Receptor
PDB id Resolution Class Description Source Keywords
4ZCW 1.99 Å EC: 4.2.1.11 STRUCTURE OF HUMAN ENOLASE 2 IN COMPLEX WITH SF2312 HOMO SAPIENS ENOLASE GAMMA GLYCOLYSIS NEURON SPECIFIC ENOLASE INHIBITOLYASE INHIBITOR COMPLEX
Ref.: SF2312 IS A NATURAL PHOSPHONATE INHIBITOR OF ENOLAS NAT.CHEM.BIOL. V. 12 1053 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NG B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 42.5 nM
197.083 C4 H8 N O6 P C1[C@...
MG A:502;
A:503;
B:502;
B:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZCW 1.99 Å EC: 4.2.1.11 STRUCTURE OF HUMAN ENOLASE 2 IN COMPLEX WITH SF2312 HOMO SAPIENS ENOLASE GAMMA GLYCOLYSIS NEURON SPECIFIC ENOLASE INHIBITOLYASE INHIBITOR COMPLEX
Ref.: SF2312 IS A NATURAL PHOSPHONATE INHIBITOR OF ENOLAS NAT.CHEM.BIOL. V. 12 1053 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 42.5 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 42.5 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 42.5 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4NG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4NG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4NG; Similar ligands found: 478
No: Ligand Similarity coefficient
1 SVD 0.9582
2 ISD 0.9545
3 K5W 0.9508
4 FBV 0.9504
5 FB1 0.9486
6 DS0 0.9431
7 ASC 0.9422
8 SEP 0.9411
9 DHS 0.9388
10 KBB 0.9346
11 FBW 0.9343
12 3PG 0.9334
13 DBH 0.9329
14 XCZ 0.9315
15 2XX 0.9300
16 FBT 0.9293
17 51R 0.9290
18 PPR 0.9285
19 SAL 0.9280
20 3FH 0.9279
21 RHU 0.9279
22 INO 0.9277
23 GZ3 0.9268
24 BE2 0.9265
25 3HA 0.9256
26 EYK 0.9246
27 93K 0.9243
28 3SL 0.9242
29 EKZ 0.9240
30 ES6 0.9235
31 FB2 0.9231
32 SPV 0.9228
33 3OC 0.9225
34 CTS 0.9222
35 GTQ 0.9216
36 DHB 0.9215
37 BDP 0.9191
38 MYJ 0.9190
39 5RG 0.9189
40 4NC 0.9188
41 4CS 0.9185
42 3M0 0.9184
43 SJ5 0.9177
44 PEP 0.9176
45 3HB 0.9174
46 NOJ 0.9173
47 53C 0.9173
48 1SA 0.9160
49 3U4 0.9159
50 OVV 0.9152
51 JKE 0.9152
52 2HO 0.9152
53 PMB 0.9149
54 OHP 0.9149
55 RNS 0.9149
56 GAB 0.9148
57 3F0 0.9144
58 3NT 0.9140
59 QMP 0.9139
60 RIB 0.9134
61 P9P 0.9132
62 TAR 0.9130
63 9TW 0.9128
64 PMF 0.9127
65 OSE 0.9122
66 1P3 0.9118
67 GLC 0.9118
68 54G 0.9117
69 A13 0.9113
70 9TZ 0.9111
71 X0V 0.9110
72 FP1 0.9105
73 R9S 0.9103
74 2AL 0.9100
75 5M0 0.9094
76 HHA 0.9084
77 PCA 0.9079
78 ASO 0.9076
79 4FH 0.9071
80 CHB 0.9070
81 PBC 0.9069
82 2PG 0.9067
83 NIO 0.9066
84 NCA 0.9064
85 6CS 0.9064
86 IFL 0.9063
87 PZA 0.9055
88 1LN 0.9054
89 SHA 0.9054
90 IFP 0.9051
91 CN0 0.9051
92 X09 0.9051
93 5HY 0.9050
94 6PC 0.9050
95 BEZ 0.9050
96 BAM 0.9048
97 OMD 0.9041
98 BEN 0.9038
99 FUD 0.9037
100 3AL 0.9033
101 MNM 0.9030
102 UNU 0.9030
103 261 0.9029
104 ADA 0.9028
105 OAA 0.9025
106 MZB 0.9025
107 1WD 0.9024
108 XX2 0.9023
109 3SK 0.9023
110 3CU 0.9013
111 5RN 0.9011
112 ORO 0.9011
113 2TQ 0.9011
114 ZXD 0.9009
115 DOB 0.9009
116 SYC 0.9007
117 DCO 0.9004
118 3XX 0.9002
119 GAL 0.9001
120 G3F 0.9001
121 BSX 0.9000
122 GDE 0.8999
123 FX1 0.8997
124 COI 0.8994
125 VNJ 0.8985
126 H62 0.8984
127 IFM 0.8983
128 SNE 0.8982
129 FBU 0.8981
130 IT9 0.8980
131 DOR 0.8977
132 AHR 0.8975
133 X05 0.8973
134 Q6T 0.8973
135 AL0 0.8970
136 PZI 0.8966
137 HJP 0.8964
138 FSG 0.8963
139 EDR 0.8961
140 BGC 0.8958
141 DGJ 0.8957
142 FA0 0.8957
143 MRZ 0.8956
144 PRZ 0.8956
145 G4D 0.8956
146 PEZ 0.8955
147 7N0 0.8949
148 3AB 0.8949
149 LT2 0.8947
150 5MK 0.8947
151 SC2 0.8947
152 G3P 0.8945
153 G3H 0.8945
154 9DG 0.8943
155 TPO 0.8942
156 3BZ 0.8942
157 OXC 0.8940
158 6M4 0.8938
159 IF7 0.8934
160 XSP 0.8933
161 DHK 0.8933
162 PAC 0.8930
163 SKM 0.8928
164 Z6J 0.8927
165 3Z8 0.8926
166 SOE 0.8924
167 SF9 0.8923
168 FRU 0.8922
169 AZF 0.8920
170 GYE 0.8919
171 ALA PRO 0.8918
172 UY7 0.8918
173 CAX 0.8917
174 4SV 0.8916
175 QY9 0.8914
176 42C 0.8914
177 SRT 0.8913
178 2CL 0.8911
179 KOJ 0.8909
180 GCU 0.8908
181 HQD 0.8908
182 GCB 0.8907
183 1AB 0.8906
184 B85 0.8905
185 149 0.8902
186 DMJ 0.8900
187 MWP 0.8898
188 GLU 0.8895
189 G2F 0.8894
190 GAG 0.8894
191 R8A 0.8893
192 TMH 0.8893
193 MLT 0.8893
194 7A8 0.8893
195 XXG 0.8893
196 XAN 0.8892
197 ASN 0.8891
198 T9G 0.8891
199 51F 0.8889
200 URQ 0.8889
201 N7P 0.8889
202 BHA 0.8884
203 CRN 0.8880
204 KBG 0.8880
205 GIF 0.8877
206 TLA 0.8877
207 YCP 0.8877
208 DBX 0.8875
209 HY3 0.8875
210 OXZ 0.8872
211 GAF 0.8869
212 AHB 0.8869
213 F9P 0.8869
214 QSC 0.8867
215 GLO 0.8866
216 8S0 0.8865
217 LCN 0.8864
218 3PF 0.8864
219 EUG 0.8862
220 2FG 0.8861
221 K6H 0.8859
222 NMJ 0.8859
223 RSO 0.8859
224 GUN 0.8854
225 GLA 0.8853
226 7WV 0.8853
227 AGK 0.8852
228 HIO 0.8852
229 8GC 0.8848
230 ICB 0.8847
231 R2B 0.8846
232 JZ7 0.8846
233 293 0.8844
234 13P 0.8843
235 IOM 0.8843
236 92K 0.8842
237 4SX 0.8841
238 PPY 0.8841
239 NGT 0.8841
240 NGW 0.8841
241 32O 0.8840
242 NGO 0.8840
243 IPZ 0.8837
244 YIO 0.8836
245 9KH 0.8832
246 LYL 0.8832
247 ASP 0.8830
248 8EZ 0.8826
249 OAF 0.8825
250 FA1 0.8824
251 LEU 0.8823
252 KTA 0.8822
253 HIS 0.8821
254 NOY 0.8820
255 SS1 0.8820
256 7D2 0.8817
257 R1P 0.8817
258 LDP 0.8817
259 OVM 0.8816
260 XX3 0.8816
261 4JT 0.8816
262 MUC 0.8816
263 RPQ 0.8815
264 NNO 0.8813
265 RAM 0.8812
266 GBN 0.8811
267 3MB 0.8811
268 3HP 0.8810
269 4XR 0.8808
270 GXL 0.8807
271 R1X 0.8806
272 PHU 0.8806
273 MAN 0.8804
274 60P 0.8803
275 4HC 0.8802
276 JLZ 0.8800
277 KDF 0.8797
278 CIT 0.8797
279 RM1 0.8795
280 LMR 0.8795
281 23J 0.8795
282 XLS 0.8794
283 WCE 0.8793
284 DIG 0.8790
285 3V4 0.8789
286 XXR 0.8788
287 MBG 0.8786
288 BMA 0.8784
289 R9M 0.8783
290 N4B 0.8782
291 4RW 0.8782
292 45L 0.8781
293 25W 0.8780
294 DFB 0.8779
295 GLG 0.8777
296 4A3 0.8777
297 TPA 0.8775
298 2LP 0.8775
299 FUB 0.8775
300 RIP 0.8774
301 15L 0.8773
302 HCI 0.8772
303 TAG 0.8772
304 SMN 0.8772
305 2H5 0.8770
306 FA3 0.8769
307 AFR 0.8768
308 289 0.8766
309 GLY PRO 0.8766
310 M1Q 0.8766
311 GCS 0.8765
312 AW5 0.8765
313 AKG 0.8764
314 GTR 0.8764
315 PGH 0.8763
316 BCU 0.8763
317 RMN 0.8763
318 FHB 0.8763
319 KJY 0.8763
320 H76 0.8762
321 FUL 0.8761
322 ITN 0.8759
323 FE DB1 0.8759
324 SX1 0.8758
325 173 0.8757
326 UGC 0.8756
327 5HN 0.8754
328 QIC 0.8754
329 QDK 0.8754
330 GZL 0.8753
331 GP9 0.8751
332 95Z 0.8750
333 J9T 0.8750
334 5AC 0.8750
335 BDF 0.8749
336 DHY 0.8748
337 SWA 0.8746
338 Z5P 0.8746
339 GJZ 0.8745
340 CXF 0.8744
341 PEQ 0.8744
342 3HM 0.8742
343 329 0.8742
344 I4B 0.8742
345 JBE 0.8738
346 SYG 0.8738
347 7WG 0.8737
348 286 0.8737
349 5QY 0.8736
350 FLC 0.8736
351 FDK 0.8736
352 1GN 0.8735
353 INS 0.8735
354 LGC 0.8735
355 TZE 0.8730
356 HFA 0.8730
357 PHE 0.8725
358 2DR 0.8722
359 4P0 0.8721
360 G2H 0.8719
361 263 0.8718
362 LRH 0.8716
363 IMR 0.8716
364 IPM 0.8716
365 ARW 0.8715
366 RUU 0.8714
367 HY1 0.8712
368 CYX 0.8711
369 EVA 0.8711
370 REL 0.8710
371 GBD 0.8709
372 LNR 0.8708
373 XXP 0.8708
374 GIV 0.8707
375 XYH 0.8707
376 XUL 0.8707
377 HZP 0.8706
378 OEM 0.8703
379 XM0 0.8703
380 IT2 0.8703
381 GLN 0.8700
382 4PW 0.8699
383 PA1 0.8699
384 42J 0.8694
385 1U6 0.8693
386 449 0.8692
387 TEO 0.8688
388 LNO 0.8688
389 AI2 0.8688
390 X1P 0.8687
391 271 0.8683
392 MXN 0.8680
393 FCB 0.8678
394 NDH 0.8675
395 CTL 0.8675
396 1AL 0.8671
397 AZA 0.8668
398 N8P 0.8665
399 L3Q 0.8664
400 PRO 0.8663
401 SLC 0.8662
402 GRO 0.8662
403 7MU 0.8662
404 3ID 0.8659
405 2AS 0.8656
406 K7M 0.8655
407 JBK 0.8655
408 GLF 0.8654
409 CIP 0.8654
410 RSF 0.8654
411 BRT 0.8653
412 SR1 0.8653
413 34D 0.8649
414 HA7 0.8647
415 PBA 0.8647
416 MO8 0.8645
417 ALL 0.8644
418 TSS 0.8643
419 94B 0.8643
420 EDG 0.8642
421 TNX 0.8642
422 XYL 0.8641
423 RB5 0.8641
424 WOO 0.8640
425 OA3 0.8638
426 ZWZ 0.8638
427 X6X 0.8635
428 0V5 0.8635
429 GYP 0.8631
430 F81 0.8628
431 XYS 0.8624
432 HPS 0.8622
433 RM4 0.8621
434 GCV 0.8619
435 G6D 0.8617
436 DMD 0.8616
437 JFJ 0.8613
438 IGA 0.8613
439 ICF 0.8613
440 2C2 0.8609
441 OTR 0.8608
442 GLL 0.8608
443 PEA 0.8608
444 PEL 0.8606
445 FUC 0.8603
446 MFB 0.8601
447 SOR 0.8600
448 EV0 0.8598
449 GOO 0.8596
450 DFU 0.8595
451 6AP 0.8594
452 DAS 0.8591
453 MMA 0.8589
454 AH8 0.8588
455 23A 0.8578
456 AS3 0.8577
457 0MK 0.8576
458 I1N 0.8572
459 Q24 0.8572
460 34V 0.8569
461 THE 0.8569
462 NVU 0.8567
463 4HM 0.8566
464 15N 0.8564
465 SPA 0.8561
466 IOS 0.8560
467 EA1 0.8557
468 G3E 0.8553
469 9RH 0.8551
470 NK2 0.8550
471 PXM 0.8550
472 FUF 0.8550
473 4VY 0.8549
474 9RW 0.8549
475 JTH 0.8542
476 3C4 0.8542
477 MSN 0.8528
478 FPI 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZCW; Ligand: 4NG; 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: 4zcw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZCW; Ligand: 4NG; 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: 4zcw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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