Receptor
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3HG A:399;
Valid;
none;
submit data
148.114 C5 H8 O5 C(C(C...
MG A:401;
B:404;
C:403;
D:405;
E:402;
F:406;
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
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3HG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3HG 1 1
2 3HL 0.55 0.7
3 3HR 0.55 0.7
4 LMR 0.52381 0.761905
5 MLT 0.52381 0.761905
6 GVM 0.461538 0.615385
7 TRC 0.454545 0.7
8 JYD 0.434783 0.636364
9 ICT 0.423077 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: 3HG; Similar ligands found: 668
No: Ligand Similarity coefficient
1 TIU 0.9778
2 GUA 0.9755
3 KMH 0.9754
4 6JN 0.9663
5 152 0.9608
6 MAH 0.9590
7 GLU 0.9543
8 OGA 0.9534
9 0VT 0.9531
10 5XB 0.9506
11 OEG 0.9488
12 ASP 0.9463
13 AKG 0.9424
14 2IT 0.9416
15 GLN 0.9411
16 URP 0.9382
17 ASN 0.9362
18 HHI 0.9360
19 LEU 0.9350
20 GGL 0.9348
21 DII 0.9345
22 R9M 0.9341
23 DGL 0.9336
24 IXW 0.9325
25 URO 0.9321
26 8EW 0.9314
27 DGN 0.9310
28 AHN 0.9306
29 KTA 0.9291
30 4WL 0.9282
31 98J 0.9276
32 E5X 0.9275
33 9X6 0.9270
34 CMS 0.9268
35 MEV 0.9265
36 MUC 0.9262
37 4BZ 0.9258
38 J0Z 0.9236
39 QY9 0.9235
40 HBU 0.9227
41 PO6 0.9227
42 AG2 0.9221
43 RAT 0.9220
44 HCI 0.9220
45 PAC 0.9218
46 URQ 0.9200
47 3YP 0.9199
48 3HP 0.9197
49 4LR 0.9196
50 40E 0.9196
51 OAA 0.9194
52 TAR 0.9192
53 HIS 0.9192
54 FK8 0.9191
55 PD2 0.9188
56 4ZA 0.9187
57 7BC 0.9185
58 ORN 0.9185
59 TEO 0.9183
60 ONL 0.9181
61 S8V 0.9180
62 TCA 0.9175
63 IP8 0.9173
64 TLA 0.9172
65 3S5 0.9171
66 CCE 0.9170
67 COI 0.9167
68 7WG 0.9165
69 2HG 0.9160
70 5XA 0.9155
71 PEP 0.9152
72 TIH 0.9149
73 4NB 0.9149
74 4P5 0.9147
75 CCD 0.9145
76 LQ2 0.9144
77 2FT 0.9140
78 OOG 0.9138
79 AT3 0.9135
80 9ON 0.9132
81 K6H 0.9132
82 GLY GLY 0.9132
83 M44 0.9131
84 SME 0.9130
85 LNO 0.9129
86 ZGL 0.9128
87 HSE 0.9124
88 3PG 0.9121
89 7OD 0.9119
90 LYS 0.9118
91 6FZ 0.9116
92 HPN 0.9116
93 SIN 0.9113
94 DZA 0.9111
95 PLU 0.9110
96 SMN 0.9106
97 DHY 0.9102
98 SPA 0.9100
99 XIZ 0.9097
100 2AS 0.9094
101 S2G 0.9091
102 J9N 0.9091
103 F4E 0.9091
104 SEP 0.9091
105 AMH 0.9089
106 7C3 0.9088
107 PDC 0.9085
108 ACA 0.9084
109 PNZ 0.9082
110 J9T 0.9082
111 3SL 0.9082
112 PBA 0.9081
113 PPY 0.9079
114 650 0.9077
115 ANN 0.9077
116 RNS 0.9077
117 SNO 0.9076
118 NM3 0.9076
119 2RH 0.9075
120 173 0.9072
121 DHS 0.9070
122 LFC 0.9070
123 DHI 0.9069
124 GAB 0.9069
125 GRO 0.9069
126 6NA 0.9066
127 GZ3 0.9064
128 L14 0.9063
129 SHV 0.9062
130 OVV 0.9061
131 49F 0.9060
132 GJZ 0.9058
133 NLE 0.9058
134 RNO 0.9058
135 CHH 0.9058
136 FA0 0.9058
137 PHB 0.9057
138 069 0.9053
139 CXP 0.9051
140 PG3 0.9051
141 GOJ 0.9048
142 G3P 0.9048
143 INO 0.9048
144 4NM 0.9046
145 TYL 0.9046
146 NPO 0.9046
147 IZC 0.9045
148 DAL DAL 0.9041
149 HSO 0.9040
150 1F1 0.9039
151 3AB 0.9039
152 NM2 0.9038
153 ESX 0.9036
154 9RW 0.9036
155 UGC 0.9034
156 VKC 0.9033
157 YZM 0.9033
158 9J3 0.9033
159 ONH 0.9032
160 4HP 0.9031
161 OKG 0.9031
162 717 0.9030
163 PAB 0.9029
164 Q9Z 0.9028
165 A3M 0.9027
166 HIC 0.9027
167 SD4 0.9026
168 R9S 0.9026
169 M45 0.9026
170 MHN 0.9025
171 BNL 0.9025
172 DAV 0.9024
173 41K 0.9024
174 6NT 0.9023
175 ICB 0.9023
176 OVM 0.9020
177 3HB 0.9019
178 2AL 0.9016
179 G3H 0.9015
180 6NI 0.9013
181 5NU 0.9012
182 M4T 0.9011
183 PIM 0.9011
184 BHA 0.9010
185 O45 0.9009
186 PBZ 0.9008
187 OMD 0.9007
188 ESP 0.9006
189 PMF 0.9003
190 LUQ 0.9002
191 I4B 0.9000
192 FUM 0.9000
193 3LR 0.8999
194 PHE 0.8999
195 3OC 0.8998
196 AC6 0.8998
197 PGH 0.8998
198 4CS 0.8995
199 B3M 0.8995
200 NYL 0.8995
201 FBM 0.8994
202 SPV 0.8994
203 HBD 0.8993
204 13P 0.8993
205 UN1 0.8993
206 HX4 0.8992
207 BZ2 0.8992
208 CCU 0.8989
209 DOB 0.8988
210 PPR 0.8986
211 XUL 0.8985
212 N6C 0.8984
213 7UC 0.8983
214 OSE 0.8983
215 TPO 0.8982
216 AL0 0.8980
217 GPJ 0.8976
218 GPF 0.8976
219 PC 0.8976
220 5OB 0.8975
221 MHO 0.8974
222 SN4 0.8973
223 LNR 0.8971
224 8OZ 0.8971
225 53C 0.8970
226 3NT 0.8970
227 4SD 0.8969
228 93K 0.8969
229 16D 0.8966
230 5NI 0.8965
231 MSR 0.8964
232 4MV 0.8963
233 PHU 0.8962
234 PRO GLY 0.8961
235 BZ3 0.8960
236 268 0.8960
237 M3H 0.8960
238 3AL 0.8958
239 OW4 0.8957
240 HC4 0.8957
241 B3U 0.8956
242 MET 0.8953
243 CXF 0.8953
244 SOR 0.8952
245 4MA 0.8951
246 SNU 0.8951
247 3MB 0.8951
248 DE5 0.8950
249 KVP 0.8950
250 P72 0.8948
251 9SE 0.8948
252 PG0 0.8947
253 3C4 0.8945
254 JAW 0.8944
255 1Y6 0.8944
256 CUW 0.8942
257 AOT 0.8942
258 3BZ 0.8941
259 5XC 0.8941
260 0HN 0.8940
261 3NY 0.8939
262 DHB 0.8938
263 FAN 0.8938
264 PEQ 0.8935
265 DYA 0.8934
266 FUD 0.8934
267 SHO 0.8932
268 2ZM 0.8931
269 ISZ 0.8931
270 5HY 0.8930
271 0HO 0.8930
272 1L5 0.8930
273 C5A 0.8928
274 CFI 0.8928
275 B40 0.8928
276 FOC 0.8928
277 SSC 0.8926
278 BPN 0.8926
279 5CU 0.8925
280 6TZ 0.8925
281 ENW 0.8924
282 4M0 0.8923
283 RSO 0.8921
284 RTK 0.8920
285 SKJ 0.8920
286 JDN 0.8920
287 0OC 0.8919
288 SW7 0.8918
289 SSB 0.8918
290 AEG 0.8917
291 CCB 0.8917
292 SDD 0.8917
293 SYM 0.8916
294 4FA 0.8916
295 CS2 0.8916
296 R20 0.8914
297 4NC 0.8914
298 PIY 0.8914
299 HG3 0.8914
300 AE3 0.8914
301 DLY 0.8914
302 RBL 0.8913
303 9GB 0.8913
304 HQJ 0.8911
305 GCO 0.8911
306 HPV 0.8911
307 4TB 0.8910
308 K6V 0.8909
309 RB5 0.8908
310 259 0.8907
311 SYC 0.8906
312 X0V 0.8906
313 2HO 0.8905
314 BHO 0.8905
315 NSB 0.8905
316 LYN 0.8904
317 PRA 0.8904
318 5FX 0.8904
319 BNF 0.8903
320 S7A 0.8902
321 SOL 0.8901
322 ACH 0.8898
323 PEL 0.8895
324 2BX 0.8893
325 PZM 0.8892
326 RNT 0.8892
327 ICO 0.8891
328 LPK 0.8888
329 42J 0.8887
330 TZF 0.8886
331 HTX 0.8885
332 QDK 0.8885
333 428 0.8885
334 DIR 0.8885
335 3BU 0.8884
336 K34 0.8884
337 2HU 0.8883
338 OCT 0.8883
339 CHB 0.8882
340 FBW 0.8881
341 4LW 0.8881
342 3A9 0.8881
343 REL 0.8879
344 HPS 0.8879
345 HX2 0.8876
346 S7J 0.8876
347 9YT 0.8876
348 ABI 0.8876
349 EHM 0.8875
350 SAF 0.8875
351 MZT 0.8874
352 NIZ 0.8874
353 PCA 0.8873
354 0BP 0.8872
355 GP9 0.8870
356 URS 0.8870
357 JB8 0.8869
358 23J 0.8866
359 1X4 0.8865
360 MPV 0.8864
361 HQ9 0.8862
362 OHP 0.8861
363 MD0 0.8861
364 463 0.8860
365 Z82 0.8859
366 GLO 0.8859
367 4PN 0.8859
368 B85 0.8859
369 MES 0.8858
370 1P3 0.8858
371 M6H 0.8858
372 FIX 0.8857
373 MED 0.8856
374 N9J 0.8855
375 5LA 0.8855
376 FOM 0.8855
377 A29 0.8854
378 XYL 0.8853
379 RB0 0.8853
380 258 0.8853
381 PEA 0.8853
382 TPA 0.8853
383 UYA 0.8850
384 IWT 0.8850
385 HDH 0.8850
386 4NZ 0.8849
387 X1R 0.8847
388 0L1 0.8846
389 DHM 0.8845
390 DYT 0.8844
391 IHB 0.8844
392 DEW 0.8843
393 HL5 0.8843
394 XRG 0.8841
395 AHB 0.8841
396 J9Q 0.8840
397 2HC 0.8839
398 FLC 0.8837
399 NF3 0.8835
400 HBA 0.8835
401 HFA 0.8834
402 NFA 0.8834
403 ZBT 0.8834
404 AOS 0.8833
405 P9P 0.8831
406 TSU 0.8830
407 CPZ 0.8829
408 C1M 0.8828
409 ROR 0.8828
410 YRL 0.8828
411 RLG 0.8828
412 FBF 0.8827
413 NSD 0.8827
414 TZL 0.8826
415 M5E 0.8825
416 AMS 0.8825
417 FQI 0.8824
418 L5V 0.8822
419 F9P 0.8822
420 A5E 0.8822
421 HMS 0.8821
422 56D 0.8821
423 2CO 0.8821
424 XCZ 0.8821
425 826 0.8820
426 HDL 0.8818
427 OK7 0.8818
428 3QM 0.8816
429 263 0.8815
430 264 0.8815
431 BHH 0.8814
432 1BN 0.8813
433 HSM 0.8813
434 TSS 0.8813
435 LR5 0.8813
436 CIT 0.8812
437 E4P 0.8811
438 2BG 0.8811
439 3PO 0.8810
440 RMN 0.8809
441 XLS 0.8809
442 HHH 0.8808
443 3AE 0.8807
444 7A8 0.8805
445 MSE 0.8804
446 MR1 0.8803
447 SHF 0.8803
448 8WO 0.8801
449 KDG 0.8801
450 ODO 0.8800
451 2F6 0.8800
452 1AL 0.8800
453 AEF 0.8800
454 RUJ 0.8800
455 K7M 0.8799
456 Q03 0.8798
457 DHR 0.8798
458 IAC 0.8797
459 8G0 0.8793
460 HY1 0.8793
461 TAG 0.8793
462 NLP 0.8792
463 1CO 0.8791
464 MTL 0.8789
465 I3A 0.8789
466 FCR 0.8788
467 8GL 0.8788
468 OTR 0.8787
469 9TW 0.8787
470 XIY 0.8786
471 12T 0.8784
472 MAJ 0.8781
473 8GC 0.8780
474 14J 0.8780
475 I38 0.8779
476 A7N 0.8779
477 4SX 0.8779
478 MZW 0.8779
479 11C 0.8777
480 DA4 0.8776
481 JFJ 0.8776
482 LDP 0.8775
483 HYA 0.8774
484 DPF 0.8774
485 NVU 0.8773
486 M4S 0.8773
487 R2P 0.8773
488 TSR 0.8772
489 HGA 0.8772
490 4BL 0.8772
491 SAN 0.8770
492 O8Y 0.8770
493 NCT 0.8770
494 97T 0.8770
495 NMJ 0.8770
496 DI6 0.8770
497 36E 0.8769
498 5LD 0.8766
499 BL0 0.8765
500 1DV 0.8765
501 PZI 0.8762
502 EVF 0.8761
503 OCA 0.8760
504 ENO 0.8760
505 EYV 0.8759
506 1SA 0.8759
507 52C 0.8759
508 IPB 0.8758
509 X1S 0.8758
510 271 0.8758
511 QMP 0.8756
512 PPK 0.8756
513 SHA 0.8755
514 HCS 0.8754
515 XM0 0.8753
516 129 0.8751
517 S24 0.8748
518 OVP 0.8748
519 MSL 0.8748
520 4JC 0.8742
521 2FY 0.8742
522 KMT 0.8740
523 1GP 0.8740
524 PBN 0.8739
525 HA5 0.8737
526 JLZ 0.8735
527 HL4 0.8733
528 4BY 0.8733
529 N4B 0.8731
530 FBJ 0.8730
531 ARG 0.8729
532 I1E 0.8728
533 7VP 0.8728
534 P80 0.8728
535 SHI 0.8726
536 GLR 0.8725
537 LVD 0.8724
538 261 0.8724
539 0LH 0.8724
540 NNO 0.8723
541 1M2 0.8720
542 BRT 0.8720
543 EKZ 0.8719
544 BHU 0.8718
545 Z13 0.8716
546 GO2 0.8715
547 AES 0.8715
548 5RN 0.8715
549 8K2 0.8713
550 FP1 0.8713
551 3OL 0.8712
552 3OM 0.8712
553 4CM 0.8710
554 R67 0.8709
555 LTL 0.8709
556 S2P 0.8708
557 174 0.8707
558 TYE 0.8705
559 PKU 0.8704
560 MQB 0.8704
561 P22 0.8704
562 HPP 0.8703
563 FHB 0.8702
564 4JT 0.8702
565 XBT 0.8702
566 MEQ 0.8702
567 PSE 0.8702
568 J6W 0.8700
569 DAB 0.8699
570 KPC 0.8698
571 4VP 0.8694
572 1DJ 0.8694
573 CYX 0.8694
574 DPN 0.8693
575 1SH 0.8691
576 ALA ALA 0.8690
577 HE2 0.8690
578 PH3 0.8688
579 M74 0.8687
580 G2H 0.8687
581 ES2 0.8686
582 PSJ 0.8686
583 I3E 0.8684
584 LT1 0.8683
585 C2Y 0.8682
586 ENV 0.8682
587 6XA 0.8682
588 DXG 0.8680
589 5HN 0.8680
590 FEH 0.8680
591 TZE 0.8678
592 HF2 0.8678
593 FA1 0.8677
594 RBJ 0.8677
595 8SZ 0.8677
596 YPN 0.8677
597 GWM 0.8676
598 XX2 0.8676
599 3ZB 0.8676
600 DPJ 0.8676
601 L22 0.8675
602 FBB 0.8671
603 Q02 0.8666
604 0JD 0.8666
605 9FL 0.8666
606 EN1 0.8665
607 NTU 0.8662
608 RJY 0.8660
609 N2I 0.8660
610 4LV 0.8659
611 4A3 0.8658
612 Q07 0.8657
613 RM1 0.8656
614 61M 0.8655
615 5DL 0.8655
616 NVA 0.8655
617 94W 0.8651
618 36Y 0.8651
619 DXP 0.8651
620 2LP 0.8650
621 KTW 0.8646
622 3HM 0.8645
623 15E 0.8642
624 P81 0.8642
625 MNN 0.8642
626 JZ7 0.8642
627 WCE 0.8640
628 5WZ 0.8633
629 HNK 0.8633
630 K2T 0.8632
631 TZM 0.8631
632 9YL 0.8631
633 GLY LEU 0.8625
634 PPT 0.8621
635 FHC 0.8619
636 CWJ 0.8614
637 15N 0.8612
638 M2K 0.8610
639 LSQ 0.8610
640 6KT 0.8607
641 8XL 0.8607
642 IOS 0.8601
643 CEE 0.8599
644 XDK 0.8597
645 MNP 0.8596
646 GZ2 0.8595
647 AOR 0.8593
648 K97 0.8592
649 M6W 0.8590
650 7MU 0.8590
651 8ZE 0.8583
652 F31 0.8580
653 NMG 0.8580
654 4Z4 0.8579
655 PJW 0.8576
656 YIV 0.8572
657 AHC 0.8570
658 KJU 0.8568
659 BHL 0.8560
660 UNJ 0.8558
661 ASC 0.8554
662 GZQ 0.8551
663 ESI 0.8551
664 AJ3 0.8550
665 BP9 0.8546
666 PJL 0.8545
667 9FE 0.8545
668 54D 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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