Receptor
PDB id Resolution Class Description Source Keywords
2yct 2.25 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER FREUNDII IN COMPLEX W PYRIDINE N-OXIDE AND THE QUINONOID INTERMEDIATE FORMED WITH CITROBACTER FREUNDII LYASE PYRIDOXAL 5-prime -PHOSPHATE DEPENDENT ENZYME BETA-ELIMINA
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF TYROSINE PHENOL-LYASE THAT SUBSTRATE STRAIN PLAYS A ROLE IN C-C BOND CLEA J.AM.CHEM.SOC. V. 133 16468 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9PO A:1459;
A:1460;
B:1459;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
95.099 C5 H5 N O c1cc[...
K A:1458;
B:1457;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
P33 B:1458;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
PLI A:1457;
 Valid;
 none;
 submit data
318.22 C11 H15 N2 O7 P CC1=C...
PLP A:1257;
B:1257;
 Invalid;
Invalid;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
PO4 A:1461;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPL 2.5 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER INTERMEDIUS COMPLEX W HYDROXYPHENYL)PROPIONIC ACID, PYRIDOXAL-5'-PHOSPHATE AND CS CITROBACTER FREUNDII LYASE PLP-DEPENDENT ENZYME PYRIDOXAL PHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF CITROBACTER FREUNDII TYROS PHENOL-LYASE COMPLEXED WITH 3-(4'-HYDROXYPHENYL)PRO ACID, TOGETHER WITH SITE-DIRECTED MUTAGENESIS AND K ANALYSIS, DEMONSTRATES THAT ARGININE 381 IS REQUIRE SUBSTRATE SPECIFICITY. BIOCHEMISTRY
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
11 5W19 Ki ~ 5 uM 9TD C19 H20 N3 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9PO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9PO 1 1
Ligand no: 2; Ligand: PLI; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PLI 1 1
2 PM9 0.685714 0.864407
3 LJS 0.661972 0.925926
4 P71 0.657534 0.925926
5 EJ1 0.644737 0.819672
6 EMS 0.631579 0.877193
7 P61 0.6 0.819672
8 EBR 0.554054 0.839286
9 2B9 0.531646 0.8
10 P3B 0.530864 0.877193
11 7MN 0.416667 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 9PO; Similar ligands found: 574
No: Ligand Similarity coefficient
1 IPH 1.0000
2 HAI 1.0000
3 CXL 1.0000
4 CYH 1.0000
5 7EX 1.0000
6 2IM 1.0000
7 V1L 1.0000
8 A2Q 1.0000
9 MBN 1.0000
10 WOT 1.0000
11 LGA 1.0000
12 3AP 1.0000
13 4AP 1.0000
14 HVK 1.0000
15 2AP 1.0000
16 HRZ 1.0000
17 8CL 0.9919
18 L60 0.9900
19 GXE 0.9888
20 HHN 0.9832
21 TTO 0.9818
22 BAQ 0.9813
23 93B 0.9810
24 HSL 0.9803
25 1CB 0.9795
26 3MT 0.9776
27 MZ0 0.9776
28 3TR 0.9757
29 AMT 0.9753
30 HYN 0.9749
31 282 0.9735
32 GBL 0.9730
33 URA 0.9730
34 PIH 0.9728
35 MR3 0.9728
36 HGW 0.9727
37 HOW 0.9726
38 ECE 0.9724
39 LG3 0.9721
40 26D 0.9718
41 2MZ 0.9711
42 DUC 0.9710
43 HPY 0.9710
44 4MZ 0.9710
45 5MP 0.9710
46 2AI 0.9710
47 DGY 0.9705
48 CYT 0.9704
49 284 0.9694
50 RCO 0.9692
51 MZY 0.9690
52 1MZ 0.9689
53 MB3 0.9679
54 CEJ 0.9677
55 3ZQ 0.9674
56 4XX 0.9672
57 4JU 0.9661
58 XIX 0.9652
59 CRS 0.9651
60 ATQ 0.9650
61 8GF 0.9639
62 B20 0.9638
63 LG5 0.9636
64 PCR 0.9635
65 8LG 0.9633
66 SYN 0.9628
67 3CH 0.9625
68 FPI 0.9623
69 3ZS 0.9618
70 PLQ 0.9617
71 KSW 0.9616
72 5KX 0.9613
73 93Q 0.9613
74 BVF 0.9612
75 24T 0.9611
76 BNZ 0.9611
77 DA1 0.9606
78 HQE 0.9606
79 LG4 0.9604
80 FPN 0.9601
81 1AN 0.9599
82 0PY 0.9596
83 25R 0.9594
84 ICC 0.9590
85 25T 0.9588
86 MMZ 0.9588
87 CAQ 0.9588
88 2KT 0.9588
89 HBX 0.9587
90 FP2 0.9587
91 JZ6 0.9585
92 938 0.9578
93 L89 0.9578
94 P1R 0.9576
95 NVI 0.9570
96 2MH 0.9570
97 PHZ 0.9569
98 PXY 0.9568
99 92Z 0.9567
100 JZ0 0.9564
101 40O 0.9563
102 PYF 0.9558
103 BEW 0.9547
104 285 0.9545
105 DMI 0.9540
106 DTI 0.9539
107 BYZ 0.9537
108 76X 0.9536
109 NBE 0.9534
110 DMG 0.9533
111 4AX 0.9530
112 OXL 0.9523
113 BML 0.9522
114 2CH 0.9519
115 GOL 0.9518
116 AMC 0.9517
117 4JN 0.9512
118 4CH 0.9509
119 280 0.9508
120 CIG 0.9507
121 PY7 0.9506
122 APY 0.9506
123 ES3 0.9505
124 HGQ 0.9505
125 DXX 0.9504
126 E60 0.9502
127 HIU 0.9497
128 TMT 0.9496
129 ABN 0.9496
130 6SP 0.9496
131 IOL 0.9495
132 4HS 0.9493
133 HTS 0.9489
134 2AF 0.9489
135 1DH 0.9488
136 H3M 0.9480
137 TMZ 0.9477
138 PYZ 0.9474
139 B3R 0.9462
140 3OH 0.9452
141 J1Z 0.9451
142 1MR 0.9450
143 HHQ 0.9447
144 M3T 0.9447
145 VAL 0.9444
146 IDH 0.9443
147 SER 0.9440
148 HEW 0.9437
149 4H2 0.9436
150 MLI 0.9436
151 RSF 0.9432
152 KG7 0.9428
153 MLA 0.9424
154 3PY 0.9424
155 OXM 0.9423
156 OXE 0.9418
157 6X8 0.9416
158 PYJ 0.9414
159 BVC 0.9410
160 C5J 0.9409
161 URF 0.9408
162 BVG 0.9401
163 3MC 0.9400
164 9CL 0.9385
165 GVH 0.9381
166 BZF 0.9375
167 HGY 0.9370
168 2OP 0.9369
169 PYR 0.9367
170 4JP 0.9366
171 DSN 0.9366
172 KIV 0.9364
173 BZI 0.9364
174 MAK 0.9363
175 OXD 0.9354
176 RP7 0.9354
177 WBU 0.9353
178 0R1 0.9350
179 DAL 0.9348
180 IND 0.9345
181 TDR 0.9343
182 0CT 0.9341
183 MPI 0.9341
184 MLM 0.9341
185 HVQ 0.9331
186 MBD 0.9328
187 LZ1 0.9326
188 LAC 0.9323
189 PYD 0.9323
190 ICP 0.9323
191 1MC 0.9323
192 MCT 0.9321
193 PYG 0.9315
194 1AC 0.9315
195 ALA 0.9314
196 DEN 0.9312
197 B24 0.9312
198 CYS 0.9312
199 FFP 0.9304
200 278 0.9302
201 4ZE 0.9297
202 A1U 0.9296
203 3FA 0.9294
204 FPY 0.9285
205 MWM 0.9279
206 2AC 0.9278
207 1PT 0.9277
208 2C9 0.9276
209 GMN 0.9275
210 4HO 0.9272
211 275 0.9270
212 FLM 0.9269
213 JZ3 0.9267
214 YAN 0.9263
215 XYP 0.9262
216 2EZ 0.9260
217 PYM 0.9250
218 NK 0.9249
219 TM7 0.9247
220 2MY 0.9239
221 XYD 0.9237
222 5UC 0.9235
223 FOA 0.9233
224 2MP 0.9232
225 BUO 0.9229
226 34A 0.9229
227 TM4 0.9229
228 4CL 0.9228
229 BAL 0.9224
230 XBZ 0.9216
231 27Y 0.9214
232 4DX 0.9213
233 BR9 0.9213
234 HT4 0.9211
235 IDM 0.9208
236 3CE 0.9208
237 OXQ 0.9205
238 6MH 0.9204
239 4JJ 0.9200
240 YHO 0.9198
241 R8A 0.9196
242 TH0 0.9196
243 NAK 0.9192
244 JZ2 0.9189
245 NIS 0.9183
246 PRO 0.9183
247 PYC 0.9182
248 5MH 0.9182
249 MZG 0.9182
250 AX2 0.9178
251 P2D 0.9178
252 DUB 0.9173
253 6UA 0.9170
254 PRI 0.9170
255 HUI 0.9169
256 WDL 0.9164
257 2CM 0.9163
258 5Y9 0.9160
259 JBN 0.9154
260 3MH 0.9152
261 43M 0.9151
262 MWJ 0.9150
263 SMB 0.9147
264 4JO 0.9146
265 2YU 0.9143
266 MMU 0.9143
267 5AN 0.9133
268 HY3 0.9133
269 IUR 0.9132
270 MEU 0.9132
271 3AY 0.9131
272 ABA 0.9130
273 2RA 0.9128
274 03W 0.9128
275 0R0 0.9125
276 5JC 0.9122
277 0TR 0.9121
278 XYS 0.9120
279 THR 0.9120
280 5ZE 0.9119
281 GBD 0.9117
282 QOS 0.9110
283 DCY 0.9104
284 GAG 0.9103
285 BEN 0.9103
286 13X 0.9101
287 JZ9 0.9100
288 A3B 0.9099
289 DBB 0.9099
290 2PC 0.9095
291 TZC 0.9094
292 MLT 0.9091
293 1XX 0.9090
294 1DU 0.9090
295 BEZ 0.9089
296 5AC 0.9088
297 NCM 0.9087
298 NEQ 0.9087
299 ALO 0.9086
300 2ZX 0.9085
301 3GR 0.9085
302 OHG 0.9078
303 NCA 0.9073
304 265 0.9070
305 GOA 0.9070
306 23W 0.9069
307 DE2 0.9069
308 LXC 0.9068
309 TP5 0.9065
310 Y8I 0.9059
311 BR8 0.9058
312 286 0.9058
313 AHR 0.9054
314 NBZ 0.9050
315 TLD 0.9048
316 GLV 0.9047
317 MZW 0.9047
318 JAB 0.9045
319 2HA 0.9044
320 HBA 0.9041
321 2DR 0.9041
322 192 0.9038
323 YCP 0.9037
324 JZ1 0.9036
325 ERH 0.9029
326 PZA 0.9026
327 SMV 0.9023
328 ALQ 0.9023
329 TFB 0.9022
330 94N 0.9019
331 NIO 0.9018
332 RIP 0.9018
333 FAH 0.9015
334 6PC 0.9015
335 273 0.9012
336 39J 0.9008
337 7CZ 0.9002
338 C2A 0.9002
339 ADE 0.8996
340 BAM 0.8995
341 AKR 0.8995
342 RIB 0.8995
343 HBS 0.8990
344 9X7 0.8989
345 LDU 0.8988
346 VGL 0.8987
347 HPA 0.8985
348 HAE 0.8982
349 BP9 0.8980
350 9TY 0.8977
351 GXV 0.8971
352 BUA 0.8971
353 NHY 0.8963
354 C21 0.8961
355 6MP 0.8960
356 9DA 0.8956
357 0MK 0.8952
358 AKB 0.8950
359 BP1 0.8948
360 7HP 0.8948
361 PM6 0.8947
362 ES4 0.8944
363 4VP 0.8942
364 GLY 0.8942
365 M58 0.8941
366 EGD 0.8940
367 R2B 0.8939
368 T2C 0.8937
369 SS2 0.8935
370 NTN 0.8934
371 BAE 0.8933
372 FLA 0.8933
373 MGX 0.8930
374 9HX 0.8926
375 1AB 0.8925
376 60P 0.8924
377 LER 0.8924
378 JIF 0.8923
379 SAR 0.8923
380 UNU 0.8923
381 C2N 0.8923
382 F50 0.8919
383 NIE 0.8916
384 JZ5 0.8915
385 10L 0.8914
386 NMU 0.8914
387 64K 0.8912
388 FUC 0.8911
389 EDG 0.8911
390 PPI 0.8910
391 CHT 0.8910
392 IT2 0.8908
393 PHB 0.8906
394 MAE 0.8901
395 23A 0.8900
396 QSC 0.8899
397 PZO 0.8898
398 DAB 0.8898
399 7WA 0.8898
400 R1X 0.8896
401 4JL 0.8896
402 ARB 0.8894
403 AGU 0.8893
404 F3V 0.8893
405 CP 0.8893
406 TF4 0.8888
407 AAE 0.8888
408 FUL 0.8887
409 TRI 0.8886
410 DPR 0.8884
411 IMD 0.8883
412 IFM 0.8882
413 HVB 0.8881
414 PAE 0.8880
415 ARA 0.8878
416 47J 0.8878
417 61G 0.8874
418 4XR 0.8874
419 HSE 0.8873
420 TCZ 0.8871
421 IMR 0.8871
422 BTE 0.8870
423 C2B 0.8866
424 BU4 0.8863
425 PCA 0.8858
426 H8N 0.8857
427 BUQ 0.8857
428 270 0.8857
429 2A1 0.8857
430 HUH 0.8853
431 O7U 0.8851
432 AC0 0.8850
433 FBA 0.8850
434 7MH 0.8849
435 SWD 0.8843
436 LMR 0.8843
437 2HE 0.8841
438 IQ0 0.8829
439 DFB 0.8829
440 AOA 0.8827
441 1WD 0.8825
442 YTB 0.8823
443 ASP 0.8820
444 MRY 0.8820
445 SS1 0.8817
446 HBR 0.8813
447 JBE 0.8806
448 FW5 0.8806
449 SAL 0.8804
450 DTL 0.8802
451 P92 0.8801
452 JFD 0.8801
453 SEJ 0.8800
454 DFU 0.8799
455 4JM 0.8797
456 F05 0.8792
457 35C 0.8789
458 PBC 0.8787
459 T6C 0.8787
460 ITN 0.8786
461 CRN 0.8785
462 PRS 0.8784
463 OAA 0.8784
464 M2H 0.8783
465 KYD 0.8782
466 F81 0.8781
467 2MI 0.8781
468 AZF 0.8779
469 3Z7 0.8777
470 R3W 0.8776
471 RUU 0.8775
472 3HR 0.8773
473 AX7 0.8768
474 6HQ 0.8763
475 51F 0.8763
476 BZX 0.8759
477 TAY 0.8757
478 HCS 0.8755
479 IP0 0.8751
480 P3K 0.8749
481 HLR 0.8749
482 9EW 0.8744
483 BNS 0.8744
484 BMD 0.8743
485 CIZ 0.8743
486 8NY 0.8740
487 NMJ 0.8739
488 3U4 0.8739
489 6AI 0.8738
490 VNJ 0.8737
491 OXZ 0.8736
492 H4N 0.8734
493 9YL 0.8731
494 SSN 0.8730
495 SVN 0.8729
496 FAN 0.8724
497 3XX 0.8723
498 4SV 0.8721
499 FK1 0.8715
500 BE2 0.8715
501 ETF 0.8713
502 PBE 0.8712
503 RSO 0.8711
504 ABE 0.8710
505 ES9 0.8710
506 HSM 0.8709
507 QUZ 0.8705
508 TSZ 0.8704
509 5MI 0.8702
510 ATO 0.8701
511 3HL 0.8701
512 DTU 0.8701
513 FUF 0.8700
514 SIN 0.8691
515 5MB 0.8688
516 69O 0.8684
517 ZZT 0.8684
518 5H1 0.8681
519 PPF 0.8678
520 NPY 0.8677
521 2K4 0.8676
522 ES6 0.8676
523 FYU 0.8675
524 HYP 0.8675
525 1DQ 0.8674
526 HLT 0.8671
527 11S 0.8669
528 0RW 0.8667
529 8H8 0.8667
530 14O 0.8665
531 150 0.8665
532 F60 0.8664
533 14J 0.8662
534 TBP 0.8661
535 AGK 0.8660
536 PXO 0.8659
537 CEE 0.8658
538 1WG 0.8645
539 HV2 0.8640
540 3SK 0.8639
541 FCN 0.8635
542 ASN 0.8630
543 J3K 0.8630
544 ITU 0.8630
545 FJO 0.8628
546 HMH 0.8623
547 1DW 0.8619
548 271 0.8617
549 2CQ 0.8616
550 KOJ 0.8614
551 JZ7 0.8613
552 45C 0.8613
553 F4Z 0.8612
554 H76 0.8607
555 260 0.8606
556 PAV 0.8601
557 S76 0.8599
558 GIF 0.8597
559 SGL 0.8594
560 JKE 0.8592
561 PEL 0.8592
562 ALF 0.8590
563 MRZ 0.8590
564 ABV 0.8587
565 BRP 0.8573
566 Z6J 0.8562
567 7WV 0.8561
568 FCA 0.8560
569 TC7 0.8556
570 4ZC 0.8548
571 PEA 0.8538
572 ADK 0.8536
573 2CK 0.8525
574 HX3 0.8519
Ligand no: 2; Ligand: PLI; Similar ligands found: 68
No: Ligand Similarity coefficient
1 F0G 0.9973
2 PP3 0.9924
3 PDA 0.9914
4 P1T 0.9865
5 5PA 0.9837
6 0JO 0.9787
7 PLG 0.9743
8 AN7 0.9742
9 GLY PLP 0.9731
10 PLP GLY 0.9718
11 LCS 0.9715
12 4LM 0.9647
13 KOU 0.9643
14 DCS 0.9586
15 PLS 0.9519
16 L7N 0.9509
17 C6P 0.9499
18 SER PLP 0.9405
19 PDD 0.9385
20 PLP SER 0.9382
21 EPC 0.9376
22 EVM 0.9368
23 OJQ 0.9360
24 PMH 0.9353
25 7TS 0.9318
26 IN5 0.9317
27 PLP AOA 0.9316
28 IK2 0.9316
29 FOO 0.9312
30 PLP ALO 0.9283
31 PLP CYS 0.9222
32 CKT 0.9169
33 TLP 0.9120
34 PY5 0.9052
35 PLP 2TL 0.9036
36 3LM 0.9036
37 MPM 0.9027
38 7XF 0.9019
39 PSZ 0.8924
40 2BO 0.8890
41 MET PLP 0.8874
42 PLP MET 0.8862
43 07U 0.8843
44 PY6 0.8830
45 ILP 0.8800
46 6DF 0.8797
47 7CU 0.8790
48 2BK 0.8788
49 PLP PUT 0.8734
50 PPD 0.8722
51 FEV 0.8720
52 66P 0.8715
53 ASP PLP 0.8696
54 KET 0.8668
55 PLP 2KZ 0.8667
56 HCP 0.8660
57 855 0.8645
58 PLP 2ML 0.8637
59 G16 0.8634
60 8HH 0.8625
61 UI2 0.8625
62 EAR 0.8624
63 LF5 0.8616
64 IRG 0.8610
65 AO6 0.8609
66 DUK 0.8594
67 SER A2G 0.8560
68 9KQ 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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