Receptor
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGN A:538;
 Valid;
 none;
 Ki = 50 mM
146.144 C5 H10 N2 O3 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2DWU - DGL C5 H9 N O4 C(CC(=O)O)....
4 2JFO - DGL C5 H9 N O4 C(CC(=O)O)....
5 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
6 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
7 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
8 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
9 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
10 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
11 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
12 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
13 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
14 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
15 2JFX - DGL C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DGN; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 DGN 1 1
2 GLN 1 1
3 GLU 0.62963 0.821429
4 GGL 0.62963 0.821429
5 DGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 DAB 0.518519 0.65625
9 HSE 0.518519 0.6875
10 MEQ 0.515152 0.870968
11 NVA 0.5 0.666667
12 HCS 0.5 0.645161
13 API 0.5 0.793103
14 ASN 0.481481 0.833333
15 11C 0.46875 0.793103
16 UN1 0.46875 0.793103
17 ABA 0.461538 0.62069
18 DBB 0.461538 0.62069
19 ORN 0.451613 0.677419
20 C2N 0.444444 0.6
21 NPI 0.441176 0.766667
22 NLE 0.4375 0.625
23 DAS 0.428571 0.7
24 ASP 0.428571 0.7
25 26P 0.428571 0.71875
26 3GC 0.425 0.794118
27 DLY 0.424242 0.65625
28 ZGL 0.419355 0.964286
29 LYS 0.411765 0.636364
30 DHH 0.411765 0.709677
31 BGT 0.405405 0.685714
32 2NP 0.405405 0.611111
33 KSN 0.404762 0.870968
34 9YT 0.4 0.742857
35 ONH 0.4 0.605263
36 AS2 0.4 0.75
37 3O3 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: DGN; Similar ligands found: 681
No: Ligand Similarity coefficient
1 AKG 0.9998
2 OGA 0.9943
3 2HG 0.9911
4 2IT 0.9760
5 GUA 0.9646
6 MLT 0.9638
7 URQ 0.9611
8 S2G 0.9608
9 OKG 0.9594
10 TLA 0.9581
11 PAC 0.9533
12 9ON 0.9531
13 3PG 0.9528
14 RUJ 0.9492
15 0L1 0.9484
16 3LR 0.9478
17 OEG 0.9476
18 URO 0.9473
19 HIS 0.9472
20 8GL 0.9471
21 2FT 0.9470
22 DZA 0.9466
23 PEP 0.9437
24 0VT 0.9431
25 MZT 0.9424
26 PHU 0.9412
27 SRT 0.9409
28 TCA 0.9405
29 DAL DAL 0.9402
30 KMT 0.9401
31 HG3 0.9394
32 IZC 0.9376
33 LMR 0.9376
34 SIN 0.9373
35 URS 0.9371
36 GJZ 0.9371
37 COI 0.9369
38 GLY GLY 0.9369
39 I4B 0.9365
40 QY9 0.9365
41 R2P 0.9363
42 173 0.9363
43 ALA ALA 0.9361
44 URP 0.9356
45 OAA 0.9355
46 8OZ 0.9350
47 CRN 0.9349
48 O45 0.9343
49 TYL 0.9342
50 MED 0.9339
51 HHI 0.9338
52 BNF 0.9336
53 49F 0.9315
54 7C3 0.9314
55 3HG 0.9310
56 3YP 0.9309
57 SPV 0.9304
58 FK8 0.9302
59 TZL 0.9299
60 DIR 0.9297
61 PIM 0.9295
62 SEP 0.9294
63 N6C 0.9293
64 4HP 0.9293
65 HCI 0.9290
66 0V5 0.9289
67 RMN 0.9285
68 DYT 0.9282
69 PO6 0.9281
70 TEO 0.9281
71 HBD 0.9279
72 MET 0.9279
73 PRA 0.9279
74 9X6 0.9274
75 92K 0.9272
76 MUC 0.9272
77 B40 0.9271
78 268 0.9269
79 TIH 0.9269
80 AG2 0.9267
81 1SA 0.9266
82 RAT 0.9266
83 GZ3 0.9266
84 N4B 0.9265
85 PGA 0.9265
86 7OD 0.9264
87 PZI 0.9259
88 DAV 0.9258
89 PMF 0.9257
90 GPJ 0.9255
91 RNS 0.9251
92 M45 0.9251
93 PG3 0.9251
94 SHV 0.9248
95 3SL 0.9248
96 HY1 0.9247
97 4LR 0.9246
98 GRO 0.9245
99 GPF 0.9243
100 AL0 0.9243
101 HTX 0.9241
102 IXW 0.9241
103 CHH 0.9239
104 5XB 0.9238
105 SD4 0.9238
106 BHU 0.9238
107 I1E 0.9237
108 SMN 0.9233
109 IP8 0.9233
110 PHB 0.9231
111 DHI 0.9230
112 MHN 0.9227
113 TAR 0.9224
114 PPR 0.9223
115 ACA 0.9223
116 SYM 0.9221
117 6JN 0.9218
118 NPO 0.9215
119 M4T 0.9213
120 9J3 0.9213
121 HPV 0.9210
122 3S5 0.9209
123 98J 0.9208
124 XIZ 0.9207
125 CXP 0.9207
126 AEG 0.9207
127 6NA 0.9203
128 PAB 0.9199
129 FAN 0.9194
130 CCE 0.9194
131 TSU 0.9191
132 INO 0.9191
133 KMH 0.9190
134 K6V 0.9189
135 SME 0.9189
136 CFI 0.9184
137 OK7 0.9182
138 X1S 0.9181
139 4WL 0.9181
140 IOM 0.9180
141 PEQ 0.9179
142 7N0 0.9179
143 HPN 0.9178
144 DE5 0.9176
145 PBZ 0.9176
146 B85 0.9174
147 6TZ 0.9174
148 OSE 0.9171
149 APG 0.9171
150 258 0.9167
151 PIY 0.9166
152 UGC 0.9165
153 TZE 0.9163
154 2HO 0.9162
155 G3H 0.9162
156 8EW 0.9162
157 4MV 0.9162
158 LUQ 0.9161
159 1GP 0.9159
160 LEU 0.9158
161 FOC 0.9153
162 MSR 0.9152
163 ISZ 0.9150
164 PPY 0.9148
165 AC6 0.9147
166 CXF 0.9146
167 2CO 0.9145
168 GLY ALA 0.9142
169 G3P 0.9142
170 MSL 0.9141
171 MEV 0.9140
172 CCU 0.9140
173 9RW 0.9139
174 2PG 0.9137
175 AHN 0.9136
176 NIZ 0.9136
177 SAN 0.9135
178 7UC 0.9135
179 NM2 0.9135
180 HSO 0.9135
181 AFS 0.9134
182 OOG 0.9133
183 HL5 0.9131
184 3C4 0.9131
185 FUM 0.9130
186 CHB 0.9130
187 K6H 0.9129
188 13P 0.9128
189 R20 0.9128
190 1Y6 0.9125
191 VKC 0.9124
192 J0Z 0.9123
193 CPZ 0.9120
194 TYE 0.9119
195 BHO 0.9118
196 SYC 0.9117
197 DHB 0.9116
198 RNT 0.9115
199 152 0.9114
200 GVM 0.9114
201 RBJ 0.9112
202 HPS 0.9111
203 NCT 0.9108
204 ACH 0.9107
205 XLS 0.9106
206 HZP 0.9106
207 3PP 0.9105
208 CEE 0.9103
209 FCR 0.9102
210 A5E 0.9101
211 Q9Z 0.9101
212 NM3 0.9100
213 UYA 0.9100
214 2ZM 0.9098
215 E4P 0.9098
216 PGH 0.9098
217 SHF 0.9097
218 FP1 0.9097
219 LT1 0.9095
220 PH3 0.9093
221 P9P 0.9092
222 SPA 0.9092
223 97T 0.9092
224 271 0.9090
225 0HN 0.9089
226 XYL 0.9089
227 OTR 0.9089
228 PEA 0.9089
229 1BN 0.9088
230 4MA 0.9087
231 3NY 0.9086
232 FEH 0.9082
233 41K 0.9081
234 2F6 0.9080
235 7BC 0.9080
236 TZM 0.9079
237 P72 0.9078
238 MHO 0.9076
239 PEL 0.9076
240 AAS 0.9076
241 J9N 0.9074
242 CCD 0.9074
243 QMP 0.9074
244 TPA 0.9073
245 4ZA 0.9072
246 7WG 0.9071
247 3HP 0.9069
248 AT3 0.9068
249 JAW 0.9068
250 650 0.9067
251 ICF 0.9065
252 BEZ 0.9065
253 EOU 0.9064
254 HX4 0.9063
255 1F1 0.9063
256 DQY 0.9061
257 LNO 0.9061
258 HSM 0.9061
259 3QM 0.9060
260 X1R 0.9059
261 HFA 0.9059
262 LNR 0.9056
263 XUL 0.9055
264 KDG 0.9055
265 KTA 0.9053
266 XBT 0.9052
267 2AL 0.9052
268 SHI 0.9050
269 6NI 0.9049
270 A29 0.9048
271 HDH 0.9048
272 AMH 0.9048
273 AOT 0.9047
274 6FZ 0.9046
275 RTK 0.9045
276 SHO 0.9044
277 HDA 0.9044
278 4P5 0.9043
279 DHY 0.9043
280 4LW 0.9043
281 HQJ 0.9043
282 B3U 0.9042
283 ESX 0.9042
284 AMS 0.9042
285 52C 0.9041
286 7A8 0.9040
287 LYN 0.9039
288 BEN 0.9038
289 MD0 0.9038
290 GVG 0.9035
291 4NC 0.9035
292 8SZ 0.9032
293 X0V 0.9032
294 E5X 0.9030
295 HC4 0.9029
296 4LV 0.9028
297 S2P 0.9024
298 BNL 0.9023
299 FBJ 0.9022
300 K34 0.9019
301 51F 0.9019
302 F9P 0.9018
303 SNU 0.9018
304 ESP 0.9017
305 HF2 0.9017
306 2RH 0.9015
307 XRG 0.9015
308 5XA 0.9012
309 BZ2 0.9010
310 JZ7 0.9010
311 RSO 0.9008
312 BNS 0.9008
313 Q03 0.9007
314 RBL 0.9007
315 5NI 0.9007
316 NFA 0.9007
317 DYA 0.9006
318 EKZ 0.9006
319 ZBT 0.9005
320 BHH 0.9002
321 93K 0.9001
322 ICB 0.9000
323 HL4 0.8999
324 JDN 0.8997
325 PAH 0.8996
326 GP9 0.8996
327 9X7 0.8995
328 DPN 0.8994
329 PSE 0.8994
330 FBS 0.8994
331 GCO 0.8993
332 MYJ 0.8992
333 069 0.8989
334 4SX 0.8989
335 PHE 0.8988
336 LTL 0.8988
337 SW7 0.8988
338 JLZ 0.8987
339 PBC 0.8987
340 717 0.8986
341 QDK 0.8985
342 PBA 0.8983
343 0OC 0.8982
344 MXN 0.8981
345 TZF 0.8980
346 MLE 0.8980
347 FQI 0.8979
348 FBM 0.8978
349 M44 0.8978
350 2EH 0.8974
351 9TW 0.8973
352 4J8 0.8973
353 DI6 0.8973
354 MNN 0.8972
355 HYA 0.8970
356 23J 0.8969
357 YRL 0.8968
358 0HO 0.8967
359 J9T 0.8966
360 A3M 0.8966
361 BAM 0.8966
362 4FH 0.8965
363 36Y 0.8965
364 8WO 0.8963
365 HIC 0.8962
366 RUY 0.8962
367 263 0.8961
368 PG0 0.8960
369 261 0.8959
370 TIU 0.8959
371 2BX 0.8958
372 6NT 0.8958
373 L5V 0.8956
374 MAH 0.8956
375 1L5 0.8956
376 3OM 0.8956
377 NYL 0.8954
378 PC 0.8953
379 HX2 0.8952
380 1DJ 0.8951
381 IWT 0.8951
382 129 0.8950
383 YZM 0.8949
384 PDC 0.8948
385 HIO 0.8947
386 5WZ 0.8944
387 SAF 0.8944
388 2D8 0.8944
389 JF6 0.8944
390 NMH 0.8944
391 4TB 0.8942
392 FBW 0.8938
393 MPJ 0.8936
394 MSE 0.8935
395 1LN 0.8933
396 XCZ 0.8932
397 C1M 0.8931
398 HHH 0.8930
399 3HB 0.8929
400 J9Q 0.8928
401 SDD 0.8928
402 4FA 0.8927
403 I38 0.8926
404 NCA 0.8926
405 LLH 0.8925
406 1SH 0.8924
407 AHB 0.8924
408 GWM 0.8923
409 LDP 0.8923
410 SSB 0.8921
411 DHM 0.8921
412 9SE 0.8920
413 8U3 0.8920
414 IFP 0.8918
415 7VP 0.8916
416 ASC 0.8916
417 ANN 0.8915
418 AEF 0.8912
419 DXG 0.8910
420 OVV 0.8909
421 PNZ 0.8908
422 Q02 0.8908
423 N9J 0.8908
424 3OL 0.8908
425 264 0.8900
426 MES 0.8898
427 HA5 0.8895
428 R67 0.8895
429 C5A 0.8893
430 A9P 0.8892
431 XDK 0.8890
432 M6W 0.8889
433 K7M 0.8889
434 GAB 0.8888
435 ITN 0.8887
436 FOM 0.8886
437 S8V 0.8886
438 ROR 0.8885
439 MPV 0.8885
440 0BP 0.8882
441 SOR 0.8882
442 LFC 0.8880
443 1KA 0.8880
444 2HC 0.8880
445 GZ2 0.8880
446 KOJ 0.8879
447 TAG 0.8876
448 4NM 0.8876
449 DEW 0.8874
450 QUS 0.8873
451 XYH 0.8871
452 XX2 0.8871
453 P81 0.8869
454 MR1 0.8869
455 SR1 0.8869
456 P80 0.8868
457 1X4 0.8867
458 3AB 0.8867
459 HE2 0.8865
460 PPT 0.8864
461 16D 0.8863
462 LY0 0.8862
463 NLP 0.8860
464 AOS 0.8860
465 4JT 0.8860
466 DII 0.8858
467 OVM 0.8857
468 9YL 0.8856
469 4VP 0.8855
470 MAJ 0.8855
471 ALE 0.8855
472 54D 0.8854
473 LPK 0.8853
474 P7Y 0.8850
475 5HY 0.8847
476 RLG 0.8847
477 PKU 0.8847
478 1WC 0.8844
479 RB5 0.8844
480 HNH 0.8842
481 AMQ 0.8842
482 GLR 0.8841
483 NMG 0.8840
484 3AL 0.8837
485 42J 0.8836
486 FA0 0.8834
487 L99 0.8832
488 1P3 0.8830
489 826 0.8829
490 40E 0.8828
491 OEM 0.8828
492 1Z6 0.8827
493 ABI 0.8827
494 ENV 0.8825
495 SKJ 0.8824
496 51R 0.8823
497 ONR 0.8822
498 69O 0.8821
499 14J 0.8819
500 H95 0.8818
501 61M 0.8816
502 3A9 0.8816
503 5NU 0.8815
504 1DU 0.8815
505 RB0 0.8814
506 4V2 0.8814
507 TYR 0.8814
508 SHA 0.8812
509 1A7 0.8810
510 JRB 0.8807
511 P58 0.8807
512 1CO 0.8805
513 BZ3 0.8805
514 53C 0.8804
515 AX3 0.8802
516 PSJ 0.8801
517 SOL 0.8798
518 CYX 0.8798
519 YPN 0.8797
520 Q06 0.8797
521 46P 0.8797
522 5FX 0.8797
523 CFA 0.8797
524 3BU 0.8796
525 PD2 0.8795
526 5XC 0.8795
527 NNO 0.8794
528 7MU 0.8794
529 KTJ 0.8792
530 THE 0.8792
531 OCT 0.8791
532 R9M 0.8790
533 2HU 0.8789
534 4PN 0.8786
535 PBN 0.8785
536 GLO 0.8784
537 TT4 0.8782
538 CUW 0.8780
539 FHB 0.8779
540 1XA 0.8779
541 NXA 0.8778
542 9RH 0.8777
543 IVL 0.8777
544 HPP 0.8777
545 CXH 0.8774
546 NSB 0.8773
547 JB8 0.8772
548 F4E 0.8771
549 LVD 0.8771
550 92G 0.8770
551 EDR 0.8768
552 HNK 0.8768
553 JFJ 0.8768
554 45L 0.8764
555 CH9 0.8764
556 DXP 0.8761
557 269 0.8760
558 9GB 0.8760
559 BPN 0.8760
560 4M0 0.8755
561 2BG 0.8755
562 HNL 0.8755
563 M3P 0.8755
564 O8Y 0.8755
565 IAC 0.8753
566 F9Y 0.8752
567 PRY 0.8752
568 X48 0.8749
569 BSX 0.8748
570 DAR 0.8746
571 0F9 0.8745
572 3BZ 0.8744
573 FHC 0.8743
574 CS2 0.8739
575 RP3 0.8738
576 BPW 0.8737
577 HBU 0.8737
578 REL 0.8735
579 OW4 0.8735
580 ARG 0.8735
581 4A3 0.8734
582 EHM 0.8734
583 L14 0.8734
584 BHL 0.8732
585 2LP 0.8732
586 3HM 0.8731
587 MPH 0.8731
588 KVP 0.8730
589 HJH 0.8730
590 OMD 0.8730
591 7O4 0.8728
592 CSS 0.8728
593 MTL 0.8724
594 6KT 0.8723
595 JZ4 0.8722
596 PRZ 0.8722
597 1M2 0.8721
598 CLT 0.8720
599 3MB 0.8719
600 EYV 0.8718
601 YIE 0.8714
602 40F 0.8713
603 4SD 0.8712
604 3QO 0.8711
605 NTN 0.8711
606 M5E 0.8710
607 DPF 0.8710
608 ENO 0.8707
609 BP7 0.8706
610 OCA 0.8705
611 TPO 0.8705
612 4VY 0.8701
613 K2T 0.8699
614 NNH 0.8695
615 5OB 0.8692
616 463 0.8691
617 N2Z 0.8691
618 0A9 0.8690
619 P22 0.8689
620 GZL 0.8689
621 BRH 0.8687
622 AVI 0.8682
623 FUD 0.8681
624 3MV 0.8681
625 MNP 0.8681
626 4JQ 0.8678
627 AAN 0.8677
628 KVV 0.8673
629 J6W 0.8670
630 DER 0.8668
631 LEA 0.8665
632 OW7 0.8663
633 TGX 0.8661
634 AHC 0.8658
635 M74 0.8656
636 AC0 0.8655
637 VAH 0.8653
638 SSN 0.8653
639 DHR 0.8649
640 AZM 0.8649
641 H42 0.8649
642 FF3 0.8649
643 8GC 0.8648
644 0JD 0.8646
645 56D 0.8644
646 DEZ 0.8643
647 3NT 0.8640
648 S24 0.8639
649 ABU 0.8638
650 SNO 0.8634
651 ISA 0.8633
652 LX1 0.8631
653 VXX 0.8631
654 ODO 0.8627
655 I3E 0.8624
656 WCE 0.8621
657 36E 0.8621
658 TSR 0.8620
659 6HO 0.8619
660 ABV 0.8615
661 CLU 0.8611
662 GGB 0.8609
663 DTY 0.8608
664 SN4 0.8608
665 E79 0.8605
666 CTV 0.8585
667 BCU 0.8575
668 TB8 0.8572
669 8G0 0.8571
670 PCS 0.8569
671 F06 0.8568
672 KPC 0.8568
673 94W 0.8567
674 XDE 0.8560
675 7Q1 0.8524
676 YOF 0.8522
677 L13 0.8521
678 6ZX 0.8519
679 505 0.8513
680 DNF 0.8510
681 GTK 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B74; Ligand: DGN; 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: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B74; Ligand: DGN; 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: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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