Receptor
PDB id Resolution Class Description Source Keywords
1EW8 2.2 Å EC: 3.1.3.1 ALKALINE PHOSPHATASE (E.C. 3.1.3.1) COMPLEX WITH PHOSPHONOAC ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX HYDROLASE
Ref.: ALTERNATE MODES OF BINDING IN TWO CRYSTAL STRUCTURE ALKALINE PHOSPHATASE-INHIBITOR COMPLEXES. PROTEIN SCI. V. 9 907 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:452;
B:452;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PAE A:556;
B:556;
Valid;
Valid;
none;
none;
Ki = 5.5 mM
140.032 C2 H5 O5 P C(C(=...
PO4 A:557;
B:557;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
SO4 A:558;
B:568;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:450;
A:451;
A:453;
B:450;
B:451;
B:453;
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
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DPC 2.3 Å EC: 3.1.3.1 STRUCTURE OF E.COLI ALKALINE PHOSPHATASE MUTANT IN COMPLEX W PHOSPHORYLATED PEPTIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE COMPLEX STRUCTURE PROTEIN KINASE HYDMAGNESIUM METAL-BINDING PHOSPHOPROTEIN
Ref.: DEVELOPMENT OF A UNIVERSAL PHOSPHORYLATED PEPTIDE-B PROTEIN FOR SIMULTANEOUS ASSAY OF KINASES BIOSENS.BIOELECTRON. V. 24 2871 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
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 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
50% 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 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAE; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PAE 1 1
2 PCT 0.578947 0.657895
3 PPR 0.571429 0.866667
4 7VD 0.55 0.8
5 DCO 0.5 0.714286
6 3PP 0.5 0.862069
7 PPF 0.444444 0.724138
8 GPJ 0.423077 0.625
9 PGA 0.416667 0.806452
10 GPF 0.407407 0.657895
Similar Ligands (3D)
Ligand no: 1; Ligand: PAE; Similar ligands found: 504
No: Ligand Similarity coefficient
1 CP 1.0000
2 SAT 0.9977
3 S0H 0.9939
4 TB6 0.9865
5 FCN 0.9850
6 MPD 0.9781
7 X1S 0.9671
8 HV2 0.9628
9 TAU 0.9604
10 CHT 0.9597
11 2HE 0.9588
12 COM 0.9566
13 PAH 0.9565
14 3Q7 0.9554
15 MAE 0.9552
16 POA 0.9549
17 MLI 0.9547
18 P7I 0.9539
19 8X3 0.9535
20 OPE 0.9529
21 A20 0.9526
22 3PY 0.9512
23 IVA 0.9510
24 DMG 0.9507
25 GG6 0.9502
26 BTL 0.9500
27 FJO 0.9499
28 3HR 0.9498
29 MLA 0.9496
30 3HL 0.9494
31 LLQ 0.9491
32 PPV 0.9483
33 VX 0.9478
34 POP 0.9472
35 ETM 0.9455
36 IPU 0.9438
37 SIN 0.9432
38 TFS 0.9431
39 UY7 0.9417
40 1DQ 0.9415
41 EFS 0.9405
42 FLA 0.9402
43 2PN 0.9397
44 C5J 0.9388
45 XPO 0.9381
46 BAE 0.9380
47 PIS 0.9374
48 AAE 0.9374
49 FMS 0.9367
50 MLM 0.9361
51 THE 0.9360
52 KIV 0.9360
53 VAL 0.9356
54 HX2 0.9356
55 P2D 0.9355
56 THR 0.9350
57 KPL 0.9350
58 ODV 0.9350
59 PRO 0.9346
60 CRN 0.9343
61 NMG 0.9335
62 2MH 0.9332
63 4JU 0.9332
64 9X6 0.9326
65 ALO 0.9320
66 ASN 0.9311
67 2PC 0.9281
68 DPR 0.9281
69 LER 0.9280
70 TFB 0.9267
71 IQ0 0.9263
72 9SB 0.9263
73 LMR 0.9262
74 MLT 0.9261
75 SSN 0.9261
76 IHG 0.9260
77 PAF 0.9254
78 HDA 0.9252
79 PRS 0.9248
80 HYP 0.9242
81 CEJ 0.9241
82 MDN 0.9239
83 AKB 0.9237
84 T2C 0.9236
85 HZP 0.9234
86 273 0.9232
87 LEU 0.9213
88 ASP 0.9211
89 2KT 0.9203
90 MRY 0.9201
91 DTL 0.9200
92 CIZ 0.9194
93 PYC 0.9190
94 SMV 0.9190
95 ITN 0.9189
96 OXL 0.9186
97 LDU 0.9185
98 ABU 0.9184
99 1AC 0.9182
100 FW5 0.9177
101 I2M 0.9175
102 FUM 0.9174
103 JBN 0.9170
104 TAY 0.9169
105 H95 0.9165
106 G3P 0.9165
107 G3H 0.9165
108 DMV 0.9161
109 OAA 0.9161
110 1Y8 0.9160
111 4MV 0.9160
112 AC5 0.9154
113 DXX 0.9153
114 PCA 0.9151
115 C2N 0.9150
116 UYA 0.9149
117 G2H 0.9149
118 1SP 0.9144
119 1GP 0.9141
120 KG7 0.9141
121 1AB 0.9139
122 98J 0.9136
123 COI 0.9134
124 JZ5 0.9128
125 MZ0 0.9126
126 25T 0.9121
127 1DU 0.9121
128 285 0.9118
129 NCM 0.9113
130 284 0.9113
131 FOA 0.9112
132 JAB 0.9109
133 LEA 0.9104
134 IOM 0.9102
135 ILE 0.9102
136 QFH 0.9101
137 1SH 0.9099
138 TZC 0.9098
139 HIU 0.9097
140 TLA 0.9092
141 DCL 0.9090
142 192 0.9089
143 PBE 0.9088
144 WTZ 0.9086
145 23W 0.9086
146 NVI 0.9085
147 265 0.9082
148 HVQ 0.9080
149 282 0.9079
150 BP9 0.9078
151 SMB 0.9077
152 9YL 0.9075
153 RSF 0.9075
154 TAR 0.9075
155 URA 0.9074
156 HLT 0.9072
157 SYN 0.9072
158 23B 0.9071
159 3SL 0.9071
160 BAL 0.9070
161 R67 0.9068
162 SER 0.9067
163 DSN 0.9066
164 3V4 0.9062
165 TP5 0.9062
166 XLS 0.9061
167 HSM 0.9060
168 HYN 0.9059
169 A2Q 0.9058
170 DGY 0.9057
171 CYH 0.9057
172 SS2 0.9056
173 HPY 0.9051
174 C21 0.9051
175 2RH 0.9050
176 TEO 0.9049
177 PRI 0.9049
178 03W 0.9047
179 HIO 0.9047
180 CYS 0.9046
181 MZW 0.9043
182 A3B 0.9042
183 34V 0.9041
184 RBL 0.9040
185 PTO 0.9034
186 FBJ 0.9025
187 DAS 0.9024
188 ICF 0.9024
189 XBT 0.9023
190 9X7 0.9023
191 GLY ALA 0.9022
192 SRT 0.9022
193 APY 0.9020
194 O7U 0.9020
195 FPY 0.9019
196 PLQ 0.9018
197 2RA 0.9016
198 2AS 0.9015
199 2EZ 0.9013
200 DBB 0.9008
201 YHO 0.9006
202 40E 0.9006
203 ACH 0.9005
204 OHG 0.9005
205 AOA 0.9003
206 SGL 0.9003
207 HY3 0.9001
208 DUC 0.9000
209 1SA 0.8995
210 V1L 0.8995
211 HSE 0.8993
212 ECE 0.8992
213 QSC 0.8991
214 2IM 0.8990
215 1DH 0.8990
216 AMC 0.8989
217 AHB 0.8988
218 24T 0.8988
219 SVJ 0.8988
220 IPH 0.8986
221 MAK 0.8984
222 VAH 0.8982
223 J1Z 0.8981
224 ROR 0.8979
225 PMB 0.8979
226 PEP 0.8978
227 XYL 0.8978
228 RB5 0.8978
229 PYR 0.8977
230 BU4 0.8977
231 SAR 0.8974
232 XIX 0.8974
233 3OH 0.8973
234 OXD 0.8973
235 SPV 0.8972
236 GLU 0.8971
237 6PC 0.8971
238 HQE 0.8971
239 CXL 0.8969
240 GZ3 0.8967
241 1MR 0.8967
242 FPN 0.8966
243 JYD 0.8965
244 RP7 0.8963
245 TNE 0.8962
246 H3M 0.8962
247 GOL 0.8961
248 L60 0.8960
249 HUI 0.8957
250 NCA 0.8953
251 60P 0.8953
252 YCP 0.8952
253 BUQ 0.8952
254 HSW 0.8950
255 BVC 0.8949
256 HAI 0.8949
257 NBE 0.8949
258 0V5 0.8949
259 PYJ 0.8948
260 OXM 0.8946
261 ABA 0.8946
262 PCR 0.8946
263 39J 0.8946
264 RCO 0.8944
265 ZBT 0.8943
266 TZL 0.8943
267 AC0 0.8942
268 BEN 0.8942
269 ICC 0.8942
270 DCY 0.8941
271 1DV 0.8941
272 DE2 0.8940
273 E60 0.8938
274 HBX 0.8936
275 XUL 0.8936
276 BVG 0.8936
277 MRZ 0.8935
278 IMR 0.8932
279 NXA 0.8929
280 5AC 0.8929
281 DA1 0.8929
282 RIP 0.8927
283 ABN 0.8922
284 R1X 0.8922
285 NIO 0.8916
286 M6W 0.8914
287 MBN 0.8914
288 PY7 0.8912
289 FPI 0.8911
290 BUA 0.8910
291 M58 0.8910
292 PZA 0.8910
293 GUA 0.8909
294 DAB 0.8907
295 CRS 0.8907
296 3CH 0.8906
297 ETF 0.8904
298 PXY 0.8904
299 40O 0.8904
300 ICN 0.8904
301 DTU 0.8903
302 CMS 0.8900
303 LG4 0.8900
304 URQ 0.8898
305 7EX 0.8893
306 BAM 0.8892
307 69O 0.8891
308 EDG 0.8891
309 LAC 0.8889
310 JZ7 0.8888
311 4AP 0.8888
312 HRZ 0.8887
313 54D 0.8887
314 HVK 0.8883
315 25R 0.8883
316 GAG 0.8882
317 EHM 0.8881
318 9PO 0.8880
319 RUU 0.8878
320 IFM 0.8876
321 2AP 0.8870
322 3AP 0.8869
323 BEZ 0.8869
324 13P 0.8869
325 1CO 0.8866
326 HCS 0.8865
327 NTN 0.8865
328 278 0.8863
329 MUC 0.8862
330 VGL 0.8861
331 LG3 0.8861
332 RIB 0.8861
333 WOT 0.8859
334 EGD 0.8858
335 280 0.8858
336 SS1 0.8857
337 3BB 0.8856
338 GBD 0.8855
339 BVF 0.8855
340 9CL 0.8854
341 GXE 0.8853
342 4CH 0.8853
343 CYT 0.8850
344 MSF 0.8850
345 BZF 0.8847
346 NVA 0.8845
347 TMZ 0.8845
348 MEV 0.8844
349 0MK 0.8842
350 PYF 0.8836
351 BMD 0.8834
352 FSG 0.8834
353 MPI 0.8833
354 DSS 0.8832
355 8GF 0.8831
356 HGY 0.8830
357 LGA 0.8830
358 LG5 0.8828
359 BML 0.8828
360 IZC 0.8827
361 AHR 0.8826
362 93B 0.8825
363 B24 0.8824
364 IND 0.8822
365 FB2 0.8821
366 26D 0.8820
367 UGC 0.8820
368 FEH 0.8819
369 HBA 0.8818
370 0R1 0.8816
371 4HS 0.8813
372 AKG 0.8811
373 BUB 0.8810
374 IDH 0.8810
375 BZI 0.8808
376 ALA 0.8808
377 DS0 0.8807
378 2CO 0.8807
379 OXQ 0.8805
380 GVH 0.8801
381 DPF 0.8801
382 XAP 0.8799
383 HGQ 0.8799
384 PEQ 0.8799
385 MTG 0.8797
386 JZ9 0.8796
387 PUT 0.8793
388 Z6J 0.8793
389 TMT 0.8788
390 CSS 0.8788
391 IDM 0.8786
392 SLP 0.8786
393 BXO 0.8785
394 LZ1 0.8780
395 2OP 0.8778
396 4XX 0.8778
397 SPA 0.8778
398 DEN 0.8778
399 GLN 0.8775
400 ABE 0.8774
401 XYS 0.8771
402 RNS 0.8771
403 ISZ 0.8771
404 MXN 0.8770
405 8CL 0.8768
406 BNS 0.8768
407 4JN 0.8767
408 1CB 0.8766
409 7WG 0.8761
410 TMH 0.8760
411 DFU 0.8760
412 1MC 0.8756
413 DAL 0.8755
414 URP 0.8754
415 NAK 0.8753
416 FUB 0.8750
417 ITU 0.8743
418 NBZ 0.8742
419 OXZ 0.8742
420 PYM 0.8740
421 ETX 0.8735
422 7N0 0.8726
423 3U4 0.8725
424 4H2 0.8725
425 ARB 0.8725
426 ORN 0.8725
427 0CT 0.8718
428 XYP 0.8717
429 FQI 0.8716
430 B3R 0.8713
431 BAQ 0.8713
432 SNE 0.8712
433 CNH 0.8711
434 SEJ 0.8710
435 ALQ 0.8704
436 CAQ 0.8700
437 HBR 0.8698
438 ATQ 0.8698
439 SKG 0.8696
440 VSO 0.8696
441 3GR 0.8694
442 51F 0.8692
443 URF 0.8691
444 R8A 0.8688
445 PBC 0.8688
446 JZ3 0.8685
447 MTD 0.8685
448 HBS 0.8684
449 HEW 0.8684
450 M3T 0.8684
451 PE9 0.8683
452 4VP 0.8681
453 3DY 0.8680
454 4DX 0.8679
455 FBA 0.8679
456 GLL 0.8679
457 RSO 0.8678
458 WBU 0.8677
459 UNU 0.8669
460 6HQ 0.8668
461 MB3 0.8667
462 MCT 0.8666
463 3ZQ 0.8666
464 TDR 0.8664
465 3SK 0.8664
466 FUC 0.8663
467 FUF 0.8662
468 LNO 0.8662
469 FUL 0.8661
470 AZF 0.8661
471 CIG 0.8661
472 1PT 0.8660
473 4JL 0.8659
474 TZE 0.8659
475 C2A 0.8658
476 SAL 0.8655
477 GBL 0.8655
478 BEW 0.8654
479 IOL 0.8651
480 BE2 0.8650
481 14J 0.8647
482 PAV 0.8641
483 MEU 0.8641
484 BHO 0.8641
485 NIS 0.8635
486 MMQ 0.8627
487 TAN 0.8621
488 FAC 0.8620
489 ISU 0.8611
490 K6H 0.8602
491 4SD 0.8601
492 8FH 0.8589
493 RHU 0.8583
494 OK7 0.8582
495 HSL 0.8581
496 1DJ 0.8580
497 XRG 0.8579
498 7A8 0.8571
499 H76 0.8571
500 BUO 0.8557
501 KSW 0.8551
502 TB0 0.8533
503 TF4 0.8526
504 PKU 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DPC; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; 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: 3dpc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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