Receptor
PDB id Resolution Class Description Source Keywords
4LR8 2 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE S154A VARIANT SOAKED WITH RIBOSE 5-PHOSPH BACILLUS CEREUS ALKALINE PHOSPHATASE FAMILY ISOMERASE
Ref.: BIORETROSYNTHETIC CONSTRUCTION OF A DIDANOSINE BIOS PATHWAY. NAT.CHEM.BIOL. V. 10 392 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HSX A:407;
A:406;
Valid;
Valid;
none;
none;
submit data
230.11 C5 H11 O8 P C([C@...
MN B:401;
A:403;
A:401;
C:401;
B:403;
A:402;
C:402;
C:403;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
TRS A:404;
B:404;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
ACT A:405;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UN3 1.8 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE T85Q VARIANT SOAKED WITH GLUCOSE 1,6-BISP BACILLUS CEREUS ALKALINE PHOSPHATASE FAMILY ISOMERASE
Ref.: MOLECULAR DIFFERENCES BETWEEN A MUTASE AND A PHOSPH INVESTIGATIONS OF THE ACTIVATION STEP IN BACILLUS C PHOSPHOPENTOMUTASE. BIOCHEMISTRY V. 51 1964 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HSX; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 RP5 1 1
2 ABF 1 1
3 HSX 1 1
4 BGP 0.8 0.902439
5 M6P 0.8 0.902439
6 G6P 0.8 0.902439
7 BG6 0.8 0.902439
8 M6D 0.8 0.902439
9 A6P 0.8 0.902439
10 AHG 0.676471 0.880952
11 4R1 0.634146 0.755102
12 GLP 0.634146 0.755102
13 RF5 0.615385 0.883721
14 50A 0.615385 0.883721
15 GRF 0.589744 0.76
16 NNG 0.565217 0.685185
17 4QY 0.553191 0.685185
18 16G 0.553191 0.685185
19 BMX 0.553191 0.685185
20 FDQ 0.547619 0.860465
21 RI2 0.534884 0.95
22 PRP 0.5 0.975
23 G16 0.5 0.860465
24 D6G 0.5 0.860465
25 N 0.47619 0.860465
26 PPC 0.469388 0.906977
27 RIB 0.441176 0.675
28 FUB 0.441176 0.675
29 AHR 0.441176 0.675
30 BDR 0.441176 0.675
31 Z6J 0.441176 0.675
32 32O 0.441176 0.675
33 IRN 0.425926 0.606557
34 QIF 0.425532 0.860465
35 FGR 0.410714 0.655172
36 TA6 0.404255 0.906977
37 AHR AHR 0.404255 0.690476
38 F6P 0.404255 0.906977
39 BNX 0.4 0.880952
40 ALX 0.4 0.880952
Similar Ligands (3D)
Ligand no: 1; Ligand: HSX; Similar ligands found: 550
No: Ligand Similarity coefficient
1 1X4 0.9370
2 TU0 0.9355
3 RP3 0.9340
4 8U3 0.9295
5 P80 0.9273
6 PLP 0.9261
7 MES 0.9233
8 5RP 0.9231
9 IOS 0.9222
10 STT 0.9216
11 EVF 0.9214
12 P7Y 0.9202
13 A5P 0.9200
14 DEZ 0.9191
15 DER 0.9190
16 6Q3 0.9179
17 2HC 0.9172
18 SG3 0.9171
19 61M 0.9161
20 PMP 0.9158
21 R5P 0.9156
22 R52 0.9156
23 J0Z 0.9142
24 E4P 0.9134
25 DHY 0.9134
26 3LJ 0.9133
27 FK8 0.9133
28 AX3 0.9125
29 X1P 0.9123
30 HJH 0.9121
31 F1X 0.9118
32 TCA 0.9114
33 4BY 0.9105
34 D5X 0.9099
35 DI6 0.9096
36 TX4 0.9095
37 4TP 0.9093
38 LX1 0.9090
39 XIZ 0.9089
40 PLR 0.9087
41 5OO 0.9083
42 PO6 0.9082
43 6DP 0.9076
44 0W1 0.9075
45 LXP 0.9075
46 1BN 0.9074
47 GZ2 0.9073
48 ZEC 0.9072
49 TB8 0.9060
50 I2E 0.9059
51 LSQ 0.9057
52 F06 0.9057
53 B41 0.9056
54 EYV 0.9053
55 TZM 0.9050
56 HC4 0.9050
57 DAH 0.9049
58 ESX 0.9049
59 QUS 0.9043
60 L22 0.9042
61 P81 0.9041
62 ZON 0.9038
63 DHC 0.9036
64 M6H 0.9035
65 MP5 0.9033
66 R20 0.9028
67 SEP 0.9025
68 JOV 0.9025
69 2JJ 0.9022
70 LVD 0.9019
71 1F1 0.9019
72 DXP 0.9018
73 MSL 0.9017
74 HMS 0.9012
75 KYN 0.9012
76 XCG 0.9010
77 0QW 0.9005
78 BRH 0.9005
79 9BF 0.9004
80 SYE 0.9002
81 O45 0.8999
82 363 0.8999
83 3PG 0.8998
84 SG2 0.8997
85 KTW 0.8995
86 M1Z 0.8989
87 5WN 0.8987
88 PHE 0.8987
89 GWM 0.8987
90 F98 0.8986
91 TZP 0.8983
92 EXD 0.8981
93 IAC 0.8978
94 AAN 0.8973
95 MAJ 0.8972
96 2O6 0.8971
97 F1P 0.8970
98 PC 0.8969
99 ESI 0.8968
100 XQI 0.8967
101 1PS 0.8966
102 MMS 0.8965
103 UN1 0.8963
104 ESP 0.8961
105 HCI 0.8956
106 M1P 0.8955
107 BZE 0.8955
108 4NP 0.8954
109 SSC 0.8952
110 SR1 0.8952
111 RES 0.8950
112 Q04 0.8949
113 MF3 0.8948
114 IOP 0.8946
115 5GT 0.8946
116 TMG 0.8946
117 CXP 0.8945
118 PBA 0.8945
119 DDU 0.8944
120 N2M 0.8944
121 XDK 0.8943
122 GO2 0.8941
123 APS 0.8939
124 R2P 0.8937
125 GL1 0.8937
126 B85 0.8936
127 TPO 0.8934
128 505 0.8932
129 4LW 0.8932
130 GO8 0.8930
131 QH3 0.8930
132 CFA 0.8929
133 9YT 0.8928
134 4XF 0.8928
135 L5V 0.8926
136 PXP 0.8926
137 3IL 0.8926
138 14W 0.8926
139 6J5 0.8924
140 TLM 0.8924
141 6FZ 0.8923
142 1A7 0.8922
143 6HO 0.8921
144 4NS 0.8918
145 FWD 0.8917
146 BZ2 0.8916
147 N9J 0.8915
148 XRS 0.8914
149 1L5 0.8913
150 GNW 0.8912
151 JFM 0.8911
152 3ZB 0.8910
153 S0E 0.8908
154 2FX 0.8908
155 ALE 0.8907
156 TRP 0.8903
157 26E 0.8902
158 M3Q 0.8902
159 33S 0.8901
160 HPS 0.8901
161 PPY 0.8899
162 3VX 0.8899
163 HPP 0.8898
164 Q9Z 0.8896
165 FER 0.8896
166 ARP 0.8895
167 NFA 0.8894
168 HA5 0.8894
169 DX5 0.8893
170 TSR 0.8893
171 3C4 0.8893
172 EN1 0.8891
173 MXD 0.8890
174 P9E 0.8890
175 S7A 0.8888
176 HL4 0.8888
177 ATX 0.8888
178 HFA 0.8885
179 S2P 0.8884
180 MD6 0.8884
181 YOF 0.8883
182 G1P 0.8882
183 0HN 0.8882
184 LTN 0.8880
185 YZM 0.8878
186 EUE 0.8877
187 SHI 0.8876
188 GPM 0.8873
189 A5E 0.8872
190 4LV 0.8871
191 A29 0.8870
192 SKF 0.8869
193 15N 0.8869
194 PMV 0.8868
195 HPV 0.8862
196 HF2 0.8862
197 M5H 0.8861
198 HQJ 0.8859
199 M3E 0.8857
200 S8V 0.8855
201 11C 0.8853
202 CLU 0.8852
203 9B3 0.8851
204 SYC 0.8851
205 4HP 0.8850
206 3HP 0.8850
207 ENO 0.8850
208 EXR 0.8850
209 R10 0.8850
210 PLP PMP 0.8849
211 PZP 0.8849
212 9F8 0.8849
213 GJK 0.8849
214 5WZ 0.8847
215 X04 0.8847
216 YTX 0.8847
217 AKG 0.8846
218 CWD 0.8843
219 428 0.8843
220 36E 0.8842
221 X48 0.8842
222 OSE 0.8841
223 XXG 0.8840
224 4MB 0.8840
225 OOG 0.8839
226 AMQ 0.8838
227 2LT 0.8837
228 ICB 0.8836
229 C82 0.8831
230 JDN 0.8828
231 FF2 0.8828
232 PMF 0.8828
233 LDP 0.8827
234 AOT 0.8826
235 TOH 0.8825
236 NFM 0.8825
237 BL0 0.8824
238 BPY 0.8824
239 6NT 0.8823
240 QMP 0.8823
241 7ZL 0.8823
242 QMS 0.8823
243 AMR 0.8822
244 DLT 0.8821
245 5SP 0.8820
246 KTA 0.8820
247 ASC 0.8820
248 TYR 0.8819
249 6HP 0.8819
250 GCO 0.8818
251 LAO 0.8817
252 2ZM 0.8817
253 Y3L 0.8817
254 9GB 0.8816
255 263 0.8813
256 HWD 0.8813
257 N7I 0.8813
258 6C5 0.8812
259 L21 0.8811
260 CXH 0.8810
261 BNF 0.8808
262 IPD 0.8808
263 PBN 0.8807
264 LIP 0.8807
265 DPN 0.8807
266 NAG 0.8804
267 N91 0.8803
268 JAW 0.8801
269 OGA 0.8797
270 JF1 0.8796
271 UNJ 0.8796
272 ARG 0.8795
273 HXY 0.8795
274 JVA 0.8795
275 57O 0.8795
276 B40 0.8794
277 9W5 0.8793
278 BWD 0.8792
279 1FD 0.8792
280 HHH 0.8791
281 6TZ 0.8789
282 FOM 0.8785
283 Z70 0.8784
284 JV4 0.8784
285 8NX 0.8783
286 8NB 0.8782
287 5OY 0.8781
288 535 0.8781
289 54F 0.8780
290 AEG 0.8780
291 CIY 0.8779
292 URO 0.8779
293 TYE 0.8778
294 0JD 0.8777
295 TYL 0.8777
296 2VQ 0.8777
297 IVL 0.8777
298 KG1 0.8776
299 TL6 0.8775
300 Q03 0.8774
301 HPT 0.8773
302 CTE 0.8772
303 HG3 0.8772
304 ZIQ 0.8771
305 RCV 0.8769
306 TOM 0.8768
307 MSR 0.8768
308 BP7 0.8767
309 S0W 0.8766
310 7Q1 0.8766
311 C0H 0.8764
312 R1P 0.8763
313 657 0.8763
314 6L6 0.8762
315 3NY 0.8760
316 SLY 0.8760
317 CS2 0.8760
318 3A9 0.8759
319 JRB 0.8757
320 K7M 0.8756
321 XRX 0.8755
322 88L 0.8755
323 6NI 0.8753
324 C53 0.8752
325 IL5 0.8752
326 EQA 0.8751
327 9ZE 0.8751
328 2K8 0.8751
329 1XA 0.8750
330 HX4 0.8750
331 ZZU 0.8749
332 DZA 0.8748
333 IYR 0.8747
334 JZA 0.8747
335 EYJ 0.8746
336 DTR 0.8745
337 92P 0.8743
338 MPV 0.8743
339 NPA 0.8743
340 4BL 0.8742
341 DTY 0.8741
342 6J9 0.8740
343 ABI 0.8740
344 4XV 0.8740
345 H4E 0.8739
346 BNL 0.8738
347 EGR 0.8737
348 NVU 0.8737
349 IFG 0.8735
350 O2Y 0.8734
351 56D 0.8734
352 2BX 0.8733
353 DHM 0.8732
354 268 0.8732
355 LJ3 0.8731
356 H35 0.8730
357 LNR 0.8729
358 CCV 0.8728
359 PFF 0.8728
360 0HO 0.8728
361 HIC 0.8727
362 API 0.8727
363 FPL 0.8727
364 N1E 0.8725
365 RKV 0.8725
366 NYL 0.8725
367 M3P 0.8724
368 PRA 0.8723
369 NBG 0.8723
370 EV0 0.8722
371 I4D 0.8722
372 CK2 0.8720
373 GFP 0.8719
374 9PL 0.8715
375 CH8 0.8715
376 NLQ 0.8715
377 1SV 0.8714
378 B4O 0.8712
379 68A 0.8711
380 8WT 0.8710
381 GVG 0.8710
382 AHC 0.8709
383 GLR 0.8708
384 YPN 0.8707
385 AHN 0.8705
386 2KU 0.8705
387 NPL 0.8703
388 MUK 0.8702
389 0FR 0.8701
390 4Z9 0.8701
391 152 0.8700
392 HJ8 0.8699
393 ZEA 0.8699
394 XFE 0.8699
395 YIE 0.8698
396 MJ5 0.8698
397 78U 0.8698
398 UA5 0.8697
399 3YP 0.8696
400 LGT 0.8696
401 AEH 0.8696
402 S3C 0.8695
403 S2G 0.8695
404 4SX 0.8694
405 NNH 0.8693
406 P58 0.8693
407 78Y 0.8691
408 6ZX 0.8691
409 TT4 0.8691
410 PPT 0.8690
411 GLU 0.8689
412 JB8 0.8687
413 GGB 0.8686
414 ONR 0.8685
415 CH9 0.8685
416 IWD 0.8683
417 BY5 0.8683
418 2IT 0.8681
419 4V2 0.8680
420 SB7 0.8678
421 DJN 0.8677
422 H7Y 0.8676
423 8XL 0.8675
424 LT1 0.8675
425 SLS 0.8674
426 DXG 0.8672
427 M45 0.8672
428 PRO GLY 0.8671
429 DIR 0.8669
430 SQV 0.8668
431 FZM 0.8666
432 JND 0.8666
433 E1T 0.8665
434 E35 0.8664
435 BQ2 0.8662
436 F4E 0.8662
437 PW1 0.8660
438 PJW 0.8660
439 GLN 0.8659
440 3QO 0.8659
441 R9G 0.8658
442 DUR 0.8658
443 3AL 0.8658
444 ST3 0.8656
445 0FK 0.8656
446 1VK 0.8654
447 PH3 0.8653
448 SQ4 0.8653
449 PRZ 0.8653
450 PNP 0.8653
451 4OG 0.8652
452 RLG 0.8651
453 4BF 0.8651
454 S24 0.8650
455 6C9 0.8647
456 F90 0.8646
457 Q06 0.8645
458 258 0.8643
459 HHI 0.8643
460 GZL 0.8643
461 HNL 0.8640
462 TSS 0.8639
463 JF2 0.8638
464 OMD 0.8638
465 KYA 0.8638
466 XYH 0.8638
467 HNK 0.8637
468 P0P 0.8637
469 4Z1 0.8635
470 R9J 0.8634
471 ZME 0.8634
472 DEW 0.8633
473 CK1 0.8632
474 CIR 0.8630
475 RUJ 0.8630
476 PTS 0.8630
477 MQB 0.8630
478 2O8 0.8630
479 HIS 0.8629
480 K80 0.8627
481 DHI 0.8624
482 97T 0.8624
483 TIH 0.8624
484 RAT 0.8622
485 1QV 0.8622
486 7MX 0.8621
487 KF5 0.8620
488 2CZ 0.8620
489 SAF 0.8619
490 VXX 0.8619
491 YO5 0.8619
492 67Y 0.8618
493 7R4 0.8617
494 NCT 0.8616
495 NLA 0.8612
496 42J 0.8611
497 25Y 0.8608
498 SV4 0.8606
499 SSM 0.8606
500 GB4 0.8605
501 92G 0.8605
502 DGL 0.8604
503 PHI 0.8603
504 SNU 0.8603
505 Q2Z 0.8602
506 SOJ 0.8601
507 ZYQ 0.8600
508 CHH 0.8599
509 DEE 0.8598
510 9UL 0.8597
511 EMZ 0.8594
512 ZYV 0.8593
513 EQW 0.8592
514 LL1 0.8588
515 I59 0.8588
516 BIO 0.8587
517 GB5 0.8587
518 3D8 0.8585
519 8GL 0.8583
520 NOK 0.8580
521 25X 0.8578
522 M4T 0.8576
523 GTK 0.8576
524 3Y7 0.8574
525 4NZ 0.8574
526 OSB 0.8573
527 F6R 0.8573
528 AY4 0.8572
529 LUQ 0.8570
530 LYS 0.8568
531 B2J 0.8564
532 2F6 0.8563
533 12T 0.8563
534 C4E 0.8562
535 4TB 0.8561
536 C0W 0.8556
537 EUH 0.8555
538 3B4 0.8555
539 F5C 0.8552
540 PIM 0.8548
541 MZT 0.8548
542 A9P 0.8547
543 AS3 0.8546
544 ZRK 0.8545
545 SQ7 0.8528
546 SDF 0.8525
547 TNX 0.8523
548 RUY 0.8519
549 7MU 0.8516
550 EYY 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UN3; Ligand: G16; 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: 3un3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UN3; Ligand: G16; 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: 3un3.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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