Receptor
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLR B:501;
 Valid;
 none;
 submit data
233.158 C8 H12 N O5 P Cc1c(...
PLP SEP A:501;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4QYS - PLP SEP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QYS - PLP SEP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLR; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 PLR 1 1
2 PLP 0.58 0.895833
3 GT1 0.576923 0.846154
4 PXP 0.568627 0.843137
5 PZP 0.568627 0.86
6 PMP 0.557692 0.781818
7 P0P 0.557692 0.895833
8 EPC 0.47541 0.88
9 AN7 0.47541 0.86
10 PLG 0.467742 0.704918
11 EXT 0.467742 0.781818
12 FOO 0.467742 0.796296
13 IN5 0.467742 0.803571
14 TLP 0.454545 0.745763
15 2BO 0.454545 0.745763
16 2BK 0.454545 0.745763
17 4LM 0.453125 0.8
18 0JO 0.453125 0.754386
19 F0G 0.446154 0.846154
20 PP3 0.446154 0.775862
21 PDD 0.446154 0.775862
22 PDA 0.446154 0.775862
23 MPM 0.446154 0.830189
24 P1T 0.446154 0.671875
25 PY5 0.441176 0.6875
26 PLA 0.441176 0.714286
27 33P 0.439394 0.758621
28 CKT 0.439394 0.716667
29 FEV 0.439394 0.785714
30 KOU 0.439394 0.754386
31 IK2 0.439394 0.671875
32 PMH 0.432836 0.605634
33 PLS 0.432836 0.704918
34 HCP 0.432836 0.754386
35 5PA 0.432836 0.671875
36 P3D 0.432836 0.716667
37 EVM 0.432836 0.741379
38 ILP 0.428571 0.721311
39 PGU 0.428571 0.68254
40 PDG 0.428571 0.68254
41 7XF 0.428571 0.68254
42 PPD 0.426471 0.704918
43 C6P 0.426471 0.704918
44 MP5 0.425926 0.678571
45 LPI 0.422535 0.681818
46 QLP 0.422535 0.641791
47 PY6 0.416667 0.692308
48 PL6 0.414286 0.767857
49 6DF 0.414286 0.862745
50 PLP PMP 0.413793 0.732143
51 PXG 0.413333 0.704918
52 N5F 0.410959 0.671875
53 ORX 0.410959 0.671875
54 Z98 0.408451 0.704918
55 CBA 0.408451 0.68254
56 PFM 0.408451 0.754386
57 FEJ 0.408451 0.8
58 P89 0.407895 0.725806
59 PE1 0.405405 0.671875
60 PL2 0.402778 0.661538
61 PMG 0.402778 0.692308
Ligand no: 2; Ligand: PLP SEP; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: PLR; Similar ligands found: 510
No: Ligand Similarity coefficient
1 X04 0.9695
2 G6P 0.9675
3 GLP 0.9641
4 4R1 0.9614
5 BG6 0.9608
6 3LJ 0.9534
7 1QV 0.9490
8 6HP 0.9411
9 F1P 0.9400
10 A6P 0.9397
11 5WN 0.9366
12 L21 0.9346
13 YF3 0.9342
14 N2M 0.9335
15 NAG 0.9324
16 STT 0.9324
17 DHC 0.9296
18 QIF 0.9293
19 NPL 0.9290
20 BGP 0.9271
21 RES 0.9249
22 DEZ 0.9249
23 5OO 0.9244
24 M6P 0.9241
25 CFA 0.9228
26 F1X 0.9225
27 FER 0.9223
28 F5C 0.9212
29 SYE 0.9211
30 ABF 0.9205
31 A5P 0.9204
32 P2L 0.9204
33 F6P 0.9200
34 EYY 0.9180
35 IOS 0.9178
36 F06 0.9176
37 IOP 0.9176
38 RP3 0.9164
39 D6G 0.9163
40 ZEC 0.9162
41 TU0 0.9161
42 HC4 0.9147
43 M6D 0.9136
44 NFM 0.9134
45 LIP 0.9127
46 DAH 0.9124
47 EVF 0.9123
48 P7Y 0.9117
49 RP5 0.9109
50 KLV 0.9108
51 8U3 0.9107
52 4WF 0.9098
53 DHY 0.9094
54 ZIP 0.9087
55 HSX 0.9087
56 MMS 0.9086
57 2HC 0.9085
58 EYV 0.9084
59 QMS 0.9083
60 IYR 0.9082
61 EUH 0.9078
62 QH3 0.9078
63 SBK 0.9076
64 GZV 0.9076
65 TRP 0.9074
66 3D3 0.9072
67 HPP 0.9070
68 B41 0.9066
69 GO8 0.9065
70 N7I 0.9061
71 S0W 0.9057
72 505 0.9057
73 P80 0.9052
74 TB8 0.9052
75 2FX 0.9048
76 EYJ 0.9043
77 57O 0.9043
78 HWD 0.9041
79 X1P 0.9041
80 YOF 0.9039
81 9BF 0.9038
82 IAC 0.9038
83 AMR 0.9037
84 657 0.9036
85 FPL 0.9035
86 TMG 0.9034
87 GB4 0.9034
88 M3Q 0.9034
89 N91 0.9029
90 MJ5 0.9029
91 FWD 0.9028
92 ZON 0.9018
93 KYN 0.9014
94 I2E 0.9010
95 Y3L 0.9010
96 XCG 0.9008
97 MXD 0.9008
98 7PJ 0.9006
99 9F8 0.9003
100 MPP 0.9001
101 61M 0.8999
102 AHC 0.8997
103 JOV 0.8997
104 D8Q 0.8997
105 IPD 0.8996
106 363 0.8996
107 5RP 0.8995
108 CH8 0.8993
109 51Y 0.8992
110 PNP 0.8991
111 EUE 0.8990
112 LVD 0.8990
113 TA6 0.8990
114 6J5 0.8986
115 F52 0.8982
116 TZP 0.8982
117 4FE 0.8981
118 ARP 0.8979
119 STV 0.8979
120 6N4 0.8975
121 MD6 0.8973
122 P81 0.8973
123 9VQ 0.8972
124 ZEZ 0.8970
125 NAL 0.8968
126 TYR 0.8968
127 ENO 0.8967
128 CMU 0.8967
129 CLU 0.8963
130 1BW 0.8961
131 AAN 0.8959
132 BIO 0.8959
133 BL0 0.8957
134 4BX 0.8956
135 WV7 0.8955
136 LSQ 0.8955
137 CTE 0.8954
138 BY5 0.8954
139 N1E 0.8950
140 LTN 0.8948
141 E9S 0.8948
142 DTE 0.8947
143 3N1 0.8946
144 3VX 0.8945
145 4Z9 0.8944
146 HBI 0.8944
147 S24 0.8944
148 SJK 0.8941
149 MES 0.8939
150 QIV 0.8938
151 HXY 0.8936
152 CWD 0.8935
153 TLM 0.8933
154 WA2 0.8931
155 PYU 0.8930
156 JPQ 0.8929
157 H35 0.8929
158 SG2 0.8928
159 DTY 0.8926
160 2LT 0.8920
161 CHQ 0.8919
162 ALE 0.8918
163 ITW 0.8915
164 FT6 0.8914
165 R5P 0.8911
166 R52 0.8911
167 TSR 0.8910
168 TCA 0.8908
169 0QW 0.8907
170 TYE 0.8907
171 NPA 0.8906
172 S7G 0.8906
173 DBS 0.8904
174 F90 0.8903
175 4Z1 0.8901
176 TOM 0.8898
177 TOH 0.8898
178 TZM 0.8897
179 CIY 0.8896
180 4NS 0.8895
181 MUX 0.8894
182 535 0.8893
183 BWD 0.8892
184 XYP XIF 0.8892
185 XIF XYP 0.8892
186 YIE 0.8889
187 DTR 0.8889
188 4NP 0.8889
189 1PS 0.8889
190 A4V 0.8885
191 3IL 0.8884
192 C53 0.8882
193 GJK 0.8882
194 GXG 0.8880
195 TNX 0.8878
196 CXH 0.8878
197 H4B 0.8876
198 2O8 0.8875
199 TYC 0.8874
200 4TP 0.8874
201 Q9P 0.8873
202 2VQ 0.8873
203 3SU 0.8872
204 8MP 0.8871
205 PPT 0.8871
206 3C4 0.8871
207 PBA 0.8869
208 6ZX 0.8869
209 ZEA 0.8869
210 2UB 0.8869
211 848 0.8868
212 4MB 0.8865
213 GZ2 0.8865
214 2K8 0.8863
215 5O6 0.8862
216 IWD 0.8860
217 E4P 0.8859
218 6Q3 0.8859
219 ZZ2 0.8858
220 H2B 0.8852
221 XIZ 0.8852
222 NHT 0.8851
223 2JJ 0.8851
224 SKF 0.8849
225 HA6 0.8849
226 QUB 0.8847
227 7ZL 0.8845
228 0A1 0.8845
229 B5A 0.8843
230 ONZ 0.8843
231 5TO 0.8842
232 D1Y 0.8842
233 YX1 0.8841
234 HCI 0.8841
235 CUH 0.8839
236 NQH 0.8838
237 6C9 0.8838
238 HPT 0.8838
239 YIP 0.8837
240 3D8 0.8837
241 4OG 0.8837
242 S3C 0.8836
243 C82 0.8835
244 NIY 0.8834
245 STZ 0.8833
246 APS 0.8830
247 0FR 0.8830
248 BQ2 0.8828
249 SOJ 0.8827
250 HJH 0.8827
251 96Z 0.8826
252 GRF 0.8825
253 3Y7 0.8824
254 C0W 0.8823
255 I4D 0.8821
256 X48 0.8819
257 TL6 0.8818
258 O2Y 0.8818
259 MW5 0.8818
260 RNK 0.8817
261 5SP 0.8816
262 C4E 0.8816
263 3IP 0.8815
264 EQA 0.8815
265 EXG 0.8813
266 E9P 0.8812
267 TLG 0.8812
268 5O5 0.8811
269 YIH 0.8811
270 UQ1 0.8811
271 4BF 0.8810
272 J4K 0.8809
273 ALN 0.8807
274 CPW 0.8805
275 KF5 0.8805
276 PFF 0.8805
277 BP7 0.8805
278 0JD 0.8804
279 GNW 0.8803
280 LDP 0.8802
281 BPY 0.8801
282 M02 0.8800
283 6C5 0.8800
284 K82 0.8799
285 2KU 0.8798
286 SB9 0.8798
287 D9Z 0.8798
288 G1P 0.8796
289 4KR 0.8792
290 EXR 0.8790
291 CGW 0.8789
292 DPN 0.8788
293 4AB 0.8786
294 RVE 0.8785
295 PHE 0.8784
296 PPY 0.8784
297 AC2 0.8783
298 J0Z 0.8779
299 327 0.8779
300 ZHA 0.8779
301 XYP XYP 0.8778
302 PVQ 0.8777
303 6DP 0.8777
304 DDU 0.8773
305 BDI 0.8773
306 QUS 0.8771
307 XQI 0.8771
308 3L1 0.8770
309 H4E 0.8770
310 CC5 0.8770
311 833 0.8770
312 EGR 0.8768
313 AZY 0.8768
314 TR7 0.8767
315 NVU 0.8767
316 EQW 0.8765
317 14W 0.8765
318 N2Y 0.8764
319 S8G 0.8761
320 PHI 0.8760
321 GXD 0.8759
322 3XH 0.8759
323 PBN 0.8759
324 36M 0.8758
325 NPX 0.8758
326 YZM 0.8757
327 HHV 0.8756
328 YTX 0.8756
329 5GT 0.8755
330 FUZ 0.8755
331 7AP 0.8755
332 4FP 0.8754
333 CX4 0.8754
334 DER 0.8753
335 SB7 0.8753
336 1A7 0.8752
337 GI1 0.8752
338 PO6 0.8752
339 0XR 0.8751
340 5WS 0.8749
341 QME 0.8749
342 42J 0.8749
343 KWB 0.8748
344 NGS 0.8748
345 NOK 0.8748
346 1FD 0.8748
347 7MX 0.8747
348 0J5 0.8746
349 PRO GLY 0.8746
350 X0T 0.8743
351 GHQ 0.8743
352 NFA 0.8742
353 3IB 0.8740
354 P93 0.8738
355 0F3 0.8735
356 MUR 0.8735
357 3M8 0.8733
358 92O 0.8731
359 8XL 0.8729
360 GC3 0.8729
361 EXL 0.8729
362 BPW 0.8729
363 GB5 0.8728
364 I59 0.8728
365 8EU 0.8727
366 GA2 0.8726
367 PW1 0.8723
368 CUQ 0.8723
369 9E3 0.8721
370 NBV 0.8721
371 ARG 0.8721
372 HX8 0.8720
373 JYT 0.8719
374 DUR 0.8718
375 HLP 0.8718
376 PE2 0.8717
377 LJ4 0.8717
378 F6R 0.8717
379 M6H 0.8715
380 MBP 0.8714
381 KG1 0.8714
382 33S 0.8713
383 ISA 0.8713
384 ZIQ 0.8713
385 3RI 0.8710
386 3D1 0.8706
387 FCW 0.8706
388 PMM 0.8705
389 S0F 0.8704
390 M5E 0.8703
391 BGN 0.8703
392 Z25 0.8702
393 YPN 0.8702
394 JXK 0.8700
395 GWM 0.8699
396 PVK 0.8698
397 NTF 0.8694
398 B4O 0.8694
399 5AD 0.8694
400 PPN 0.8693
401 92G 0.8693
402 NCV 0.8692
403 TSS 0.8691
404 RE4 0.8691
405 BHS 0.8687
406 1X4 0.8687
407 78U 0.8685
408 6DQ 0.8685
409 AJD 0.8683
410 2L1 0.8682
411 OUB 0.8682
412 263 0.8681
413 S2C 0.8679
414 HF2 0.8679
415 N9J 0.8679
416 NFZ 0.8677
417 ZYQ 0.8677
418 NGA 0.8676
419 86L 0.8676
420 B61 0.8673
421 NEU 0.8673
422 4I8 0.8671
423 ATX 0.8670
424 NPS 0.8668
425 BM3 0.8665
426 DX5 0.8664
427 AOY 0.8663
428 GI3 0.8662
429 9W5 0.8662
430 TLE 0.8662
431 12R 0.8661
432 DI6 0.8660
433 MUK 0.8659
434 MQB 0.8659
435 RQD 0.8657
436 1BN 0.8657
437 S7D 0.8652
438 UA5 0.8652
439 LNR 0.8651
440 6HO 0.8645
441 56D 0.8643
442 3AK 0.8643
443 3EB 0.8642
444 FK8 0.8641
445 5OY 0.8638
446 H7Y 0.8638
447 CG 0.8638
448 EPE 0.8636
449 6L6 0.8635
450 1L5 0.8635
451 A7H 0.8633
452 5F1 0.8631
453 52F 0.8630
454 5WM 0.8629
455 THM 0.8628
456 XI7 0.8628
457 27K 0.8625
458 Q5M 0.8624
459 67Y 0.8623
460 GFP 0.8623
461 3B4 0.8622
462 B23 0.8622
463 GI4 0.8621
464 DCN 0.8619
465 A6H 0.8619
466 ZYC 0.8619
467 PH3 0.8617
468 6J9 0.8616
469 SX2 0.8602
470 NEO 0.8601
471 GC2 0.8600
472 1OS 0.8598
473 2P3 0.8598
474 FNA 0.8597
475 16G 0.8597
476 3G3 0.8597
477 MPU 0.8595
478 EV3 0.8594
479 2JX 0.8590
480 4AU 0.8588
481 LR2 0.8584
482 14Z 0.8582
483 TXW 0.8582
484 SLY 0.8581
485 R9J 0.8576
486 6FG 0.8573
487 JY2 0.8571
488 S7A 0.8570
489 5JT 0.8569
490 FCD 0.8569
491 11X 0.8569
492 BC3 0.8569
493 TJM 0.8568
494 DJN 0.8564
495 2FY 0.8561
496 3QO 0.8558
497 1YO 0.8552
498 YI6 0.8550
499 BRH 0.8544
500 ERZ 0.8537
501 IPO 0.8536
502 5PV 0.8535
503 K80 0.8534
504 K68 0.8527
505 TL5 0.8524
506 P9E 0.8524
507 AEH 0.8514
508 531 0.8511
509 BVS 0.8508
510 ZYV 0.8507
Ligand no: 2; Ligand: PLP SEP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 PLP SEP 1.0000
2 PLS 0.8732
3 ILP 0.8717
4 SER PLP 0.8636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QYS; Ligand: PLR; 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: 4qys.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QYS; Ligand: PLP SEP; 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: 4qys.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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