Receptor
PDB id Resolution Class Description Source Keywords
4DHL 2.3 Å EC: 3.1.3.2 CRYSTAL STRUCTURE OF RED KIDNEY BEAN PURPLE ACID PHOSPHATASE COMPLEX WITH MAYBRIDGE FRAGMENT MO07123 PHASEOLUS VULGARIS CATALYTIC C DOMAIN N TERMINAL DOMAIN PHOSPHATASE ACID PHOPHOSPHORIC MONOESTER HYDROLASES HYDROLASE MO07123 MAYBRIFRAGMENT LYSOSOME
Ref.: IDENTIFICATION OF PURPLE ACID PHOSPHATASE INHIBITOR FRAGMENT-BASED SCREENING: PROMISING NEW LEADS FOR OSTEOPOROSIS THERAPEUTICS. CHEM.BIOL.DRUG DES. V. 80 665 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0K7 A:503;
B:503;
C:503;
D:503;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 33 uM
219.26 C11 H9 N O2 S Cc1cc...
EDO A:507;
D:506;
D:507;
D:508;
D:510;
D:511;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FE A:502;
B:502;
C:502;
D:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:504;
C:504;
D:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:508;
B:507;
B:508;
C:508;
C:512;
D:509;
D:517;
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;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC L:1;
K:1;
H:1;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
367.351 n/a O=C(N...
NAG FUC NAG J:1;
F:1;
M:1;
E:1;
G:1;
I:1;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
n/a n/a
SO4 A:505;
A:506;
B:506;
C:505;
D:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:501;
B:501;
C:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OFD 2.2 Å EC: 3.1.3.2 THE CRYSTAL STRUCTURE OF OCTADECYLOXY(NAPHTHALEN-1-YL)METHYL ACID IN COMPLEX WITH RED KIDNEY BEAN PURPLE ACID PHOSPHATAS PHASEOLUS VULGARIS PURPLE ACID PHOSPHATASE METALLOHYDROLASES TRANSITION STATECATALYSIS OSTEOPOROSIS METAL BINDING PROTEIN
Ref.: SYNTHESIS, EVALUATION AND STRUCTURAL INVESTIGATIONS POTENT PURPLE ACID PHOSPHATASE INHIBITORS AS DRUG L OSTEOPOROSIS. EUR.J.MED.CHEM. V. 182 11611 2019
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6PY9 - AD9 C10 H16 N5 O13 P2 V c1nc(c2c(n....
2 6OFD Ki = 0.5 uM MF1 C29 H47 O4 P CCCCCCCCCC....
3 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
4 6G46 Ki = 185 uM ELH C14 H9 N O2 S c1ccc2c(c1....
5 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
6 6OF5 Ki = 4.5 uM MFJ C23 H29 O4 P CCC/C=CCC/....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6PY9 - AD9 C10 H16 N5 O13 P2 V c1nc(c2c(n....
2 6OFD Ki = 0.5 uM MF1 C29 H47 O4 P CCCCCCCCCC....
3 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
4 6G46 Ki = 185 uM ELH C14 H9 N O2 S c1ccc2c(c1....
5 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
6 6OF5 Ki = 4.5 uM MFJ C23 H29 O4 P CCC/C=CCC/....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6PY9 - AD9 C10 H16 N5 O13 P2 V c1nc(c2c(n....
2 6OFD Ki = 0.5 uM MF1 C29 H47 O4 P CCCCCCCCCC....
3 4DSY Ki = 37 uM 0LO C12 H9 N O2 c1ccc(cc1)....
4 6G46 Ki = 185 uM ELH C14 H9 N O2 S c1ccc2c(c1....
5 4DHL Ki = 33 uM 0K7 C11 H9 N O2 S Cc1ccc(cc1....
6 6OF5 Ki = 4.5 uM MFJ C23 H29 O4 P CCC/C=CCC/....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0K7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0K7 1 1
2 JL7 0.612245 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: 0K7; Similar ligands found: 612
No: Ligand Similarity coefficient
1 1XS 0.9760
2 JMG 0.9707
3 A9B 0.9696
4 BVS 0.9672
5 G14 0.9668
6 VBC 0.9652
7 JSX 0.9648
8 S1D 0.9645
9 5H6 0.9584
10 B1J 0.9569
11 6MW 0.9564
12 4AU 0.9561
13 28A 0.9539
14 KLE 0.9526
15 AVA 0.9522
16 U4J 0.9513
17 A5H 0.9495
18 3VQ 0.9477
19 4FF 0.9475
20 0LO 0.9468
21 ZZA 0.9439
22 0NX 0.9435
23 5FL 0.9421
24 XI7 0.9405
25 5F8 0.9402
26 ODK 0.9393
27 L1T 0.9392
28 PUE 0.9378
29 D1Y 0.9374
30 HH6 0.9372
31 L03 0.9371
32 GVY 0.9371
33 ENG 0.9366
34 5B2 0.9351
35 YE6 0.9347
36 90G 0.9340
37 2PK 0.9340
38 1SF 0.9336
39 Y3L 0.9331
40 1FL 0.9325
41 5E5 0.9324
42 78Y 0.9319
43 L2K 0.9313
44 WVV 0.9313
45 49P 0.9311
46 2D2 0.9310
47 3C5 0.9310
48 8D6 0.9308
49 7KE 0.9302
50 92G 0.9302
51 LFQ 0.9299
52 FMQ 0.9297
53 FCD 0.9297
54 5TZ 0.9296
55 EQA 0.9295
56 C4E 0.9293
57 9JT 0.9289
58 5TO 0.9287
59 28B 0.9283
60 A6W 0.9281
61 4G2 0.9280
62 0UL 0.9277
63 FHV 0.9276
64 8CC 0.9273
65 0DF 0.9262
66 5VU 0.9261
67 5C1 0.9260
68 GB5 0.9259
69 PRL 0.9253
70 AJ1 0.9251
71 SSY 0.9245
72 AJG 0.9243
73 D2G 0.9236
74 RA7 0.9236
75 K48 0.9236
76 U13 0.9234
77 6C8 0.9233
78 KWB 0.9233
79 P7V 0.9231
80 1HP 0.9230
81 6C5 0.9230
82 2PV 0.9229
83 E3X 0.9226
84 ERZ 0.9225
85 36M 0.9224
86 2FX 0.9222
87 MMJ 0.9218
88 Q4G 0.9218
89 TVZ 0.9218
90 JVD 0.9215
91 VM1 0.9214
92 PIQ 0.9213
93 LEL 0.9212
94 SX2 0.9212
95 3CA 0.9211
96 BMC 0.9210
97 IQQ 0.9206
98 6FG 0.9204
99 Q2S 0.9203
100 NK5 0.9202
101 795 0.9202
102 272 0.9202
103 5F5 0.9198
104 LZ5 0.9198
105 N9M 0.9195
106 3D8 0.9195
107 1V1 0.9188
108 L5D 0.9188
109 A73 0.9187
110 RGK 0.9186
111 20D 0.9185
112 DFL 0.9185
113 TMG 0.9183
114 NKI 0.9180
115 AUV 0.9179
116 1Q1 0.9176
117 D3G 0.9173
118 3F4 0.9171
119 1ER 0.9170
120 833 0.9167
121 27K 0.9167
122 22F 0.9167
123 5O6 0.9164
124 6FB 0.9162
125 OLU 0.9160
126 S0A 0.9157
127 2P3 0.9156
128 XCG 0.9156
129 47V 0.9154
130 M4N 0.9149
131 IDZ 0.9148
132 D25 0.9147
133 J1K 0.9146
134 SZ5 0.9143
135 3SU 0.9140
136 JF5 0.9137
137 F18 0.9136
138 D1G 0.9133
139 KYN 0.9124
140 25F 0.9122
141 FCW 0.9122
142 1FE 0.9117
143 A7Q 0.9116
144 KLS 0.9116
145 5ZM 0.9113
146 JGB 0.9111
147 X6W 0.9110
148 Q0K 0.9110
149 1HR 0.9106
150 P4T 0.9104
151 KCH 0.9103
152 A05 0.9101
153 TCR 0.9101
154 QIV 0.9098
155 ZEA 0.9092
156 363 0.9091
157 JCZ 0.9090
158 DBE 0.9089
159 397 0.9088
160 6C9 0.9087
161 F40 0.9087
162 27F 0.9086
163 6ZX 0.9083
164 8YH 0.9081
165 EQW 0.9081
166 UN3 0.9080
167 P4L 0.9080
168 D9Z 0.9079
169 7L4 0.9079
170 0SY 0.9077
171 H75 0.9073
172 4ZF 0.9068
173 BP7 0.9067
174 X6P 0.9067
175 6SD 0.9066
176 GB4 0.9064
177 GF7 0.9061
178 HNT 0.9060
179 TJM 0.9057
180 KWV 0.9056
181 3XH 0.9055
182 90M 0.9053
183 GT4 0.9053
184 4GU 0.9052
185 XEV 0.9050
186 LL1 0.9049
187 RK4 0.9047
188 SOJ 0.9045
189 492 0.9043
190 JGY 0.9043
191 NIY 0.9043
192 RVE 0.9042
193 6H2 0.9041
194 FC2 0.9039
195 VFM 0.9038
196 0FR 0.9037
197 WLH 0.9035
198 N9J 0.9035
199 VFG 0.9035
200 WA1 0.9034
201 9FH 0.9033
202 WCU 0.9033
203 245 0.9031
204 2JX 0.9027
205 FHI 0.9023
206 S7S 0.9022
207 7FU 0.9022
208 PQM 0.9022
209 7G2 0.9021
210 11X 0.9021
211 Z70 0.9021
212 RKV 0.9019
213 KMY 0.9018
214 LTN 0.9015
215 1AJ 0.9015
216 VFJ 0.9015
217 6C4 0.9013
218 6KT 0.9013
219 3VS 0.9011
220 3CX 0.9010
221 NIR 0.9009
222 MJW 0.9007
223 6DQ 0.9004
224 MR4 0.9003
225 0OY 0.9002
226 S0D 0.9001
227 08C 0.9000
228 HMZ 0.8999
229 K7H 0.8998
230 X48 0.8994
231 C82 0.8994
232 FZM 0.8988
233 1UZ 0.8987
234 LI7 0.8986
235 MR5 0.8986
236 37E 0.8985
237 2QU 0.8983
238 7G0 0.8983
239 GO2 0.8982
240 JF8 0.8982
241 A63 0.8981
242 HRM 0.8978
243 B21 0.8977
244 VGS 0.8977
245 D26 0.8977
246 0XR 0.8976
247 ZRK 0.8976
248 HX4 0.8974
249 NPX 0.8970
250 BXZ 0.8969
251 DXK 0.8965
252 BZQ 0.8965
253 MKN 0.8963
254 38E 0.8962
255 AWE 0.8962
256 AVX 0.8961
257 BXS 0.8959
258 H4B 0.8953
259 WDW 0.8951
260 IPO 0.8950
261 68B 0.8950
262 5ER 0.8944
263 Z3R 0.8944
264 4BX 0.8944
265 P93 0.8943
266 2GQ 0.8942
267 4HB 0.8939
268 1ZC 0.8938
269 EES 0.8936
270 9UL 0.8936
271 7EH 0.8932
272 MD6 0.8932
273 M83 0.8932
274 NFZ 0.8931
275 TCC 0.8930
276 801 0.8929
277 BBY 0.8929
278 SWX 0.8929
279 7O4 0.8929
280 L02 0.8928
281 4YZ 0.8928
282 1EB 0.8928
283 S0F 0.8925
284 OJD 0.8924
285 0MB 0.8924
286 C53 0.8922
287 RSV 0.8917
288 TRP 0.8917
289 HC4 0.8916
290 D8Q 0.8915
291 9CE 0.8915
292 TID 0.8914
293 FYR 0.8913
294 91F 0.8911
295 4Z9 0.8910
296 KW7 0.8907
297 1V3 0.8905
298 DFV 0.8903
299 HXY 0.8903
300 XDK 0.8903
301 1A7 0.8898
302 ZTW 0.8898
303 CBE 0.8895
304 YE7 0.8895
305 SQV 0.8894
306 RDV 0.8894
307 YZM 0.8893
308 SNV 0.8892
309 E9L 0.8892
310 120 0.8892
311 5S9 0.8890
312 IPJ 0.8890
313 6P3 0.8890
314 1Q2 0.8889
315 NAL 0.8886
316 PZ8 0.8886
317 IOP 0.8883
318 4FC 0.8883
319 LR8 0.8882
320 MEX 0.8881
321 M3W 0.8876
322 NE2 0.8874
323 U7E 0.8873
324 FZ0 0.8873
325 60L 0.8872
326 3VW 0.8872
327 TIA 0.8871
328 7FZ 0.8871
329 G2V 0.8870
330 LVY 0.8870
331 9FG 0.8870
332 W8L 0.8870
333 2QV 0.8870
334 SJR 0.8868
335 AOY 0.8868
336 BGU 0.8867
337 4UM 0.8867
338 JAH 0.8865
339 AMR 0.8864
340 IWT 0.8863
341 ENO 0.8862
342 CDJ 0.8859
343 2UV 0.8859
344 H2W 0.8857
345 50C 0.8857
346 DUR 0.8854
347 V2Z 0.8854
348 AZY 0.8854
349 LR2 0.8853
350 1R5 0.8850
351 RPN 0.8850
352 VT3 0.8849
353 X2M 0.8846
354 54E 0.8845
355 A51 0.8844
356 1V4 0.8843
357 9NB 0.8843
358 7MW 0.8841
359 CUE 0.8841
360 27M 0.8837
361 Q92 0.8836
362 5P3 0.8833
363 SB7 0.8833
364 S46 0.8833
365 MR6 0.8832
366 4I8 0.8832
367 1OT 0.8832
368 PQS 0.8831
369 MUK 0.8831
370 4CN 0.8830
371 2WU 0.8830
372 CR4 0.8830
373 RF2 0.8828
374 20N 0.8828
375 A98 0.8827
376 CK2 0.8826
377 YZ9 0.8826
378 0NJ 0.8824
379 KU1 0.8823
380 P81 0.8822
381 I2E 0.8818
382 S45 0.8818
383 97K 0.8816
384 TVC 0.8813
385 5M2 0.8812
386 6T5 0.8811
387 TI7 0.8810
388 9BF 0.8810
389 657 0.8809
390 BIO 0.8807
391 7VP 0.8807
392 1PS 0.8806
393 PZX 0.8806
394 A7H 0.8806
395 5NN 0.8803
396 GOE 0.8801
397 JPQ 0.8801
398 42R 0.8801
399 HRD 0.8797
400 RQD 0.8797
401 LC1 0.8796
402 NPS 0.8796
403 AZM 0.8796
404 PW5 0.8794
405 LO1 0.8794
406 CUQ 0.8793
407 5TT 0.8793
408 II4 0.8791
409 IIH 0.8791
410 HX8 0.8789
411 TYR 0.8785
412 MGB 0.8785
413 S8G 0.8784
414 HRG 0.8783
415 GHQ 0.8782
416 F63 0.8782
417 L22 0.8782
418 2J1 0.8781
419 C0H 0.8779
420 U14 0.8778
421 WV7 0.8778
422 BMZ 0.8777
423 AP6 0.8776
424 S60 0.8775
425 7ZO 0.8773
426 BX4 0.8773
427 613 0.8772
428 DDC 0.8772
429 4NR 0.8772
430 ARG 0.8770
431 549 0.8770
432 108 0.8768
433 8UY 0.8764
434 7R4 0.8762
435 JCQ 0.8762
436 MQR 0.8762
437 H4E 0.8759
438 DHC 0.8758
439 IQW 0.8758
440 S62 0.8756
441 72G 0.8755
442 Q9T 0.8754
443 H35 0.8754
444 BIK 0.8753
445 P80 0.8753
446 2QC 0.8753
447 1UR 0.8752
448 SOV 0.8750
449 52F 0.8750
450 A7K 0.8746
451 7ZL 0.8744
452 FF2 0.8743
453 CT0 0.8743
454 FBC 0.8742
455 N4E 0.8741
456 3GX 0.8740
457 4FE 0.8740
458 BSU 0.8740
459 ZRL 0.8739
460 S98 0.8738
461 A8D 0.8738
462 EST 0.8737
463 EV2 0.8736
464 XYP XYP 0.8736
465 4CF 0.8735
466 1V0 0.8735
467 OA1 0.8732
468 CK1 0.8731
469 4XF 0.8730
470 NU3 0.8730
471 NDD 0.8729
472 A9E 0.8727
473 1UT 0.8727
474 BZE 0.8727
475 GVI 0.8726
476 N5B 0.8723
477 G6Q 0.8723
478 4EU 0.8723
479 531 0.8722
480 T21 0.8720
481 E9S 0.8719
482 LWS 0.8719
483 AGI 0.8718
484 M3E 0.8714
485 LJ5 0.8713
486 EWG 0.8711
487 KF5 0.8709
488 XYS XYS 0.8709
489 DAH 0.8707
490 2PW 0.8706
491 4Z3 0.8706
492 8OB 0.8706
493 CUT 0.8706
494 VC3 0.8705
495 15Q 0.8704
496 1Z6 0.8702
497 122 0.8700
498 J27 0.8700
499 6CL 0.8699
500 6N4 0.8698
501 1V8 0.8698
502 O53 0.8697
503 L15 0.8696
504 A5E 0.8695
505 EZL 0.8695
506 J84 0.8693
507 CTN 0.8693
508 BBP 0.8690
509 6HO 0.8690
510 A64 0.8689
511 3AD 0.8689
512 C0V 0.8688
513 3D1 0.8687
514 LNN 0.8686
515 HAR 0.8685
516 STV 0.8685
517 A8K 0.8683
518 TCL 0.8683
519 3AK 0.8682
520 5TU 0.8682
521 94X 0.8680
522 ALE 0.8679
523 4F8 0.8678
524 4AB 0.8677
525 TT4 0.8677
526 JA5 0.8676
527 AGP 0.8674
528 H2B 0.8673
529 8OE 0.8671
530 2LW 0.8670
531 3R4 0.8668
532 ESJ 0.8668
533 CUH 0.8662
534 F36 0.8660
535 LIG 0.8660
536 GXD 0.8660
537 SNJ 0.8659
538 U55 0.8659
539 LVD 0.8658
540 6PG 0.8654
541 HHB 0.8654
542 PH3 0.8652
543 RYV 0.8652
544 5WW 0.8651
545 R20 0.8651
546 HBI 0.8648
547 AD6 0.8647
548 8V8 0.8643
549 DTY 0.8643
550 0RY 0.8640
551 F4K 0.8640
552 6DH 0.8639
553 F6R 0.8639
554 536 0.8636
555 ZYQ 0.8634
556 IQZ 0.8633
557 DCN 0.8629
558 S0B 0.8629
559 4MB 0.8624
560 6L6 0.8620
561 U12 0.8619
562 ISC 0.8619
563 6BK 0.8617
564 72D 0.8614
565 BSA 0.8614
566 PMP 0.8613
567 5OO 0.8612
568 NIF 0.8610
569 B7H 0.8609
570 JBZ 0.8609
571 PCQ 0.8606
572 4HG 0.8606
573 EQU 0.8602
574 P3S 0.8600
575 8NB 0.8600
576 DTR 0.8600
577 1DR 0.8600
578 O9Z 0.8599
579 FQX 0.8598
580 NEO 0.8598
581 YIP 0.8597
582 LZ4 0.8595
583 AYS 0.8593
584 BP3 0.8593
585 KHP 0.8593
586 HQJ 0.8592
587 O9T 0.8587
588 K0G 0.8584
589 HJH 0.8582
590 5GV 0.8578
591 FTV 0.8574
592 TR4 0.8572
593 K3D 0.8571
594 B5A 0.8571
595 VJJ 0.8569
596 RDM 0.8568
597 5R8 0.8566
598 NAR 0.8566
599 ADN 0.8561
600 B4L 0.8558
601 ASE 0.8557
602 TCA 0.8556
603 ET0 0.8552
604 ZIP 0.8551
605 MIL 0.8546
606 3JC 0.8544
607 TIZ 0.8544
608 ZYC 0.8540
609 PRO GLY 0.8540
610 135 0.8532
611 57U 0.8532
612 ZEC 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OFD; Ligand: MF1; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6ofd.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1II7 DA 4.8048
Pocket No.: 2; Query (leader) PDB : 6OFD; Ligand: MF1; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6ofd.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1II7 DA 4.8048
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