Receptor
PDB id Resolution Class Description Source Keywords
4WGF 2.34 Å EC: 3.-.-.- YCAC FROM PSEUDOMONAS AERUGINOSA WITH HEXANE-2,5-DIOL AND CO ACRYLAMIDE PSEUDOMONAS AERUGINOSA CO-PURIFIED HYDROLASE PARALLEL BETA-SHEET CONTAMINANT.
Ref.: CRYSTAL STRUCTURE OF A HIDDEN PROTEIN, YCAC, A PUTA CYSTEINE HYDROLASE FROM PSEUDOMONAS AERUGINOSA, WIT WITHOUT AN ACRYLAMIDE ADDUCT. INT J MOL SCI V. 16 15971 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HX2 A:305;
C:302;
B:302;
G:302;
F:302;
D:302;
H:302;
A:302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
CL F:303;
C:303;
D:303;
H:303;
A:303;
E:302;
B:303;
G:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
SO4 G:304;
F:304;
D:304;
E:303;
F:305;
H:304;
B:304;
C:304;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ROP E:301;
H:301;
G:301;
B:301;
A:301;
D:301;
C:301;
F:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
73.094 C3 H7 N O CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WGF 2.34 Å EC: 3.-.-.- YCAC FROM PSEUDOMONAS AERUGINOSA WITH HEXANE-2,5-DIOL AND CO ACRYLAMIDE PSEUDOMONAS AERUGINOSA CO-PURIFIED HYDROLASE PARALLEL BETA-SHEET CONTAMINANT.
Ref.: CRYSTAL STRUCTURE OF A HIDDEN PROTEIN, YCAC, A PUTA CYSTEINE HYDROLASE FROM PSEUDOMONAS AERUGINOSA, WIT WITHOUT AN ACRYLAMIDE ADDUCT. INT J MOL SCI V. 16 15971 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HX2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 HX2 1 1
2 DYD 1 1
3 H95 1 1
4 BU4 0.6 0.7
5 BU2 0.6 0.7
6 SBT 0.5 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: HX2; Similar ligands found: 626
No: Ligand Similarity coefficient
1 SIN 1.0000
2 FUM 1.0000
3 SHF 1.0000
4 C21 1.0000
5 MAE 1.0000
6 4MV 0.9982
7 NMG 0.9935
8 OK7 0.9765
9 DQY 0.9740
10 OAA 0.9699
11 BML 0.9690
12 DYA 0.9682
13 UGC 0.9673
14 SSN 0.9641
15 VKC 0.9638
16 4CH 0.9634
17 MLA 0.9632
18 ABU 0.9615
19 IPU 0.9609
20 X1S 0.9604
21 PGA 0.9597
22 2RH 0.9597
23 OKG 0.9591
24 LMR 0.9585
25 MLI 0.9570
26 HBA 0.9545
27 GLU 0.9532
28 LEU 0.9527
29 2MH 0.9527
30 LEA 0.9522
31 COI 0.9521
32 4JU 0.9519
33 ASP 0.9518
34 MAK 0.9514
35 TP5 0.9509
36 MLT 0.9498
37 2KT 0.9489
38 54D 0.9484
39 A8C 0.9484
40 1GP 0.9483
41 FQI 0.9483
42 DAV 0.9480
43 URP 0.9480
44 KIV 0.9473
45 OEG 0.9466
46 CP 0.9464
47 PG3 0.9462
48 G3P 0.9461
49 7VD 0.9455
50 3PY 0.9453
51 4VP 0.9449
52 GLY GLY 0.9448
53 GLN 0.9448
54 TEO 0.9446
55 MLM 0.9444
56 TZC 0.9439
57 P2D 0.9436
58 THR 0.9434
59 273 0.9426
60 AC0 0.9416
61 265 0.9414
62 NCA 0.9405
63 ASN 0.9404
64 K34 0.9402
65 SMV 0.9402
66 MPD 0.9399
67 DMG 0.9386
68 HSE 0.9385
69 PYC 0.9380
70 BEN 0.9374
71 PRO 0.9370
72 HTX 0.9367
73 PG0 0.9364
74 IZC 0.9362
75 3PP 0.9360
76 UYA 0.9357
77 PAE 0.9356
78 OPE 0.9354
79 S0H 0.9353
80 XRG 0.9349
81 FOA 0.9348
82 14J 0.9348
83 HDA 0.9344
84 DE5 0.9343
85 PCA 0.9341
86 NIO 0.9337
87 PCT 0.9335
88 OHG 0.9330
89 JZ5 0.9327
90 BEZ 0.9326
91 VAL 0.9324
92 PKU 0.9323
93 HCS 0.9322
94 JBN 0.9322
95 A20 0.9318
96 PBC 0.9315
97 SAT 0.9315
98 GUA 0.9311
99 SYN 0.9310
100 2PC 0.9310
101 BUB 0.9309
102 SHO 0.9307
103 9X7 0.9306
104 BAM 0.9305
105 SPA 0.9305
106 AAE 0.9304
107 JAB 0.9298
108 2CO 0.9297
109 ISZ 0.9293
110 0VT 0.9292
111 CFI 0.9290
112 IOM 0.9290
113 TB6 0.9288
114 IVA 0.9288
115 6NA 0.9287
116 HBX 0.9286
117 UY7 0.9281
118 PPR 0.9281
119 NTN 0.9280
120 UNU 0.9271
121 98J 0.9268
122 69O 0.9268
123 7WG 0.9266
124 XAP 0.9266
125 6PC 0.9265
126 ETX 0.9264
127 DTU 0.9263
128 BE7 0.9258
129 TFB 0.9257
130 ABN 0.9257
131 C5J 0.9254
132 M6W 0.9251
133 4HA 0.9251
134 1KA 0.9246
135 PEP 0.9244
136 3HL 0.9243
137 PHU 0.9242
138 ABA 0.9233
139 KG7 0.9226
140 3SS 0.9224
141 BHO 0.9223
142 N6C 0.9220
143 XBT 0.9219
144 SPV 0.9218
145 3SL 0.9216
146 NBZ 0.9216
147 PUT 0.9215
148 JYD 0.9214
149 HYP 0.9206
150 16D 0.9205
151 MEQ 0.9204
152 13P 0.9203
153 OCT 0.9200
154 ITU 0.9200
155 NPO 0.9200
156 FBA 0.9200
157 PE9 0.9199
158 PZA 0.9194
159 VGL 0.9194
160 PIS 0.9193
161 DPR 0.9191
162 FPI 0.9189
163 BNS 0.9188
164 I1E 0.9188
165 0V5 0.9187
166 YCP 0.9187
167 DXX 0.9185
168 9YL 0.9183
169 PPV 0.9182
170 IQ0 0.9180
171 SER 0.9180
172 M58 0.9179
173 CRN 0.9179
174 ZBT 0.9178
175 AMC 0.9177
176 AL0 0.9177
177 GP9 0.9177
178 SRT 0.9175
179 CSS 0.9174
180 AKG 0.9172
181 FCN 0.9169
182 EOU 0.9168
183 9X6 0.9167
184 PHB 0.9167
185 5XA 0.9163
186 GZ3 0.9160
187 HZP 0.9157
188 1DV 0.9156
189 NXA 0.9151
190 M4T 0.9150
191 MDN 0.9149
192 TZL 0.9148
193 PGH 0.9147
194 LLQ 0.9145
195 NIZ 0.9145
196 PLQ 0.9144
197 PRS 0.9144
198 QSC 0.9142
199 URF 0.9142
200 IP8 0.9139
201 QDK 0.9138
202 PAB 0.9138
203 GLY ALA 0.9137
204 OGA 0.9135
205 TLA 0.9133
206 AML 0.9133
207 R67 0.9133
208 IHG 0.9132
209 BP9 0.9130
210 BXO 0.9125
211 HSM 0.9125
212 3HR 0.9124
213 PZI 0.9122
214 ALO 0.9122
215 CYS 0.9122
216 ILE 0.9121
217 TPA 0.9119
218 G3H 0.9118
219 PAH 0.9118
220 LTL 0.9117
221 HE2 0.9117
222 DSN 0.9115
223 1DU 0.9115
224 FAN 0.9114
225 IDM 0.9114
226 PXY 0.9112
227 EHM 0.9112
228 MZW 0.9111
229 LDU 0.9110
230 HIO 0.9109
231 49F 0.9109
232 HP6 0.9106
233 BZX 0.9104
234 SS1 0.9102
235 HSO 0.9101
236 FBM 0.9100
237 ITN 0.9099
238 TAR 0.9097
239 4JL 0.9097
240 FBJ 0.9095
241 8K2 0.9094
242 AHB 0.9094
243 NBN 0.9092
244 40E 0.9087
245 PEQ 0.9087
246 LG4 0.9085
247 THE 0.9085
248 DAS 0.9085
249 XLS 0.9083
250 PCR 0.9081
251 XYL 0.9077
252 Z82 0.9077
253 C2N 0.9076
254 2AS 0.9076
255 3OM 0.9076
256 3OL 0.9076
257 SS2 0.9075
258 HL5 0.9072
259 PLU 0.9071
260 NVI 0.9070
261 ABV 0.9069
262 PBZ 0.9066
263 GAB 0.9065
264 O8Y 0.9064
265 MRZ 0.9064
266 T2C 0.9062
267 129 0.9060
268 PSE 0.9060
269 ORN 0.9060
270 RSO 0.9059
271 POP 0.9054
272 3HB 0.9053
273 TH7 0.9053
274 HMH 0.9053
275 GJZ 0.9048
276 23W 0.9047
277 BAE 0.9046
278 7BC 0.9045
279 BMD 0.9045
280 CMS 0.9045
281 HQE 0.9045
282 YIV 0.9044
283 AKB 0.9042
284 BHH 0.9040
285 25R 0.9039
286 826 0.9037
287 1MR 0.9037
288 COM 0.9033
289 1DQ 0.9032
290 4HS 0.9032
291 KOJ 0.9031
292 OVV 0.9030
293 FPN 0.9030
294 J9N 0.9028
295 KVV 0.9027
296 3NT 0.9026
297 PYF 0.9024
298 PAC 0.9024
299 MRY 0.9023
300 7CL 0.9022
301 G2H 0.9021
302 TIU 0.9021
303 1SA 0.9019
304 HBD 0.9017
305 1PT 0.9016
306 DA1 0.9016
307 CYX 0.9014
308 RB0 0.9014
309 RB5 0.9014
310 P72 0.9013
311 8GC 0.9010
312 MUC 0.9010
313 1Y6 0.9010
314 4JN 0.9009
315 3AB 0.9008
316 F9P 0.9008
317 BVC 0.9003
318 FB2 0.9001
319 03W 0.9000
320 RBL 0.8998
321 4MA 0.8996
322 DAB 0.8991
323 ZGL 0.8991
324 SAL 0.8990
325 PMB 0.8990
326 DGL 0.8990
327 J9T 0.8990
328 TAU 0.8989
329 ETM 0.8989
330 2HE 0.8989
331 AG2 0.8988
332 ACH 0.8988
333 URS 0.8987
334 AC6 0.8987
335 SW7 0.8987
336 CCE 0.8986
337 DE2 0.8985
338 MEU 0.8983
339 2RA 0.8983
340 FW5 0.8980
341 LER 0.8980
342 XUL 0.8979
343 174 0.8977
344 IXW 0.8975
345 1SH 0.8974
346 AC5 0.8974
347 BUA 0.8973
348 GOL 0.8973
349 HIS 0.8972
350 ROR 0.8971
351 FEH 0.8970
352 5HN 0.8969
353 GG6 0.8968
354 EGD 0.8968
355 2PN 0.8967
356 QY9 0.8966
357 JAE 0.8965
358 POA 0.8965
359 1SP 0.8964
360 WCE 0.8964
361 JZ7 0.8962
362 2HG 0.8962
363 MTG 0.8961
364 5FX 0.8959
365 LYS 0.8958
366 CHT 0.8957
367 HYA 0.8955
368 J1Z 0.8954
369 GAG 0.8954
370 IT2 0.8952
371 DGN 0.8952
372 60P 0.8952
373 VAH 0.8950
374 3OH 0.8946
375 4CS 0.8944
376 NVA 0.8943
377 ONL 0.8941
378 URO 0.8940
379 DCL 0.8939
380 SD4 0.8935
381 3BZ 0.8934
382 ISU 0.8934
383 9ON 0.8933
384 BAL 0.8933
385 8X3 0.8928
386 SGL 0.8925
387 KMH 0.8924
388 BRT 0.8923
389 7MU 0.8922
390 MET 0.8920
391 SAR 0.8919
392 EFS 0.8919
393 NBE 0.8918
394 282 0.8918
395 PY7 0.8914
396 4LR 0.8914
397 7A8 0.8913
398 GGL 0.8913
399 DGY 0.8911
400 MNN 0.8909
401 KMT 0.8908
402 PYJ 0.8908
403 FYU 0.8907
404 1DJ 0.8906
405 CXF 0.8905
406 ES6 0.8904
407 PIY 0.8903
408 SEP 0.8902
409 BE2 0.8902
410 3BB 0.8900
411 3OC 0.8900
412 NM2 0.8900
413 NM3 0.8900
414 S2G 0.8898
415 GOJ 0.8898
416 53C 0.8898
417 MSF 0.8897
418 AX7 0.8895
419 HIU 0.8895
420 R2B 0.8894
421 ICF 0.8893
422 B24 0.8892
423 HX3 0.8891
424 HY1 0.8889
425 5MI 0.8889
426 F60 0.8888
427 5BR 0.8885
428 3U4 0.8885
429 7N0 0.8884
430 5H1 0.8884
431 14O 0.8884
432 DCY 0.8882
433 NLE 0.8880
434 DBB 0.8880
435 3HG 0.8876
436 4ZA 0.8875
437 2MI 0.8875
438 BVG 0.8875
439 11S 0.8874
440 2K4 0.8872
441 DTL 0.8872
442 717 0.8871
443 6AI 0.8870
444 PAF 0.8868
445 4WL 0.8867
446 4SD 0.8864
447 HPS 0.8861
448 TH0 0.8861
449 25T 0.8861
450 2IT 0.8860
451 XM0 0.8858
452 IND 0.8858
453 H8N 0.8857
454 AOA 0.8855
455 HVQ 0.8852
456 APY 0.8851
457 ODV 0.8847
458 5CU 0.8847
459 4P5 0.8845
460 NF3 0.8844
461 5MB 0.8844
462 JZ9 0.8841
463 SKG 0.8839
464 XPO 0.8839
465 DEN 0.8837
466 BZI 0.8835
467 270 0.8835
468 PRI 0.8832
469 173 0.8827
470 F05 0.8826
471 SLP 0.8826
472 MPI 0.8826
473 NMJ 0.8825
474 FLA 0.8825
475 MCT 0.8824
476 069 0.8823
477 IMR 0.8822
478 M3H 0.8820
479 DOB 0.8820
480 4HO 0.8820
481 1P3 0.8816
482 K6H 0.8814
483 LZ1 0.8814
484 FSG 0.8814
485 51F 0.8812
486 LNO 0.8810
487 INO 0.8809
488 I4B 0.8801
489 NK 0.8800
490 PIM 0.8799
491 4XR 0.8796
492 FJO 0.8794
493 9J3 0.8794
494 HDH 0.8792
495 MTD 0.8791
496 SMB 0.8791
497 FBW 0.8791
498 BHA 0.8790
499 0R1 0.8786
500 HUI 0.8786
501 PEA 0.8782
502 TSU 0.8782
503 MED 0.8781
504 P92 0.8781
505 QFH 0.8781
506 5NU 0.8781
507 MZ0 0.8780
508 CHH 0.8779
509 9CL 0.8777
510 CCD 0.8775
511 BUQ 0.8774
512 PEL 0.8773
513 XBZ 0.8772
514 YRL 0.8770
515 2CK 0.8768
516 DSS 0.8766
517 2HO 0.8765
518 AEF 0.8764
519 KVP 0.8763
520 ES2 0.8763
521 BZF 0.8761
522 GLL 0.8760
523 4NC 0.8759
524 JKE 0.8758
525 DHB 0.8757
526 1P8 0.8757
527 4FA 0.8757
528 4JP 0.8755
529 2FT 0.8754
530 WTZ 0.8754
531 5AC 0.8750
532 QMP 0.8750
533 93K 0.8750
534 FCR 0.8747
535 FA0 0.8744
536 9TW 0.8743
537 GPF 0.8743
538 271 0.8743
539 P9P 0.8741
540 GBD 0.8741
541 MXN 0.8738
542 4JM 0.8738
543 SME 0.8738
544 51R 0.8736
545 MYJ 0.8736
546 4A3 0.8733
547 M45 0.8732
548 GVH 0.8730
549 4M0 0.8726
550 HY3 0.8726
551 0OC 0.8726
552 TZE 0.8724
553 IHB 0.8720
554 DTT 0.8718
555 AT3 0.8718
556 SAN 0.8716
557 CHB 0.8715
558 VX 0.8715
559 MWM 0.8713
560 2YU 0.8713
561 3QM 0.8710
562 BTL 0.8710
563 B40 0.8708
564 3PG 0.8707
565 23B 0.8705
566 OXQ 0.8704
567 4JT 0.8702
568 2EH 0.8699
569 8OZ 0.8699
570 0CT 0.8696
571 TYL 0.8693
572 4ZE 0.8690
573 2AC 0.8689
574 5JC 0.8687
575 DHI 0.8685
576 2PG 0.8683
577 3Q7 0.8681
578 34A 0.8680
579 CEE 0.8678
580 39J 0.8677
581 BNF 0.8676
582 QSB 0.8676
583 2MP 0.8666
584 P7I 0.8663
585 2HA 0.8661
586 ANN 0.8659
587 2AL 0.8657
588 BHL 0.8656
589 5XC 0.8654
590 FBS 0.8654
591 PMF 0.8652
592 GPJ 0.8651
593 3S5 0.8648
594 HG3 0.8643
595 AAS 0.8641
596 HT4 0.8640
597 BZ3 0.8637
598 PC 0.8635
599 4J8 0.8630
600 TM7 0.8629
601 A09 0.8628
602 9TY 0.8622
603 45L 0.8621
604 EDG 0.8612
605 SMN 0.8610
606 6M4 0.8608
607 GRO 0.8603
608 DIR 0.8602
609 5OB 0.8600
610 OTR 0.8597
611 2EZ 0.8593
612 152 0.8589
613 IWT 0.8587
614 MPV 0.8583
615 I2M 0.8579
616 HQJ 0.8569
617 1WD 0.8567
618 HGA 0.8557
619 RMN 0.8554
620 1M2 0.8553
621 1AB 0.8547
622 9SB 0.8546
623 TIH 0.8544
624 MMU 0.8538
625 9RW 0.8528
626 3HA 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WGF; Ligand: HX2; 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: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WGF; Ligand: HX2; 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: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 6.34146
Pocket No.: 4; Query (leader) PDB : 4WGF; Ligand: HX2; 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: 4wgf.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4wgf.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4wgf.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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