Receptor
PDB id Resolution Class Description Source Keywords
6WP5 2.17 Å EC: 2.7.1.40 PYRUVATE KINASE M2 MUTANT-S37D HOMO SAPIENS GLYCOLYSIS GENE REGULATION PHOSPHOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ALLOSTERIC REGULATION OF PYRUV KINASE M2 BY PHOSPHORYLATION AND ACETYLATION. J.BIOL.CHEM. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K C:601;
A:601;
B:601;
B:602;
 Part of Protein;
Invalid;
Invalid;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
OXL C:605;
B:606;
A:607;
D:602;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
88.019 C2 O4 C(=O)...
GOL C:602;
A:605;
B:603;
A:602;
A:604;
A:603;
B:604;
C:603;
D:601;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MG A:606;
C:604;
B:605;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
FBP B:607;
A:608;
D:603;
 Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.75;
Atoms found LESS than expected: % Diff = 0.75;
Atoms found LESS than expected: % Diff = 0.75;
 Kd = 1 uM
340.116 C6 H14 O12 P2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6WP5 2.17 Å EC: 2.7.1.40 PYRUVATE KINASE M2 MUTANT-S37D HOMO SAPIENS GLYCOLYSIS GENE REGULATION PHOSPHOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ALLOSTERIC REGULATION OF PYRUV KINASE M2 BY PHOSPHORYLATION AND ACETYLATION. J.BIOL.CHEM. 2020
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6NU5 - OXL C2 O4 C(=O)(C(=O....
2 3BJF - FBP C6 H14 O12 P2 C([C@@H]1[....
3 6B6U - OXL C2 O4 C(=O)(C(=O....
4 4QG8 - MLI C3 H2 O4 C(C(=O)[O-....
5 6WP3 - OXL C2 O4 C(=O)(C(=O....
6 4JPG - 1OX C16 H12 N4 O c1ccc2c(c1....
7 4G1N - NZT C24 H22 N6 O3 S c1cc2cccnc....
8 6V74 Kd = 27 uM ASN C4 H8 N2 O3 C([C@@H](C....
9 1A49 - OXL C2 O4 C(=O)(C(=O....
10 2G50 - PYR C3 H4 O3 CC(=O)C(=O....
11 6WP5 Kd = 1 uM FBP C6 H14 O12 P2 C([C@@H]1[....
12 6GG4 - PHE C9 H11 N O2 c1ccc(cc1)....
13 6WP6 - OXL C2 O4 C(=O)(C(=O....
14 5X1V - FBP C6 H14 O12 P2 C([C@@H]1[....
15 6WP4 - OXL C2 O4 C(=O)(C(=O....
16 6NU1 - CYS C3 H7 N O2 S C([C@@H](C....
17 3N25 - PRO C5 H9 N O2 C1C[C@H](N....
18 1A5U - OXL C2 O4 C(=O)(C(=O....
19 6NUB - SER C3 H7 N O3 C([C@@H](C....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6NU5 - OXL C2 O4 C(=O)(C(=O....
2 3BJF - FBP C6 H14 O12 P2 C([C@@H]1[....
3 6B6U - OXL C2 O4 C(=O)(C(=O....
4 4QG8 - MLI C3 H2 O4 C(C(=O)[O-....
5 6WP3 - OXL C2 O4 C(=O)(C(=O....
6 4JPG - 1OX C16 H12 N4 O c1ccc2c(c1....
7 4G1N - NZT C24 H22 N6 O3 S c1cc2cccnc....
8 6V74 Kd = 27 uM ASN C4 H8 N2 O3 C([C@@H](C....
9 1A49 - OXL C2 O4 C(=O)(C(=O....
10 2G50 - PYR C3 H4 O3 CC(=O)C(=O....
11 6WP5 Kd = 1 uM FBP C6 H14 O12 P2 C([C@@H]1[....
12 6GG4 - PHE C9 H11 N O2 c1ccc(cc1)....
13 6WP6 - OXL C2 O4 C(=O)(C(=O....
14 5X1V - FBP C6 H14 O12 P2 C([C@@H]1[....
15 6WP4 - OXL C2 O4 C(=O)(C(=O....
16 6NU1 - CYS C3 H7 N O2 S C([C@@H](C....
17 3N25 - PRO C5 H9 N O2 C1C[C@H](N....
18 1A5U - OXL C2 O4 C(=O)(C(=O....
19 6NUB - SER C3 H7 N O3 C([C@@H](C....
20 6ECH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 6ECK - FBP C6 H14 O12 P2 C([C@@H]1[....
22 4IP7 - FBP C6 H14 O12 P2 C([C@@H]1[....
23 4IMA - FLC C6 H5 O7 C(C(=O)[O-....
24 6NN4 - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6NU5 - OXL C2 O4 C(=O)(C(=O....
2 3BJF - FBP C6 H14 O12 P2 C([C@@H]1[....
3 6B6U - OXL C2 O4 C(=O)(C(=O....
4 4QG8 - MLI C3 H2 O4 C(C(=O)[O-....
5 6WP3 - OXL C2 O4 C(=O)(C(=O....
6 4JPG - 1OX C16 H12 N4 O c1ccc2c(c1....
7 4G1N - NZT C24 H22 N6 O3 S c1cc2cccnc....
8 6V74 Kd = 27 uM ASN C4 H8 N2 O3 C([C@@H](C....
9 1A49 - OXL C2 O4 C(=O)(C(=O....
10 2G50 - PYR C3 H4 O3 CC(=O)C(=O....
11 6WP5 Kd = 1 uM FBP C6 H14 O12 P2 C([C@@H]1[....
12 6GG4 - PHE C9 H11 N O2 c1ccc(cc1)....
13 6WP6 - OXL C2 O4 C(=O)(C(=O....
14 5X1V - FBP C6 H14 O12 P2 C([C@@H]1[....
15 6WP4 - OXL C2 O4 C(=O)(C(=O....
16 6NU1 - CYS C3 H7 N O2 S C([C@@H](C....
17 3N25 - PRO C5 H9 N O2 C1C[C@H](N....
18 1A5U - OXL C2 O4 C(=O)(C(=O....
19 6NUB - SER C3 H7 N O3 C([C@@H](C....
20 6QXL - G6P C6 H13 O9 P C([C@@H]1[....
21 5WSC - G6P C6 H13 O9 P C([C@@H]1[....
22 5WSB - G6P C6 H13 O9 P C([C@@H]1[....
23 5WS9 - OXL C2 O4 C(=O)(C(=O....
24 3QV9 - QV7 C22 H16 N4 O13 S4 c1cc(ccc1/....
25 6ECH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 6ECK - FBP C6 H14 O12 P2 C([C@@H]1[....
27 4IP7 - FBP C6 H14 O12 P2 C([C@@H]1[....
28 4IMA - FLC C6 H5 O7 C(C(=O)[O-....
29 6NN4 - PEP C3 H5 O6 P C=C(C(=O)O....
30 3HQP - FDP C6 H14 O12 P2 C([C@@H]1[....
31 3QV8 - S62 C7 H5 N O6 S3 c1cc2c(cc1....
32 3PP7 - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
33 4KCV - FDP C6 H14 O12 P2 C([C@@H]1[....
34 4KCT - PYR C3 H4 O3 CC(=O)C(=O....
35 4HYW - FDP C6 H14 O12 P2 C([C@@H]1[....
36 4KCU - MLT C4 H6 O5 C([C@H](C(....
37 4HYV - PEP C3 H5 O6 P C=C(C(=O)O....
38 4KCW - OXL C2 O4 C(=O)(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Ligand no: 2; Ligand: FBP; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 AFP 1 1
2 FBP 1 1
3 F1X 0.744186 0.954545
4 F6P 0.666667 0.954545
5 TA6 0.666667 0.954545
6 FDP 0.462963 0.954545
7 QIF 0.461538 0.787234
8 OI7 0.448276 0.976744
9 F1P 0.418182 0.847826
10 AHG 0.404255 0.930233
Similar Ligands (3D)
Ligand no: 1; Ligand: OXL; Similar ligands found: 406
No: Ligand Similarity coefficient
1 HBR 1.0000
2 BUO 1.0000
3 HGY 1.0000
4 5Y9 1.0000
5 PYM 1.0000
6 ALQ 1.0000
7 NIS 1.0000
8 OXD 1.0000
9 NAK 1.0000
10 PYR 1.0000
11 DAL 1.0000
12 ALA 1.0000
13 OXM 1.0000
14 LAC 1.0000
15 2OP 1.0000
16 HBS 1.0000
17 3ZS 0.9913
18 MB3 0.9906
19 1AC 0.9833
20 DXX 0.9821
21 TF4 0.9800
22 3TR 0.9783
23 BU4 0.9771
24 KG7 0.9770
25 GBL 0.9770
26 SER 0.9770
27 6SP 0.9764
28 2KT 0.9757
29 GLY 0.9755
30 0PY 0.9752
31 FAH 0.9751
32 THR 0.9747
33 DGY 0.9740
34 03W 0.9740
35 3OH 0.9739
36 P1R 0.9739
37 1CB 0.9736
38 MLA 0.9732
39 HIU 0.9723
40 HOW 0.9721
41 KSW 0.9720
42 NIE 0.9719
43 39J 0.9716
44 AOA 0.9713
45 PPI 0.9705
46 4AX 0.9704
47 ABA 0.9703
48 2AI 0.9703
49 C5J 0.9702
50 DBB 0.9696
51 BAQ 0.9695
52 HSL 0.9694
53 HUI 0.9693
54 3PY 0.9693
55 BNZ 0.9693
56 B20 0.9692
57 HAE 0.9691
58 GLV 0.9690
59 MZY 0.9682
60 DSN 0.9682
61 GOA 0.9681
62 MMZ 0.9676
63 1MZ 0.9675
64 7EX 0.9674
65 2MZ 0.9666
66 CYS 0.9665
67 BAL 0.9665
68 J3K 0.9664
69 BUQ 0.9663
70 XAP 0.9663
71 DMG 0.9663
72 AAE 0.9657
73 DE2 0.9655
74 3MT 0.9652
75 SMB 0.9649
76 4MZ 0.9644
77 MR3 0.9643
78 5MP 0.9640
79 SAR 0.9639
80 PHZ 0.9632
81 BMD 0.9629
82 GOL 0.9629
83 DMI 0.9629
84 AKR 0.9623
85 2RA 0.9619
86 AMT 0.9613
87 C2N 0.9605
88 BUA 0.9604
89 ALF 0.9599
90 GXV 0.9596
91 2A3 0.9594
92 2A1 0.9575
93 NHY 0.9574
94 F50 0.9572
95 ATQ 0.9571
96 DTI 0.9568
97 PZO 0.9568
98 HVB 0.9560
99 MLM 0.9559
100 F3V 0.9558
101 R3W 0.9555
102 A2Q 0.9554
103 3HR 0.9553
104 HVK 0.9553
105 5KX 0.9546
106 TRI 0.9546
107 AGU 0.9539
108 A3B 0.9537
109 DCY 0.9533
110 IPH 0.9532
111 LGA 0.9528
112 HRZ 0.9526
113 9PO 0.9523
114 2AP 0.9522
115 IMD 0.9518
116 MGX 0.9516
117 HUH 0.9512
118 EGD 0.9502
119 JZ6 0.9498
120 3HL 0.9494
121 MBN 0.9492
122 IVA 0.9483
123 TAY 0.9474
124 NMU 0.9473
125 HYN 0.9470
126 3AP 0.9469
127 PPF 0.9461
128 61G 0.9459
129 L60 0.9458
130 V1L 0.9450
131 P2D 0.9447
132 3GR 0.9443
133 3BB 0.9437
134 4AP 0.9432
135 3CL 0.9430
136 9A4 0.9423
137 3ZQ 0.9416
138 DTL 0.9409
139 40O 0.9407
140 93B 0.9400
141 BVC 0.9398
142 BUB 0.9397
143 TSZ 0.9394
144 ATO 0.9393
145 WOT 0.9392
146 CYH 0.9389
147 CXL 0.9389
148 MZ0 0.9380
149 BYZ 0.9380
150 HAI 0.9380
151 PXO 0.9375
152 ETF 0.9373
153 BRP 0.9362
154 HLT 0.9355
155 2IM 0.9347
156 ES3 0.9337
157 XIX 0.9336
158 L89 0.9331
159 2HA 0.9329
160 SLP 0.9326
161 93Q 0.9325
162 8LG 0.9325
163 23W 0.9325
164 CAQ 0.9322
165 NVI 0.9321
166 PYC 0.9319
167 4XX 0.9319
168 MEU 0.9317
169 92Z 0.9314
170 BXA 0.9313
171 24T 0.9312
172 MTG 0.9311
173 1AN 0.9307
174 192 0.9298
175 GXE 0.9297
176 FP2 0.9295
177 938 0.9293
178 E60 0.9292
179 CHT 0.9290
180 76X 0.9289
181 2PC 0.9288
182 DPR 0.9288
183 8CL 0.9285
184 2AF 0.9283
185 13D 0.9277
186 BVG 0.9274
187 PYZ 0.9274
188 JZ0 0.9273
189 BEW 0.9273
190 4DX 0.9266
191 J1Z 0.9261
192 FW5 0.9260
193 BXO 0.9259
194 CEJ 0.9257
195 MSF 0.9254
196 PIH 0.9253
197 TFB 0.9249
198 HV2 0.9247
199 1BP 0.9245
200 PRO 0.9243
201 OXE 0.9240
202 HHN 0.9233
203 SGL 0.9233
204 PRS 0.9226
205 H3M 0.9226
206 LER 0.9221
207 CRD 0.9217
208 CP2 0.9216
209 FJO 0.9211
210 DUC 0.9209
211 MRY 0.9209
212 2CH 0.9208
213 IQ0 0.9203
214 2EZ 0.9197
215 HPY 0.9196
216 D2P 0.9193
217 TMZ 0.9193
218 PAE 0.9186
219 TTO 0.9185
220 HTS 0.9183
221 280 0.9182
222 DTT 0.9175
223 FOA 0.9172
224 285 0.9170
225 URA 0.9170
226 JBN 0.9167
227 ITU 0.9148
228 PRI 0.9147
229 HGW 0.9142
230 TZC 0.9137
231 25T 0.9126
232 8X3 0.9122
233 ETX 0.9121
234 6X8 0.9117
235 TCV 0.9116
236 MPD 0.9110
237 RP7 0.9108
238 284 0.9107
239 YAN 0.9106
240 FMS 0.9103
241 TFS 0.9102
242 265 0.9100
243 BAE 0.9098
244 IDH 0.9097
245 FCN 0.9094
246 TP5 0.9094
247 2HE 0.9092
248 JAB 0.9081
249 MMU 0.9080
250 XPO 0.9074
251 TAU 0.9068
252 KIV 0.9062
253 CYT 0.9062
254 HDA 0.9060
255 RCO 0.9060
256 AKB 0.9060
257 1DU 0.9054
258 ABU 0.9053
259 ALO 0.9052
260 LG3 0.9050
261 T2C 0.9047
262 TMT 0.9044
263 SSN 0.9041
264 HVQ 0.9039
265 CRS 0.9032
266 1SP 0.9032
267 1DH 0.9030
268 3CH 0.9030
269 26D 0.9028
270 ODV 0.9027
271 8GF 0.9027
272 EDO 0.9024
273 NCM 0.9023
274 HSW 0.9021
275 BVF 0.9016
276 DTU 0.9014
277 LG5 0.9014
278 CP 0.9011
279 278 0.9009
280 PUT 0.9007
281 DCD 0.9004
282 VAL 0.9000
283 25R 0.8984
284 POA 0.8983
285 C21 0.8983
286 B3R 0.8974
287 NBN 0.8974
288 CIG 0.8968
289 ICN 0.8955
290 RSF 0.8950
291 9YL 0.8949
292 VSO 0.8945
293 HEW 0.8942
294 1XX 0.8942
295 P7I 0.8941
296 HGQ 0.8940
297 9X7 0.8936
298 PCR 0.8936
299 SMV 0.8935
300 SAT 0.8934
301 MAK 0.8934
302 273 0.8931
303 9A7 0.8925
304 DA1 0.8921
305 M3T 0.8918
306 PE9 0.8910
307 LG4 0.8907
308 4H2 0.8907
309 HHQ 0.8903
310 HQE 0.8901
311 TAN 0.8897
312 4JN 0.8890
313 ECE 0.8888
314 2HP 0.8881
315 SYN 0.8876
316 4JU 0.8875
317 ETM 0.8869
318 PXY 0.8866
319 FPN 0.8862
320 BML 0.8861
321 ISU 0.8858
322 YHO 0.8856
323 2MH 0.8856
324 JZ5 0.8855
325 4CH 0.8850
326 PLQ 0.8850
327 HSE 0.8843
328 S0H 0.8841
329 HCS 0.8838
330 ABN 0.8829
331 4HS 0.8829
332 TB6 0.8823
333 NOE 0.8822
334 282 0.8821
335 AMC 0.8821
336 DSS 0.8819
337 APY 0.8816
338 IOL 0.8809
339 CSS 0.8803
340 ICC 0.8803
341 TDR 0.8798
342 CNH 0.8796
343 URF 0.8796
344 1MC 0.8791
345 7VD 0.8790
346 DAB 0.8778
347 HY3 0.8777
348 4HO 0.8776
349 27Y 0.8775
350 GVH 0.8762
351 HBX 0.8758
352 3MC 0.8757
353 PY7 0.8757
354 OSM 0.8754
355 0CT 0.8753
356 TB0 0.8753
357 5MH 0.8753
358 WBU 0.8752
359 BRJ 0.8750
360 MCT 0.8748
361 1PT 0.8745
362 8FH 0.8742
363 0R1 0.8741
364 FPI 0.8738
365 4CL 0.8737
366 BZI 0.8735
367 4JP 0.8735
368 9CL 0.8735
369 A1U 0.8734
370 MWJ 0.8734
371 NEQ 0.8732
372 IND 0.8731
373 MWM 0.8729
374 MPI 0.8727
375 FPY 0.8726
376 AXO 0.8720
377 FFP 0.8720
378 LZ1 0.8719
379 5UC 0.8718
380 MZG 0.8716
381 FUS 0.8713
382 4ZE 0.8710
383 BZF 0.8707
384 NBE 0.8704
385 FLM 0.8703
386 PYJ 0.8696
387 TAR 0.8693
388 IUR 0.8682
389 TBU 0.8681
390 OXQ 0.8680
391 TMO 0.8677
392 DEN 0.8675
393 1MR 0.8671
394 ASP 0.8667
395 IDM 0.8659
396 ACT 0.8651
397 MAE 0.8635
398 MTD 0.8613
399 PO4 0.8609
400 ACM 0.8607
401 PYG 0.8599
402 JZ3 0.8591
403 SIN 0.8584
404 GAG 0.8582
405 MZW 0.8562
406 SEY 0.8533
Ligand no: 2; Ligand: FBP; Similar ligands found: 28
No: Ligand Similarity coefficient
1 IR8 0.9392
2 IR9 0.9305
3 SGN 0.9265
4 RI2 0.9131
5 G16 0.9071
6 GAR 0.8941
7 FDQ 0.8871
8 U5P 0.8856
9 UP6 0.8851
10 RUB 0.8839
11 MGF G6P 0.8813
12 BG6 MGF 0.8805
13 D8X 0.8739
14 362 0.8735
15 PDD 0.8731
16 16G 0.8729
17 G6P MGF 0.8710
18 IRN 0.8692
19 6PG 0.8671
20 4UB 0.8665
21 AMZ 0.8640
22 NGS 0.8626
23 C5P 0.8624
24 UMP 0.8616
25 DCM 0.8593
26 9XZ 0.8586
27 C2R 0.8575
28 AIR 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6WP5; Ligand: OXL; 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: 6wp5.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6WP5; Ligand: OXL; 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: 6wp5.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6WP5; Ligand: FBP; 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: 6wp5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6WP5; Ligand: FBP; 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: 6wp5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6WP5; Ligand: OXL; 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: 6wp5.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6WP5; Ligand: FBP; 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: 6wp5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6WP5; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6wp5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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