Receptor
PDB id Resolution Class Description Source Keywords
4I6Y 1.45 Å EC: 1.1.1.88 3-HYDROXY-3-METHYL (HMG) COENZYME A REDUCTASE BOUND TO R-MEV PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
B:1006;
A:504;
A:506;
B:1005;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
MEV A:501;
B:1001;
Valid;
Valid;
none;
none;
submit data
147.149 C6 H11 O4 C[C@@...
GOL B:1002;
A:503;
A:502;
B:1003;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NO2 B:1007;
Invalid;
none;
submit data
46.005 N O2 N(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I4B 1.7 Å EC: 1.1.1.88 HMG-COA REDUCTASE FROM PSEUDOMONAS MEVALONII COMPLEXED WITH INTERMEDIATE HEMIACETAL FORM OF HMG-COA PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1R31 - MEV C6 H11 O4 C[C@@](CCO....
2 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
3 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
4 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
5 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
6 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EEV - MEV C6 H11 O4 C[C@@](CCO....
2 6DIO - CIT C6 H8 O7 C(C(=O)O)C....
3 6P7K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1R31 - MEV C6 H11 O4 C[C@@](CCO....
5 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
6 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
7 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
8 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
9 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EEV - MEV C6 H11 O4 C[C@@](CCO....
2 6DIO - CIT C6 H8 O7 C(C(=O)O)C....
3 6P7K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1R31 - MEV C6 H11 O4 C[C@@](CCO....
5 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
6 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
7 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
8 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
9 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
10 5WPJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 5WPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MEV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MEV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MEV; Similar ligands found: 537
No: Ligand Similarity coefficient
1 1CO 0.9916
2 MAH 0.9609
3 DPF 0.9554
4 MD0 0.9435
5 DII 0.9429
6 AUD 0.9370
7 98J 0.9368
8 6JN 0.9347
9 DPJ 0.9343
10 IXW 0.9337
11 LEU 0.9334
12 PAF 0.9327
13 M44 0.9321
14 P22 0.9319
15 X1R 0.9310
16 ASP 0.9297
17 MLT 0.9295
18 SKJ 0.9287
19 DMV 0.9286
20 3HG 0.9265
21 RNS 0.9265
22 ASN 0.9242
23 OEM 0.9229
24 XLS 0.9224
25 M75 0.9222
26 LMR 0.9220
27 KMH 0.9218
28 COI 0.9217
29 TLA 0.9212
30 FOC 0.9211
31 PPR 0.9197
32 LPK 0.9188
33 9J3 0.9180
34 HZP 0.9178
35 AKG 0.9172
36 FPK 0.9167
37 DAS 0.9167
38 GLU 0.9167
39 8EW 0.9166
40 ROR 0.9165
41 HYA 0.9162
42 RBL 0.9154
43 TIU 0.9152
44 KPL 0.9152
45 RNT 0.9149
46 XYL 0.9140
47 DGN 0.9140
48 OAA 0.9138
49 IHG 0.9133
50 E5X 0.9126
51 HIS 0.9125
52 THE 0.9122
53 QDK 0.9120
54 HDA 0.9120
55 B3M 0.9117
56 PEP 0.9115
57 MUC 0.9113
58 6LW 0.9112
59 N7P 0.9106
60 N8P 0.9099
61 ORN 0.9099
62 K6V 0.9097
63 XRG 0.9096
64 CDV 0.9090
65 2HG 0.9090
66 PNZ 0.9090
67 51F 0.9088
68 O7U 0.9088
69 GAB 0.9083
70 4SD 0.9082
71 PHB 0.9082
72 CIT 0.9081
73 SOR 0.9080
74 2TQ 0.9079
75 Z82 0.9078
76 AG2 0.9076
77 0OC 0.9075
78 PAB 0.9074
79 PSJ 0.9073
80 TAG 0.9070
81 XUL 0.9064
82 FLC 0.9059
83 9TY 0.9055
84 TAR 0.9055
85 NPO 0.9053
86 2AS 0.9053
87 49F 0.9052
88 DCL 0.9052
89 P23 0.9051
90 SRT 0.9051
91 0CG 0.9048
92 AN0 0.9048
93 P72 0.9045
94 5FX 0.9043
95 GOJ 0.9043
96 GLY PRO 0.9043
97 FBJ 0.9041
98 M6W 0.9040
99 2DR 0.9037
100 CMS 0.9036
101 4WL 0.9034
102 HYP 0.9033
103 PEZ 0.9028
104 SNE 0.9028
105 CUW 0.9027
106 13P 0.9027
107 DE5 0.9023
108 HSE 0.9020
109 GLL 0.9018
110 GUA 0.9017
111 SDD 0.9013
112 4MA 0.9011
113 4P5 0.9011
114 RB0 0.9010
115 ILE 0.9010
116 HSO 0.9009
117 FSG 0.9009
118 1Y6 0.9007
119 XIY 0.9007
120 MED 0.9007
121 RUU 0.9006
122 XBT 0.9006
123 N6C 0.9005
124 2CO 0.9004
125 2FT 0.9003
126 PBZ 0.9002
127 1M2 0.8999
128 MNN 0.8998
129 7BC 0.8996
130 GLN 0.8996
131 4BZ 0.8994
132 3HB 0.8993
133 IOM 0.8992
134 PCA 0.8989
135 ANN 0.8989
136 DAV 0.8989
137 SHO 0.8988
138 5HY 0.8987
139 BZ3 0.8987
140 AHB 0.8986
141 RB5 0.8984
142 6NA 0.8984
143 FEH 0.8983
144 717 0.8983
145 ACA 0.8981
146 152 0.8980
147 HTX 0.8979
148 NXA 0.8978
149 AOS 0.8976
150 BR8 0.8976
151 SOL 0.8975
152 4CS 0.8974
153 MXN 0.8973
154 PBE 0.8971
155 PG0 0.8969
156 ZBT 0.8966
157 8GL 0.8961
158 4ZA 0.8961
159 HL5 0.8960
160 LNO 0.8960
161 53C 0.8959
162 1DJ 0.8957
163 SC2 0.8957
164 CIZ 0.8956
165 3AB 0.8956
166 JZ7 0.8954
167 EHM 0.8953
168 VKC 0.8953
169 HIO 0.8952
170 AC6 0.8950
171 NLE 0.8948
172 1SA 0.8948
173 ENL 0.8948
174 KDF 0.8947
175 23W 0.8947
176 KMT 0.8946
177 2AL 0.8945
178 URO 0.8944
179 HBD 0.8943
180 BPN 0.8942
181 1DV 0.8941
182 TYL 0.8941
183 DIG 0.8938
184 PZM 0.8933
185 5AC 0.8932
186 OGA 0.8932
187 DGL 0.8931
188 NFQ 0.8930
189 268 0.8927
190 NMJ 0.8925
191 4NM 0.8919
192 MRY 0.8919
193 FQI 0.8918
194 7N0 0.8918
195 IPM 0.8916
196 PHU 0.8915
197 3OC 0.8915
198 PSV 0.8912
199 2BG 0.8911
200 1P3 0.8911
201 GLY GLY 0.8911
202 G2H 0.8910
203 HDH 0.8908
204 BNF 0.8908
205 YRL 0.8908
206 BHO 0.8906
207 B09 0.8905
208 7UC 0.8903
209 TEO 0.8903
210 13X 0.8902
211 SW7 0.8902
212 URP 0.8902
213 BHH 0.8902
214 AX2 0.8900
215 2IT 0.8898
216 GCO 0.8897
217 OK7 0.8895
218 ISZ 0.8892
219 259 0.8890
220 7A8 0.8890
221 TZL 0.8889
222 2LP 0.8888
223 3PG 0.8888
224 P4B 0.8887
225 PEA 0.8885
226 VPR 0.8884
227 SF6 0.8883
228 SHV 0.8881
229 OKG 0.8880
230 5XB 0.8878
231 URQ 0.8877
232 DTU 0.8877
233 HCS 0.8877
234 3AY 0.8877
235 MLE 0.8876
236 HBA 0.8874
237 GAG 0.8873
238 DZA 0.8872
239 HY3 0.8871
240 VAH 0.8870
241 NYL 0.8869
242 4VP 0.8868
243 4FA 0.8868
244 LFC 0.8867
245 UGC 0.8867
246 LRH 0.8866
247 40E 0.8863
248 60P 0.8863
249 I2M 0.8863
250 Q9Z 0.8862
251 258 0.8860
252 DHI 0.8859
253 NIZ 0.8859
254 NF3 0.8858
255 CRN 0.8858
256 LDP 0.8857
257 9X6 0.8857
258 FUB 0.8855
259 FUD 0.8855
260 5OB 0.8855
261 BZ2 0.8855
262 AHR 0.8853
263 2A7 0.8852
264 GLY ALA 0.8851
265 DOB 0.8850
266 SEP 0.8849
267 CXF 0.8848
268 MET 0.8848
269 8GC 0.8847
270 2ZX 0.8847
271 SD4 0.8847
272 GP9 0.8847
273 16D 0.8845
274 PAE 0.8844
275 CFI 0.8844
276 F9P 0.8843
277 AMH 0.8839
278 174 0.8838
279 CP 0.8837
280 PEL 0.8835
281 OXQ 0.8833
282 FAN 0.8832
283 DAB 0.8831
284 TZE 0.8831
285 DTL 0.8830
286 4M0 0.8828
287 GBD 0.8827
288 HY1 0.8824
289 DOR 0.8823
290 J9N 0.8823
291 JYD 0.8822
292 SF9 0.8821
293 AE3 0.8821
294 9YL 0.8819
295 3PO 0.8819
296 TPA 0.8818
297 AH8 0.8817
298 JFJ 0.8817
299 RBJ 0.8817
300 AL0 0.8816
301 7WG 0.8815
302 1AL 0.8815
303 1GP 0.8815
304 6CS 0.8815
305 MTL 0.8814
306 AEF 0.8814
307 GLO 0.8813
308 TRC 0.8811
309 2PG 0.8810
310 G3P 0.8810
311 OHG 0.8809
312 PO6 0.8807
313 5XC 0.8806
314 S2G 0.8805
315 DGJ 0.8805
316 PAH 0.8803
317 PRA 0.8802
318 GLA 0.8800
319 OEG 0.8800
320 HPN 0.8800
321 PGH 0.8799
322 8SZ 0.8798
323 MSE 0.8798
324 TSU 0.8793
325 3AL 0.8793
326 DYA 0.8793
327 GVM 0.8793
328 N4B 0.8793
329 WDL 0.8792
330 PG3 0.8790
331 TPO 0.8789
332 RAT 0.8789
333 826 0.8789
334 NCD 0.8789
335 5LA 0.8788
336 TMH 0.8787
337 23B 0.8786
338 650 0.8783
339 GBN 0.8783
340 F4E 0.8781
341 PPK 0.8781
342 54D 0.8781
343 XIZ 0.8779
344 ITN 0.8779
345 HSM 0.8779
346 KOJ 0.8778
347 ICN 0.8778
348 LFR 0.8778
349 K6H 0.8776
350 D1X 0.8776
351 3YP 0.8776
352 SN4 0.8775
353 LYS 0.8774
354 271 0.8773
355 S0H 0.8772
356 DLY 0.8771
357 S76 0.8771
358 G4D 0.8771
359 NVA 0.8770
360 J6W 0.8769
361 FW5 0.8769
362 ICB 0.8768
363 34V 0.8767
364 R1X 0.8767
365 GGL 0.8767
366 Q07 0.8766
367 32O 0.8766
368 BHA 0.8765
369 J9T 0.8764
370 ONL 0.8762
371 3BU 0.8760
372 H8N 0.8759
373 5XA 0.8757
374 GLY CYS 0.8757
375 FCR 0.8756
376 3SL 0.8756
377 UYA 0.8752
378 HBU 0.8750
379 CCB 0.8750
380 KDG 0.8750
381 G3H 0.8749
382 I1E 0.8748
383 IPZ 0.8745
384 9X7 0.8745
385 LER 0.8744
386 C5A 0.8744
387 261 0.8743
388 BP9 0.8743
389 1SH 0.8742
390 O8Y 0.8742
391 MR1 0.8740
392 CEE 0.8740
393 1LN 0.8735
394 JZ4 0.8735
395 TRA 0.8734
396 VGD 0.8731
397 FBM 0.8730
398 0VT 0.8729
399 HCI 0.8728
400 GJZ 0.8727
401 ESP 0.8727
402 AHN 0.8726
403 F9Y 0.8726
404 AEG 0.8725
405 KTA 0.8724
406 PKU 0.8724
407 MPD 0.8724
408 RNO 0.8723
409 069 0.8723
410 ICT 0.8723
411 K34 0.8723
412 SMN 0.8723
413 A3M 0.8721
414 H76 0.8720
415 SSB 0.8719
416 OTR 0.8716
417 ES2 0.8716
418 LLH 0.8715
419 UY7 0.8715
420 PAC 0.8715
421 LLQ 0.8712
422 LT1 0.8710
423 C2A 0.8710
424 RIB 0.8709
425 69O 0.8708
426 PIM 0.8706
427 7MU 0.8705
428 SNO 0.8703
429 AX7 0.8701
430 NLP 0.8698
431 GAL 0.8698
432 ET2 0.8698
433 C2B 0.8696
434 ISD 0.8696
435 SME 0.8695
436 CNL 0.8690
437 41K 0.8690
438 2RH 0.8689
439 36R 0.8688
440 QFH 0.8684
441 DTT 0.8683
442 HC4 0.8681
443 FP1 0.8681
444 QY9 0.8678
445 ACH 0.8676
446 1SP 0.8675
447 MZW 0.8674
448 7A3 0.8673
449 KIV 0.8671
450 1DU 0.8669
451 9RW 0.8669
452 XM0 0.8668
453 BSX 0.8666
454 OAF 0.8664
455 264 0.8664
456 II6 0.8663
457 2MI 0.8660
458 ABV 0.8660
459 B40 0.8659
460 4JL 0.8659
461 FBB 0.8657
462 HMS 0.8653
463 OCT 0.8653
464 FK8 0.8652
465 8S0 0.8644
466 IF7 0.8642
467 1P8 0.8642
468 42J 0.8639
469 BCU 0.8638
470 5VM 0.8636
471 JDN 0.8635
472 4J8 0.8633
473 TIH 0.8631
474 WTZ 0.8627
475 3PP 0.8627
476 4HP 0.8625
477 FBA 0.8624
478 T9G 0.8623
479 A09 0.8623
480 45L 0.8622
481 L14 0.8622
482 NSD 0.8619
483 G8M 0.8619
484 6FZ 0.8615
485 FIX 0.8613
486 YIV 0.8613
487 TCA 0.8612
488 X1S 0.8611
489 CCU 0.8611
490 K2T 0.8607
491 6NT 0.8606
492 JB8 0.8605
493 PBA 0.8604
494 1L5 0.8603
495 7VD 0.8602
496 YPN 0.8601
497 CDT 0.8601
498 I4B 0.8600
499 7A2 0.8600
500 ASC 0.8599
501 PRY 0.8598
502 R9S 0.8595
503 EOU 0.8592
504 SGL 0.8592
505 HE2 0.8591
506 I3E 0.8590
507 CXP 0.8589
508 PCT 0.8588
509 GPJ 0.8581
510 4RW 0.8579
511 270 0.8579
512 8ZE 0.8578
513 3OM 0.8577
514 AZF 0.8573
515 129 0.8568
516 2EH 0.8562
517 E4P 0.8562
518 RUJ 0.8562
519 428 0.8560
520 ODO 0.8558
521 PBN 0.8558
522 11C 0.8558
523 M4T 0.8557
524 CWJ 0.8557
525 3R9 0.8551
526 YZM 0.8549
527 SSN 0.8543
528 SAT 0.8541
529 4HM 0.8541
530 PIY 0.8529
531 MPJ 0.8529
532 R2B 0.8527
533 SR1 0.8527
534 LNR 0.8526
535 GZL 0.8524
536 HHI 0.8522
537 TB6 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I4B; Ligand: 1CV; 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: 4i4b.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I4B; Ligand: NAD; 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: 4i4b.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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