Receptor
PDB id Resolution Class Description Source Keywords
4LRB 2 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE S154G VARIANT SOAKED WITH 2,3-DIDEOXYRIBO PHOSPHATE 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
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;
Invalid;
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...
ACT A:406;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL B:404;
A:405;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
1X4 A:404;
 Valid;
 none;
 submit data
198.111 C5 H11 O6 P C1C[C...
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: 1X4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1X4 1 1
2 RP3 0.487805 0.833333
3 AHG 0.4 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 1X4; Similar ligands found: 537
No: Ligand Similarity coefficient
1 MES 0.9602
2 E4P 0.9568
3 PC 0.9482
4 EVF 0.9437
5 HMS 0.9424
6 G3P 0.9424
7 3PG 0.9420
8 TCA 0.9398
9 SEP 0.9378
10 HSX 0.9370
11 9GB 0.9353
12 P80 0.9348
13 XIZ 0.9347
14 DHM 0.9335
15 GWM 0.9330
16 8U3 0.9326
17 3HP 0.9321
18 FOM 0.9318
19 DER 0.9295
20 CCD 0.9292
21 3S5 0.9290
22 URO 0.9287
23 GPJ 0.9271
24 B85 0.9266
25 HCI 0.9258
26 HG3 0.9255
27 G3H 0.9250
28 HPS 0.9250
29 P81 0.9249
30 13P 0.9246
31 NSB 0.9245
32 PO6 0.9235
33 HPP 0.9229
34 HPV 0.9228
35 CCE 0.9227
36 PBA 0.9225
37 GP9 0.9221
38 SYC 0.9219
39 4FH 0.9219
40 HBU 0.9216
41 ABF 0.9215
42 ACH 0.9211
43 HC4 0.9208
44 4LR 0.9204
45 LVD 0.9201
46 1L5 0.9201
47 S8V 0.9199
48 QMP 0.9199
49 152 0.9199
50 5RP 0.9198
51 DEZ 0.9194
52 FK8 0.9193
53 SG3 0.9186
54 PGH 0.9186
55 J0Z 0.9183
56 TPO 0.9183
57 PPY 0.9181
58 X0V 0.9167
59 GPF 0.9165
60 LX1 0.9161
61 R20 0.9158
62 6NI 0.9155
63 Q9Z 0.9154
64 S7A 0.9150
65 PHE 0.9150
66 CXP 0.9148
67 PMF 0.9146
68 DPN 0.9144
69 RP5 0.9142
70 HQJ 0.9141
71 M4S 0.9134
72 AKG 0.9133
73 RTK 0.9132
74 BNF 0.9128
75 MAJ 0.9117
76 NM2 0.9115
77 36E 0.9115
78 DXP 0.9113
79 GRF 0.9112
80 NFA 0.9108
81 AHN 0.9107
82 CHH 0.9105
83 DX5 0.9102
84 OGA 0.9097
85 4TP 0.9091
86 ENO 0.9090
87 4NZ 0.9088
88 QFJ 0.9088
89 4CM 0.9087
90 TYL 0.9086
91 YZM 0.9084
92 N9J 0.9078
93 DHY 0.9077
94 7BC 0.9077
95 MSL 0.9075
96 IP8 0.9074
97 1FD 0.9074
98 KTA 0.9073
99 GLU 0.9072
100 A5P 0.9071
101 5NI 0.9071
102 EKZ 0.9070
103 AT3 0.9067
104 LNR 0.9067
105 3YP 0.9066
106 HIS 0.9065
107 TZM 0.9065
108 2ZM 0.9064
109 Q03 0.9053
110 LTL 0.9050
111 HFA 0.9049
112 ESX 0.9047
113 M45 0.9042
114 GLN 0.9042
115 F98 0.9040
116 1PS 0.9040
117 LR5 0.9036
118 4HP 0.9036
119 DZA 0.9034
120 J9N 0.9034
121 MF3 0.9034
122 STT 0.9033
123 3A9 0.9033
124 IAC 0.9033
125 Q04 0.9030
126 7OD 0.9030
127 1F1 0.9028
128 TYR 0.9028
129 LSQ 0.9028
130 MSR 0.9028
131 OSE 0.9028
132 KPA 0.9028
133 6NT 0.9027
134 HIC 0.9026
135 1BN 0.9025
136 ZEC 0.9025
137 FBF 0.9022
138 5OY 0.9021
139 5LD 0.9016
140 ABI 0.9016
141 A5E 0.9015
142 2JJ 0.9013
143 LUQ 0.9013
144 AMS 0.9012
145 NYL 0.9009
146 MVH 0.9008
147 CPZ 0.9006
148 6FZ 0.9005
149 KMH 0.9005
150 Q06 0.9005
151 0HN 0.9004
152 TIU 0.9001
153 4LV 0.8996
154 4LW 0.8996
155 GVM 0.8995
156 2HG 0.8995
157 4TB 0.8995
158 HX4 0.8994
159 B3U 0.8993
160 UA5 0.8991
161 XDK 0.8990
162 4SX 0.8988
163 DHI 0.8985
164 P7Y 0.8985
165 EXD 0.8985
166 PHU 0.8984
167 M6H 0.8982
168 61M 0.8980
169 GUA 0.8980
170 ESP 0.8980
171 5DL 0.8975
172 DYT 0.8975
173 BNL 0.8973
174 GLO 0.8973
175 5LA 0.8969
176 AZM 0.8969
177 TU0 0.8966
178 AEG 0.8963
179 IOS 0.8963
180 SSC 0.8962
181 MPV 0.8961
182 8OZ 0.8960
183 4JC 0.8958
184 IWT 0.8957
185 HF2 0.8956
186 TIH 0.8956
187 L22 0.8955
188 PAC 0.8954
189 DHC 0.8952
190 6TZ 0.8952
191 BZ2 0.8951
192 36Y 0.8951
193 S2G 0.8950
194 TB8 0.8950
195 2BX 0.8949
196 DTY 0.8948
197 UN1 0.8948
198 QY9 0.8945
199 PH3 0.8944
200 SHI 0.8941
201 PBN 0.8941
202 FHC 0.8939
203 TX4 0.8938
204 D5X 0.8938
205 AOT 0.8938
206 SNU 0.8937
207 XCG 0.8937
208 HHI 0.8936
209 B40 0.8936
210 650 0.8936
211 TYE 0.8936
212 KVP 0.8935
213 MZT 0.8931
214 ISA 0.8929
215 DGL 0.8925
216 4BY 0.8923
217 AM4 0.8922
218 HL4 0.8921
219 4WL 0.8921
220 Z70 0.8921
221 EUE 0.8920
222 NM3 0.8918
223 3QO 0.8918
224 REL 0.8917
225 SNO 0.8916
226 MP5 0.8915
227 HSO 0.8915
228 KPC 0.8910
229 129 0.8910
230 1HS 0.8909
231 F4E 0.8909
232 9ON 0.8904
233 11C 0.8904
234 PRO GLY 0.8903
235 3C4 0.8903
236 FM4 0.8902
237 OOG 0.8902
238 K7M 0.8901
239 PPT 0.8901
240 J6W 0.8897
241 AG2 0.8894
242 SMN 0.8892
243 DI6 0.8891
244 2FM 0.8890
245 EN1 0.8889
246 YOF 0.8889
247 RNO 0.8889
248 M5E 0.8888
249 PIM 0.8886
250 RES 0.8884
251 HJH 0.8884
252 ONL 0.8884
253 ICB 0.8884
254 KDG 0.8883
255 RUJ 0.8882
256 4P5 0.8882
257 Q02 0.8879
258 JZA 0.8875
259 JDN 0.8875
260 P58 0.8873
261 R5P 0.8870
262 R52 0.8869
263 LXP 0.8869
264 AHC 0.8869
265 ANN 0.8869
266 DGN 0.8867
267 LYS 0.8867
268 RJY 0.8866
269 JB8 0.8865
270 HHH 0.8865
271 3HG 0.8865
272 MAH 0.8864
273 DE5 0.8864
274 ZGL 0.8863
275 PLP 0.8863
276 PRA 0.8859
277 268 0.8858
278 4XF 0.8857
279 SKF 0.8855
280 EYV 0.8855
281 DIR 0.8854
282 S2P 0.8851
283 KYN 0.8851
284 URP 0.8850
285 MUC 0.8850
286 ARG 0.8850
287 KTW 0.8849
288 S0E 0.8848
289 TZF 0.8846
290 TT4 0.8846
291 2IT 0.8845
292 GGL 0.8845
293 R2P 0.8844
294 3ZB 0.8844
295 FZM 0.8844
296 LDP 0.8841
297 TMG 0.8840
298 88L 0.8839
299 URS 0.8839
300 2FT 0.8837
301 M1T 0.8835
302 MHO 0.8835
303 0NX 0.8834
304 CYX 0.8834
305 3QM 0.8833
306 ESI 0.8833
307 TYC 0.8831
308 S7J 0.8831
309 DXG 0.8831
310 4NS 0.8830
311 2HC 0.8829
312 BL0 0.8828
313 0VT 0.8827
314 YIE 0.8827
315 GO2 0.8826
316 OKG 0.8826
317 AAN 0.8826
318 IVL 0.8825
319 9YT 0.8824
320 4ZA 0.8824
321 14W 0.8823
322 DAR 0.8823
323 GJZ 0.8823
324 M3P 0.8819
325 HNK 0.8819
326 UNJ 0.8818
327 GZ2 0.8817
328 49F 0.8816
329 3LR 0.8815
330 7C3 0.8814
331 JOV 0.8813
332 CS2 0.8812
333 YPN 0.8812
334 258 0.8810
335 5SP 0.8810
336 363 0.8810
337 92G 0.8809
338 PFF 0.8808
339 API 0.8808
340 7VP 0.8807
341 SOL 0.8807
342 428 0.8805
343 XRX 0.8805
344 TA6 0.8800
345 P9E 0.8798
346 0A9 0.8798
347 GLR 0.8798
348 C1M 0.8796
349 3PO 0.8795
350 TSU 0.8795
351 JAW 0.8794
352 263 0.8793
353 GZ3 0.8793
354 6JN 0.8792
355 1GP 0.8792
356 0L1 0.8791
357 CIR 0.8790
358 F90 0.8789
359 X1P 0.8789
360 264 0.8786
361 S0W 0.8786
362 TZP 0.8783
363 4ZD 0.8780
364 BTM 0.8780
365 5XB 0.8776
366 3AE 0.8775
367 I1E 0.8775
368 BHH 0.8773
369 PEP 0.8773
370 ENV 0.8773
371 N4B 0.8773
372 8EW 0.8770
373 80G 0.8770
374 A3M 0.8769
375 4NB 0.8768
376 CCU 0.8767
377 FIX 0.8766
378 XRS 0.8764
379 PMV 0.8763
380 GGB 0.8763
381 5XA 0.8763
382 PGA 0.8760
383 GOJ 0.8759
384 SAN 0.8759
385 C82 0.8758
386 ALA ALA 0.8758
387 0CG 0.8758
388 LNO 0.8756
389 D3G 0.8756
390 6ZX 0.8755
391 QIV 0.8753
392 1AE 0.8751
393 I4B 0.8750
394 AES 0.8750
395 DLY 0.8750
396 LFC 0.8748
397 GVG 0.8747
398 M3H 0.8745
399 OEG 0.8745
400 56D 0.8745
401 M3L 0.8744
402 HNL 0.8744
403 SB7 0.8743
404 DAH 0.8743
405 NCT 0.8742
406 8GL 0.8741
407 R1P 0.8741
408 HNH 0.8739
409 D6G 0.8737
410 DLT 0.8737
411 GLY GLY 0.8735
412 KBZ 0.8733
413 F4K 0.8732
414 QUS 0.8732
415 492 0.8730
416 FUD 0.8728
417 LT1 0.8725
418 OTR 0.8724
419 X48 0.8724
420 4J8 0.8724
421 1Z6 0.8721
422 SOR 0.8721
423 3W8 0.8720
424 1SA 0.8720
425 RAT 0.8719
426 L14 0.8719
427 MMS 0.8719
428 LQ2 0.8718
429 Z13 0.8715
430 RLG 0.8715
431 ENW 0.8713
432 KTJ 0.8713
433 A6P 0.8709
434 C53 0.8709
435 4PN 0.8708
436 3OL 0.8707
437 4V2 0.8705
438 0BP 0.8704
439 HXY 0.8704
440 HPN 0.8703
441 N6C 0.8702
442 7UC 0.8701
443 MTL 0.8701
444 2FX 0.8699
445 PJL 0.8698
446 F06 0.8697
447 ALE 0.8696
448 ACA 0.8695
449 OHJ 0.8694
450 MLY 0.8694
451 EQW 0.8694
452 4BF 0.8693
453 BP7 0.8693
454 4BL 0.8692
455 PIY 0.8691
456 F6P 0.8691
457 Y4L 0.8688
458 ZYX 0.8687
459 PLR 0.8687
460 NNH 0.8685
461 PSE 0.8685
462 FBS 0.8684
463 4JE 0.8682
464 GVA 0.8680
465 SSB 0.8679
466 7O4 0.8678
467 657 0.8678
468 MEQ 0.8677
469 STX 0.8677
470 0V5 0.8676
471 ILO 0.8675
472 GCO 0.8674
473 TAG 0.8670
474 B41 0.8667
475 9SE 0.8667
476 HGA 0.8666
477 41K 0.8664
478 N2M 0.8663
479 5GT 0.8663
480 2QC 0.8663
481 KVV 0.8662
482 PHI 0.8661
483 LL2 0.8661
484 PML 0.8661
485 GLP 0.8661
486 F1X 0.8658
487 K97 0.8657
488 795 0.8657
489 ONH 0.8652
490 HDL 0.8650
491 5WZ 0.8648
492 33S 0.8645
493 LLH 0.8645
494 GO8 0.8644
495 PSJ 0.8643
496 36M 0.8643
497 EOU 0.8639
498 BHU 0.8634
499 XXG 0.8634
500 LO1 0.8633
501 SME 0.8632
502 GVY 0.8631
503 AAS 0.8631
504 BPW 0.8628
505 HL5 0.8627
506 K4V 0.8622
507 2HU 0.8622
508 3VW 0.8622
509 A7N 0.8619
510 449 0.8615
511 IXW 0.8613
512 DAL DAL 0.8612
513 R9J 0.8612
514 GB5 0.8611
515 8NB 0.8609
516 PPR 0.8608
517 NTU 0.8607
518 AL0 0.8605
519 BRH 0.8604
520 RBJ 0.8600
521 G6P 0.8592
522 M6P 0.8584
523 MLZ 0.8583
524 X1R 0.8583
525 0A1 0.8582
526 JRB 0.8581
527 SYM 0.8574
528 3LJ 0.8574
529 NPI 0.8568
530 CH9 0.8567
531 GNW 0.8564
532 IYR 0.8558
533 LGT 0.8554
534 PNP 0.8552
535 RUY 0.8543
536 PEL 0.8543
537 5DS 0.8515
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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