Receptor
PDB id Resolution Class Description Source Keywords
4WVC 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GH63 MANNOSYLGLYCERATE HYDROLASE FROM T THERMOPHILUS HB8 IN COMPLEX WITH TRIS AND D-GLYCERATE THERMUS THERMOPHILUS HB8 HYDROLASE GH63 (ALPHA/ALPHA)6-BARREL
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE-BINDING MODE OF GH6 MANNOSYLGLYCERATE HYDROLASE FROM THERMUS THERMOPHIL J.STRUCT.BIOL. V. 190 21 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:500;
B:500;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
DGY A:502;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
106.077 C3 H6 O4 C([C@...
TRS B:501;
A:501;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WVB 1.77 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GH63 MANNOSYLGLYCERATE HYDROLASE FROM T THERMOPHILUS HB8 IN COMPLEX WITH GLUCOSE THERMUS THERMOPHILUS HB8 HYDROLASE GH63 (ALPHA/ALPHA)6-BARREL
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE-BINDING MODE OF GH6 MANNOSYLGLYCERATE HYDROLASE FROM THERMUS THERMOPHIL J.STRUCT.BIOL. V. 190 21 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4WVC - DGY C3 H6 O4 C([C@H](C(....
2 4WVB - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4WVC - DGY C3 H6 O4 C([C@H](C(....
2 4WVB - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4WVC - DGY C3 H6 O4 C([C@H](C(....
2 4WVB - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DGY; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 DGY 1 1
2 DE2 0.55 0.73913
3 LER 0.52381 0.833333
4 LMR 0.52381 0.818182
5 MLT 0.52381 0.818182
6 2RH 0.5 0.6
7 RSH 0.5 0.913043
8 HUI 0.47619 0.652174
9 HIU 0.47619 0.652174
10 SER 0.47619 0.607143
11 DSN 0.47619 0.607143
12 S2G 0.44 0.666667
13 2HG 0.44 0.666667
14 3LR 0.407407 0.782609
15 1N5 0.4 0.807692
Similar Ligands (3D)
Ligand no: 1; Ligand: DGY; Similar ligands found: 666
No: Ligand Similarity coefficient
1 DXX 1.0000
2 3PY 1.0000
3 2KT 1.0000
4 KG7 1.0000
5 A3B 1.0000
6 DBB 1.0000
7 2RA 1.0000
8 03W 0.9971
9 SMB 0.9920
10 HGY 0.9904
11 CYS 0.9891
12 LAC 0.9885
13 39J 0.9873
14 C2N 0.9869
15 DCY 0.9841
16 DAL 0.9826
17 DTI 0.9793
18 THR 0.9782
19 PYR 0.9781
20 1AC 0.9762
21 OXM 0.9749
22 OXL 0.9740
23 BUO 0.9736
24 ABA 0.9726
25 IPH 0.9723
26 HRZ 0.9721
27 3AP 0.9716
28 CEJ 0.9712
29 9PO 0.9705
30 MBN 0.9703
31 2AP 0.9699
32 HVK 0.9697
33 4AP 0.9687
34 PYM 0.9682
35 WOT 0.9682
36 LGA 0.9676
37 OXD 0.9672
38 KSW 0.9670
39 2OP 0.9662
40 MB3 0.9655
41 ALQ 0.9648
42 ALA 0.9647
43 VAL 0.9646
44 ITU 0.9640
45 SSN 0.9632
46 TAY 0.9632
47 NVI 0.9625
48 280 0.9625
49 TMT 0.9614
50 BAL 0.9610
51 24T 0.9609
52 GXE 0.9605
53 8CL 0.9601
54 MMZ 0.9586
55 5Y9 0.9582
56 A2Q 0.9579
57 MLI 0.9577
58 BUB 0.9563
59 HBR 0.9560
60 2IM 0.9558
61 AMT 0.9549
62 9X7 0.9544
63 HYN 0.9542
64 BUA 0.9539
65 4XX 0.9538
66 HBS 0.9535
67 23W 0.9533
68 3OH 0.9532
69 DMG 0.9531
70 HSL 0.9529
71 DMI 0.9528
72 GXV 0.9526
73 PPF 0.9524
74 CAQ 0.9520
75 MAK 0.9519
76 3TR 0.9519
77 HHN 0.9518
78 GOL 0.9517
79 NIS 0.9515
80 4AX 0.9514
81 TMZ 0.9510
82 MLA 0.9508
83 25T 0.9507
84 TTO 0.9507
85 MZ0 0.9505
86 93B 0.9504
87 BAQ 0.9501
88 192 0.9496
89 AKB 0.9496
90 XIX 0.9487
91 L60 0.9486
92 CYH 0.9481
93 7EX 0.9481
94 CXL 0.9477
95 MRY 0.9477
96 93Q 0.9475
97 AOA 0.9473
98 3MT 0.9471
99 BVC 0.9471
100 DAB 0.9470
101 OXE 0.9469
102 BVG 0.9464
103 40O 0.9464
104 4MZ 0.9462
105 ATQ 0.9459
106 ALO 0.9455
107 MLM 0.9455
108 HOW 0.9454
109 C5J 0.9453
110 KIV 0.9450
111 JZ6 0.9450
112 1MZ 0.9450
113 2MZ 0.9448
114 FPI 0.9446
115 SAR 0.9444
116 9YL 0.9444
117 MR3 0.9443
118 SYN 0.9443
119 URA 0.9443
120 HBX 0.9443
121 BMD 0.9440
122 BAE 0.9440
123 PRI 0.9436
124 2HA 0.9435
125 5KX 0.9434
126 HAI 0.9432
127 3GR 0.9431
128 JZ0 0.9430
129 938 0.9429
130 282 0.9426
131 1DH 0.9426
132 PIH 0.9422
133 E60 0.9421
134 BU4 0.9419
135 AMC 0.9418
136 L89 0.9414
137 2AI 0.9413
138 CYT 0.9412
139 YAN 0.9411
140 HTS 0.9409
141 26D 0.9406
142 CRS 0.9400
143 3ZQ 0.9400
144 TF4 0.9398
145 HGW 0.9398
146 B20 0.9398
147 6SP 0.9397
148 RCO 0.9396
149 76X 0.9396
150 PRO 0.9396
151 MZY 0.9394
152 2PC 0.9392
153 BEW 0.9391
154 ABN 0.9386
155 TFB 0.9386
156 GBL 0.9385
157 V1L 0.9385
158 HSE 0.9385
159 BUQ 0.9384
160 MEU 0.9382
161 ES3 0.9381
162 5MP 0.9378
163 CIG 0.9377
164 BVF 0.9374
165 LG3 0.9373
166 2CH 0.9371
167 DTL 0.9370
168 1CB 0.9369
169 BYZ 0.9367
170 278 0.9363
171 3CH 0.9361
172 DUC 0.9359
173 BNZ 0.9358
174 J1Z 0.9356
175 DA1 0.9356
176 HVQ 0.9356
177 DCD 0.9356
178 3FA 0.9355
179 PHZ 0.9353
180 92Z 0.9351
181 MBD 0.9350
182 FFP 0.9348
183 25R 0.9348
184 PLQ 0.9347
185 HQE 0.9347
186 HPY 0.9345
187 GMN 0.9345
188 PYG 0.9345
189 8GF 0.9345
190 4H2 0.9344
191 1AN 0.9344
192 8LG 0.9344
193 0PY 0.9344
194 PRS 0.9343
195 LEA 0.9343
196 LG4 0.9343
197 3MC 0.9342
198 FLM 0.9340
199 DPR 0.9340
200 PUT 0.9338
201 HV2 0.9336
202 BXO 0.9335
203 PCR 0.9335
204 PXY 0.9332
205 LG5 0.9330
206 D2P 0.9328
207 NVA 0.9326
208 2C9 0.9326
209 P1R 0.9322
210 DTU 0.9322
211 FW5 0.9321
212 MTG 0.9321
213 FPN 0.9321
214 HGQ 0.9319
215 NAK 0.9318
216 2AF 0.9317
217 1MR 0.9317
218 CHT 0.9317
219 P2D 0.9316
220 IQ0 0.9315
221 3BB 0.9313
222 PYZ 0.9311
223 HCS 0.9310
224 FP2 0.9310
225 H3M 0.9310
226 MMU 0.9308
227 2MY 0.9304
228 URF 0.9303
229 1SP 0.9302
230 AAE 0.9301
231 MAE 0.9299
232 9CL 0.9296
233 TP5 0.9296
234 SMV 0.9296
235 ASP 0.9292
236 69O 0.9292
237 B3R 0.9290
238 IDH 0.9288
239 ICC 0.9286
240 HEW 0.9286
241 FJO 0.9284
242 265 0.9284
243 M3T 0.9284
244 PYF 0.9282
245 IHG 0.9282
246 3HR 0.9280
247 GOA 0.9279
248 1DU 0.9278
249 2CM 0.9277
250 ICP 0.9270
251 ABU 0.9269
252 IVA 0.9268
253 1MC 0.9267
254 IMR 0.9265
255 ICN 0.9264
256 4JU 0.9264
257 4JN 0.9261
258 2EZ 0.9260
259 SLP 0.9259
260 ETF 0.9259
261 TDR 0.9256
262 JBN 0.9255
263 WBU 0.9255
264 3CE 0.9255
265 BTL 0.9254
266 PY7 0.9253
267 4CH 0.9253
268 285 0.9252
269 ECE 0.9251
270 9TY 0.9249
271 XPO 0.9248
272 R8A 0.9248
273 BML 0.9244
274 HDA 0.9244
275 3ZS 0.9241
276 4HO 0.9240
277 XYD 0.9239
278 6X8 0.9239
279 XAP 0.9239
280 SIN 0.9238
281 NBE 0.9236
282 4DX 0.9235
283 CSS 0.9233
284 2AC 0.9230
285 6MH 0.9229
286 JZ3 0.9228
287 PYC 0.9223
288 FOA 0.9223
289 4HA 0.9223
290 3HL 0.9221
291 A1U 0.9219
292 284 0.9218
293 R1X 0.9218
294 R2B 0.9218
295 2MH 0.9217
296 C21 0.9216
297 3MH 0.9213
298 ODV 0.9206
299 4HS 0.9205
300 MCT 0.9204
301 PYD 0.9201
302 286 0.9198
303 MWM 0.9196
304 4ZE 0.9193
305 BRP 0.9193
306 HHQ 0.9192
307 TZC 0.9191
308 PYJ 0.9190
309 DUB 0.9184
310 5AC 0.9183
311 34A 0.9183
312 1AB 0.9182
313 2MP 0.9180
314 APY 0.9178
315 SGL 0.9177
316 XBZ 0.9177
317 5MH 0.9177
318 FUM 0.9177
319 275 0.9174
320 RSF 0.9171
321 NK 0.9171
322 CP 0.9169
323 FAH 0.9167
324 TH0 0.9166
325 OXQ 0.9166
326 GAG 0.9165
327 TAR 0.9163
328 EDG 0.9162
329 GLY 0.9162
330 2YU 0.9161
331 MTD 0.9161
332 JZ2 0.9160
333 TM7 0.9158
334 HT4 0.9154
335 5UC 0.9153
336 F3V 0.9152
337 PPI 0.9151
338 HLT 0.9150
339 43M 0.9148
340 THE 0.9146
341 NMG 0.9145
342 4JO 0.9144
343 B24 0.9144
344 FLA 0.9143
345 4CL 0.9142
346 BR9 0.9141
347 HAE 0.9141
348 4JJ 0.9140
349 273 0.9140
350 OHG 0.9139
351 0R0 0.9138
352 WTZ 0.9137
353 TSZ 0.9137
354 CNH 0.9136
355 MSF 0.9136
356 HY3 0.9135
357 QFH 0.9133
358 23B 0.9125
359 2HE 0.9122
360 NEQ 0.9118
361 GBD 0.9117
362 HZP 0.9116
363 27Y 0.9114
364 5JC 0.9114
365 61G 0.9113
366 WDL 0.9109
367 IOL 0.9106
368 AX2 0.9101
369 FPY 0.9101
370 F50 0.9100
371 AC5 0.9098
372 60P 0.9094
373 MWJ 0.9094
374 GLV 0.9094
375 RP7 0.9091
376 IOM 0.9088
377 HBA 0.9087
378 2ZX 0.9082
379 ETM 0.9081
380 TAN 0.9080
381 6UA 0.9077
382 TLD 0.9074
383 13X 0.9070
384 BP9 0.9070
385 GVH 0.9069
386 HSM 0.9068
387 94N 0.9066
388 NIE 0.9063
389 ASN 0.9062
390 OAA 0.9061
391 IPU 0.9059
392 PAE 0.9057
393 BEN 0.9057
394 LDU 0.9055
395 PCA 0.9054
396 FMS 0.9054
397 JZ1 0.9053
398 ETX 0.9052
399 9A4 0.9048
400 AKR 0.9046
401 VAH 0.9040
402 Y8I 0.9039
403 3SS 0.9039
404 IUR 0.9037
405 ITN 0.9036
406 IND 0.9034
407 CMS 0.9032
408 3AY 0.9031
409 CRN 0.9031
410 AGU 0.9030
411 EGD 0.9029
412 UYA 0.9027
413 0R1 0.9026
414 JYD 0.9024
415 GG6 0.9023
416 XYS 0.9019
417 HSW 0.9019
418 IDM 0.9018
419 DEN 0.9016
420 DTT 0.9014
421 R3W 0.9014
422 BAM 0.9011
423 POA 0.9011
424 1XX 0.9009
425 BZI 0.9005
426 4JP 0.9004
427 QOS 0.9003
428 HVB 0.9002
429 TB0 0.8999
430 TAU 0.8998
431 NHY 0.8998
432 NXA 0.8996
433 JAB 0.8996
434 ILE 0.8996
435 5ZE 0.8995
436 LZ1 0.8994
437 DCL 0.8993
438 0TR 0.8992
439 6PC 0.8992
440 PZA 0.8990
441 4MV 0.8990
442 8X3 0.8989
443 NCA 0.8988
444 NCM 0.8988
445 40E 0.8988
446 PE9 0.8988
447 DAS 0.8987
448 NIO 0.8987
449 BEZ 0.8985
450 MPI 0.8984
451 98J 0.8984
452 0CT 0.8983
453 TEO 0.8980
454 BZF 0.8979
455 XYP 0.8974
456 MGX 0.8974
457 5AN 0.8973
458 UY7 0.8970
459 4VP 0.8967
460 NBZ 0.8966
461 PXO 0.8966
462 3CL 0.8966
463 HTX 0.8963
464 2DR 0.8959
465 51F 0.8959
466 BR8 0.8954
467 AHR 0.8952
468 TZZ 0.8951
469 1PT 0.8951
470 TCV 0.8946
471 YHO 0.8946
472 CIZ 0.8942
473 NMU 0.8942
474 PGA 0.8940
475 JZ5 0.8939
476 JIF 0.8934
477 UNU 0.8934
478 T2C 0.8931
479 TM4 0.8931
480 FCN 0.8931
481 NTN 0.8926
482 ATO 0.8926
483 CRD 0.8925
484 47J 0.8923
485 MZG 0.8920
486 4SD 0.8920
487 KYD 0.8916
488 DPF 0.8916
489 ALF 0.8916
490 COM 0.8916
491 3XX 0.8913
492 SAT 0.8912
493 HX2 0.8911
494 RIB 0.8909
495 JZ9 0.8908
496 H95 0.8905
497 14J 0.8903
498 ERH 0.8902
499 1DQ 0.8901
500 QSC 0.8899
501 LXC 0.8897
502 S0H 0.8892
503 M6W 0.8891
504 MPD 0.8888
505 VSO 0.8887
506 MZW 0.8886
507 7CZ 0.8882
508 2A3 0.8879
509 RIP 0.8874
510 UGC 0.8870
511 KOJ 0.8870
512 COI 0.8868
513 DFU 0.8865
514 ADE 0.8861
515 BTE 0.8860
516 AML 0.8859
517 HPA 0.8859
518 BDR 0.8857
519 9DA 0.8855
520 TCZ 0.8852
521 FBA 0.8852
522 7HP 0.8851
523 BXA 0.8848
524 C2A 0.8847
525 2A1 0.8846
526 VGL 0.8844
527 EHM 0.8843
528 3SY 0.8842
529 CP2 0.8841
530 TZE 0.8841
531 DZZ 0.8841
532 SS2 0.8835
533 EFS 0.8834
534 FUB 0.8834
535 Z6J 0.8832
536 PM6 0.8828
537 PBC 0.8828
538 P7I 0.8827
539 VX 0.8825
540 9HX 0.8822
541 4JL 0.8821
542 9SB 0.8820
543 ARB 0.8812
544 10L 0.8812
545 O7U 0.8807
546 7VD 0.8807
547 LEU 0.8806
548 TB6 0.8801
549 SAL 0.8800
550 M58 0.8800
551 23A 0.8798
552 YCP 0.8798
553 RSO 0.8798
554 ES4 0.8797
555 RUU 0.8794
556 MED 0.8791
557 MRZ 0.8791
558 SS1 0.8789
559 URP 0.8788
560 PAF 0.8787
561 HYP 0.8784
562 7MH 0.8783
563 OXZ 0.8775
564 ZBT 0.8774
565 BP1 0.8773
566 7WA 0.8773
567 VNJ 0.8772
568 1BP 0.8770
569 T6C 0.8767
570 XBT 0.8767
571 AC0 0.8765
572 TFS 0.8765
573 ARA 0.8764
574 OPE 0.8762
575 BZX 0.8762
576 ICF 0.8761
577 F81 0.8753
578 BNS 0.8753
579 6AI 0.8748
580 PG3 0.8745
581 JKE 0.8742
582 IP0 0.8739
583 DFB 0.8735
584 4SV 0.8734
585 DMV 0.8733
586 4XR 0.8733
587 FAN 0.8730
588 8EZ 0.8728
589 3Z7 0.8728
590 DYA 0.8727
591 2CO 0.8726
592 AZF 0.8726
593 1WD 0.8725
594 DSS 0.8723
595 ES6 0.8723
596 FUF 0.8720
597 KPL 0.8719
598 ABE 0.8718
599 BE2 0.8717
600 HIO 0.8715
601 FQI 0.8712
602 3SK 0.8712
603 3U4 0.8711
604 HMH 0.8710
605 XYL 0.8710
606 5H1 0.8708
607 TLA 0.8704
608 14O 0.8703
609 260 0.8700
610 C2B 0.8697
611 KMT 0.8697
612 IT2 0.8696
613 F60 0.8695
614 2K4 0.8695
615 0MK 0.8693
616 FYU 0.8692
617 PBE 0.8690
618 IFM 0.8690
619 5MB 0.8690
620 CXF 0.8689
621 7WG 0.8687
622 HX3 0.8681
623 FUC 0.8680
624 54D 0.8679
625 L3Q 0.8678
626 PHB 0.8674
627 5MI 0.8671
628 F05 0.8670
629 ZZT 0.8665
630 PCT 0.8665
631 64K 0.8660
632 OK7 0.8658
633 OEM 0.8657
634 YTB 0.8653
635 9EW 0.8652
636 32O 0.8646
637 H8N 0.8645
638 TBP 0.8644
639 MET 0.8640
640 RBL 0.8637
641 13D 0.8634
642 6HQ 0.8633
643 FUL 0.8630
644 9A7 0.8624
645 I2M 0.8623
646 1LN 0.8622
647 NSP 0.8617
648 AGK 0.8611
649 H76 0.8607
650 24B 0.8605
651 XLS 0.8604
652 34V 0.8604
653 HY1 0.8603
654 SRT 0.8600
655 PAV 0.8598
656 HMU 0.8598
657 8H8 0.8598
658 PEL 0.8596
659 6M4 0.8595
660 PEP 0.8594
661 271 0.8591
662 ORN 0.8581
663 PEA 0.8580
664 1DV 0.8561
665 J3K 0.8558
666 261 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WVB; Ligand: GLC; 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: 4wvb.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WVB; Ligand: GLC; 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: 4wvb.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WVB; Ligand: GLC; 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: 4wvb.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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