 0.9211
120 SEP 0.9209
121 ORN 0.9209
122 TYE 0.9209
123 LFC 0.9204
124 HGA 0.9201
125 CXP 0.9199
126 BHO 0.9198
127 PIM 0.9198
128 DTY 0.9193
129 CH9 0.9193
130 PBA 0.9191
131 92G 0.9191
132 13P 0.9190
133 LYN 0.9190
134 ASN 0.9189
135 9RW 0.9186
136 BPY 0.9186
137 9YT 0.9185
138 8GL 0.9185
139 TT4 0.9184
140 2FM 0.9179
141 FBM 0.9178
142 PH3 0.9178
143 BNF 0.9177
144 HNK 0.9175
145 6FZ 0.9174
146 9J3 0.9172
147 ONH 0.9171
148 SD4 0.9167
149 HG3 0.9166
150 A09 0.9162
151 EN1 0.9156
152 MF3 0.9155
153 ISZ 0.9154
154 PHI 0.9153
155 JB8 0.9153
156 1SA 0.9153
157 SNU 0.9152
158 DGL 0.9152
159 F06 0.9151
160 Q9Z 0.9151
161 4TB 0.9151
162 GPJ 0.9150
163 SYM 0.9150
164 CFI 0.9150
165 MUC 0.9149
166 3HG 0.9149
167 APG 0.9149
168 URS 0.9145
169 4P5 0.9145
170 NNH 0.9144
171 3QO 0.9138
172 KMH 0.9136
173 AVI 0.9134
174 P58 0.9133
175 56D 0.9132
176 PZI 0.9130
177 PMF 0.9130
178 MEQ 0.9130
179 268 0.9130
180 ENO 0.9129
181 PAC 0.9124
182 C1M 0.9124
183 RLG 0.9124
184 0BP 0.9122
185 MLT 0.9121
186 URP 0.9120
187 OSE 0.9119
188 1Z6 0.9118
189 N4B 0.9113
190 F9P 0.9108
191 SOR 0.9106
192 GLY GLY 0.9105
193 JRB 0.9105
194 0NX 0.9101
195 PEP 0.9099
196 5WZ 0.9099
197 MHO 0.9097
198 ISA 0.9096
199 PGH 0.9094
200 J0Z 0.9090
201 2UB 0.9088
202 DAH 0.9087
203 GJZ 0.9086
204 PNZ 0.9086
205 Z70 0.9085
206 4HP 0.9084
207 PMB 0.9084
208 MLE 0.9083
209 MNN 0.9080
210 PIY 0.9076
211 HHH 0.9076
212 AMQ 0.9075
213 EVF 0.9075
214 JDN 0.9075
215 1A7 0.9074
216 Q03 0.9072
217 OAA 0.9071
218 9ZE 0.9071
219 A29 0.9070
220 XRG 0.9068
221 HPS 0.9068
222 7C3 0.9065
223 HPV 0.9065
224 50C 0.9065
225 MAH 0.9065
226 MES 0.9062
227 J9T 0.9058
228 PRA 0.9055
229 6TZ 0.9054
230 ONR 0.9054
231 E0O 0.9051
232 DXG 0.9050
233 IZC 0.9050
234 NLE 0.9048
235 X48 0.9047
236 M4T 0.9046
237 0F9 0.9044
238 C53 0.9043
239 SYC 0.9041
240 DHY 0.9040
241 15N 0.9040
242 I4B 0.9040
243 HDH 0.9038
244 RNO 0.9038
245 J9Q 0.9037
246 N9J 0.9036
247 11C 0.9035
248 3QM 0.9034
249 GRO 0.9034
250 4LR 0.9033
251 3VW 0.9031
252 D3G 0.9030
253 FUD 0.9027
254 52C 0.9027
255 8SZ 0.9026
256 5XB 0.9024
257 CS2 0.9023
258 PBN 0.9022
259 BHH 0.9022
260 1DJ 0.9022
261 6M4 0.9022
262 7QS 0.9020
263 I38 0.9019
264 CCE 0.9019
265 G3H 0.9019
266 ICB 0.9018
267 7O4 0.9015
268 650 0.9015
269 QMP 0.9011
270 SNO 0.9008
271 7Q1 0.9006
272 F4E 0.9006
273 9RH 0.9006
274 RUJ 0.9005
275 3H2 0.9005
276 FOC 0.9005
277 MMS 0.9003
278 ASP 0.9003
279 3SL 0.9003
280 2HC 0.9002
281 5NI 0.9000
282 NYL 0.9000
283 G3P 0.8997
284 B85 0.8996
285 CK2 0.8994
286 C82 0.8992
287 QY9 0.8992
288 46P 0.8991
289 LEU 0.8990
290 GLR 0.8989
291 IAC 0.8989
292 264 0.8984
293 AMH 0.8983
294 FHC 0.8981
295 9W5 0.8980
296 GZ2 0.8978
297 GP9 0.8978
298 GLO 0.8977
299 NIZ 0.8977
300 36E 0.8977
301 ALE 0.8975
302 E79 0.8975
303 GGB 0.8974
304 IYR 0.8971
305 7UC 0.8971
306 GVY 0.8969
307 PPT 0.8969
308 3CR 0.8968
309 P7Y 0.8968
310 61M 0.8968
311 97T 0.8967
312 DAL DAL 0.8967
313 ZGL 0.8967
314 PJL 0.8965
315 PGA 0.8965
316 R9J 0.8961
317 YOF 0.8960
318 FB2 0.8957
319 BTM 0.8957
320 RNS 0.8957
321 RA7 0.8957
322 1X4 0.8956
323 3OL 0.8955
324 AEG 0.8953
325 3C4 0.8953
326 8EW 0.8952
327 SKJ 0.8950
328 J6W 0.8950
329 7UZ 0.8949
330 TAG 0.8948
331 MTL 0.8948
332 LMR 0.8948
333 MSL 0.8946
334 1WC 0.8944
335 129 0.8944
336 3OM 0.8942
337 KMT 0.8941
338 MET 0.8940
339 MPK 0.8940
340 ACA 0.8939
341 CHH 0.8939
342 CCD 0.8933
343 IP8 0.8933
344 Q02 0.8929
345 DEZ 0.8929
346 LY0 0.8929
347 L14 0.8928
348 4FA 0.8927
349 0L1 0.8926
350 SV4 0.8925
351 AEF 0.8924
352 717 0.8922
353 HC4 0.8920
354 QUS 0.8919
355 L13 0.8915
356 6HO 0.8915
357 GVM 0.8914
358 SSC 0.8914
359 152 0.8913
360 8OZ 0.8912
361 BPN 0.8912
362 OKG 0.8910
363 XIY 0.8909
364 0JD 0.8908
365 23J 0.8908
366 AHC 0.8907
367 TLA 0.8906
368 TPA 0.8903
369 3HP 0.8901
370 LNR 0.8901
371 258 0.8901
372 9SE 0.8899
373 P80 0.8895
374 RNT 0.8894
375 AT3 0.8893
376 2D8 0.8892
377 BVA 0.8892
378 M5E 0.8891
379 AG2 0.8891
380 HDL 0.8888
381 TPO 0.8888
382 2FT 0.8887
383 MZT 0.8887
384 DHC 0.8887
385 I1E 0.8886
386 7MU 0.8886
387 SRT 0.8885
388 4XF 0.8885
389 XYH 0.8885
390 SOL 0.8884
391 2BG 0.8884
392 1XA 0.8884
393 LPK 0.8883
394 TZM 0.8883
395 SPV 0.8883
396 M72 0.8882
397 CK1 0.8881
398 MAJ 0.8880
399 LT1 0.8879
400 363 0.8879
401 FBJ 0.8879
402 LDP 0.8879
403 E4P 0.8877
404 0V5 0.8876
405 HBU 0.8876
406 RBL 0.8875
407 PRO GLY 0.8875
408 P81 0.8875
409 492 0.8873
410 FZM 0.8872
411 S0W 0.8871
412 N6C 0.8871
413 B2Y 0.8871
414 A3M 0.8869
415 S7A 0.8868
416 ACH 0.8867
417 EXD 0.8867
418 GCO 0.8865
419 AMS 0.8861
420 DEW 0.8860
421 1VK 0.8859
422 C5A 0.8858
423 XBT 0.8858
424 DHM 0.8857
425 YIE 0.8856
426 TEO 0.8855
427 EOU 0.8854
428 5VL 0.8854
429 T2D 0.8853
430 ITN 0.8853
431 FBF 0.8852
432 LNO 0.8851
433 DC5 0.8851
434 CLT 0.8851
435 IXW 0.8848
436 2QC 0.8848
437 1GP 0.8848
438 4BZ 0.8847
439 TZF 0.8847
440 TMG 0.8847
441 FEH 0.8846
442 PSJ 0.8846
443 IOM 0.8846
444 ARG 0.8844
445 SAF 0.8844
446 KTA 0.8843
447 XCG 0.8842
448 1M2 0.8840
449 L99 0.8840
450 PPR 0.8839
451 PSE 0.8836
452 NM2 0.8836
453 N2Z 0.8835
454 TZL 0.8835
455 SSB 0.8834
456 A9P 0.8833
457 YZM 0.8830
458 2BX 0.8830
459 HXY 0.8829
460 9X6 0.8829
461 ROR 0.8828
462 3BU 0.8828
463 TAR 0.8826
464 GWM 0.8825
465 CRN 0.8821
466 PEQ 0.8821
467 F4K 0.8821
468 2F6 0.8821
469 0A1 0.8820
470 795 0.8819
471 CFA 0.8819
472 FOM 0.8818
473 HPP 0.8818
474 TB8 0.8816
475 SDD 0.8816
476 OTR 0.8816
477 7N0 0.8814
478 KPC 0.8813
479 EQW 0.8813
480 SIN 0.8813
481 SHV 0.8812
482 DXP 0.8812
483 FAN 0.8811
484 DII 0.8808
485 HIO 0.8808
486 LTL 0.8807
487 K80 0.8806
488 JZA 0.8805
489 LZ5 0.8804
490 428 0.8804
491 YRL 0.8804
492 CMS 0.8803
493 1PS 0.8799
494 XUL 0.8798
495 XLS 0.8798
496 ASC 0.8798
497 NM3 0.8797
498 LGT 0.8797
499 41K 0.8796
500 12T 0.8795
501 HA5 0.8795
502 6ZX 0.8793
503 YPN 0.8791
504 5FX 0.8789
505 92K 0.8788
506 ILO 0.8787
507 E3X 0.8786
508 2FX 0.8784
509 ZBT 0.8783
510 2C2 0.8783
511 FA1 0.8782
512 HWD 0.8780
513 LSQ 0.8778
514 3S5 0.8778
515 DAR 0.8778
516 RB5 0.8777
517 XYL 0.8777
518 X1S 0.8774
519 DI6 0.8773
520 PLU 0.8773
521 XDE 0.8771
522 SKM 0.8770
523 PC 0.8769
524 AVJ 0.8768
525 GLY ALA 0.8765
526 MSE 0.8765
527 FF3 0.8765
528 RP3 0.8764
529 9GB 0.8764
530 TEG 0.8762
531 791 0.8759
532 BQ2 0.8758
533 MED 0.8758
534 PZM 0.8754
535 Y4L 0.8753
536 G14 0.8751
537 ATX 0.8749
538 GNW 0.8745
539 RTK 0.8744
540 CLU 0.8744
541 FUM 0.8744
542 DAS 0.8742
543 NF3 0.8741
544 2B4 0.8736
545 CXF 0.8736
546 GT4 0.8735
547 CIR 0.8734
548 5XA 0.8733
549 069 0.8728
550 PKU 0.8727
551 1H1 0.8726
552 EDR 0.8726
553 MAE 0.8726
554 NMH 0.8721
555 BP7 0.8720
556 B09 0.8718
557 80G 0.8716
558 PAH 0.8716
559 ZZA 0.8713
560 6J5 0.8709
561 4MV 0.8709
562 ENV 0.8707
563 KYN 0.8705
564 FF2 0.8704
565 98J 0.8704
566 QDK 0.8704
567 AFS 0.8703
568 HYA 0.8702
569 MXD 0.8700
570 OHP 0.8698
571 LLH 0.8698
572 IVL 0.8695
573 X1R 0.8694
574 AOS 0.8691
575 FMQ 0.8688
576 BP3 0.8687
577 JYD 0.8686
578 54D 0.8685
579 9PL 0.8682
580 JAH 0.8679
581 263 0.8678
582 2AL 0.8674
583 3AL 0.8674
584 DER 0.8673
585 F90 0.8670
586 AX3 0.8666
587 NLP 0.8663
588 4Z3 0.8661
589 DS0 0.8661
590 QFJ 0.8659
591 C0H 0.8648
592 VXX 0.8647
593 DAV 0.8646
594 HPN 0.8640
595 EYV 0.8640
596 4NZ 0.8639
597 NFM 0.8635
598 5OO 0.8635
599 M4S 0.8634
600 6HX 0.8632
601 MEV 0.8631
602 2EH 0.8628
603 SHF 0.8626
604 HSX 0.8624
605 3MV 0.8621
606 N2Y 0.8618
607 SQ4 0.8617
608 THE 0.8615
609 8U3 0.8614
610 MPJ 0.8607
611 Z5P 0.8606
612 GBN 0.8604
613 E35 0.8602
614 6NA 0.8602
615 MT2 0.8602
616 S7J 0.8598
617 I3E 0.8591
618 SQ7 0.8579
619 64Z 0.8575
620 VKC 0.8573
621 NSB 0.8572
622 7MK 0.8571
623 OCA 0.8566
624 SG3 0.8565
625 ERZ 0.8558
626 QIC 0.8545
627 HX2 0.8544
628 HYP 0.8543
629 JPQ 0.8538
630 OQC 0.8538
631 40F 0.8537
632 6C5 0.8530
633 449 0.8529
634 ZZU 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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