Receptor
PDB id Resolution Class Description Source Keywords
2X68 2.13 Å NON-ENZYME: OTHER THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITR BIOSYNTHESIS PATHWAY), 7-CL-L-TRYPTOPHAN AND CYANIDE PSEUDOMONAS FLUORESCENS BIOSYNTHETIC PROTEIN INDOLAMINE/TRYPTOPHAN DIOXYGENASE SUPE
Ref.: THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITRIN BIOSYNTHESIS PATHWAY), TRYPTOPHAN AND YIELDS NEW MECHANISTIC INSIGHTS INTO THE INDOLAMINE DIOXYGENASE SUPERFAMILY. J.BIOL.CHEM. V. 285 21126 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTE A:1360;
Valid;
none;
Ka = 21000 M^-1
238.67 C11 H11 Cl N2 O2 c1cc2...
CYN A:1361;
Invalid;
none;
submit data
26.017 C N [C-]#...
HEM A:1359;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:1362;
A:1363;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X68 2.13 Å NON-ENZYME: OTHER THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITR BIOSYNTHESIS PATHWAY), 7-CL-L-TRYPTOPHAN AND CYANIDE PSEUDOMONAS FLUORESCENS BIOSYNTHETIC PROTEIN INDOLAMINE/TRYPTOPHAN DIOXYGENASE SUPE
Ref.: THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITRIN BIOSYNTHESIS PATHWAY), TRYPTOPHAN AND YIELDS NEW MECHANISTIC INSIGHTS INTO THE INDOLAMINE DIOXYGENASE SUPERFAMILY. J.BIOL.CHEM. V. 285 21126 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CTE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 CTE 1 1
2 DTE 1 1
3 TRP 0.467742 0.888889
4 DTR 0.467742 0.888889
5 FT6 0.402985 0.945946
Similar Ligands (3D)
Ligand no: 1; Ligand: CTE; Similar ligands found: 702
No: Ligand Similarity coefficient
1 ITW 0.9736
2 96Z 0.9654
3 3IL 0.9641
4 4OG 0.9590
5 NIY 0.9554
6 LTN 0.9536
7 YOF 0.9504
8 DAH 0.9503
9 4Z9 0.9490
10 EXL 0.9487
11 IOP 0.9483
12 FWD 0.9478
13 TR7 0.9470
14 CWD 0.9463
15 ARP 0.9446
16 ZIQ 0.9444
17 9BF 0.9430
18 92O 0.9427
19 NAL 0.9418
20 MMS 0.9411
21 2UD 0.9407
22 ALN 0.9401
23 APS 0.9398
24 BWD 0.9392
25 3SU 0.9354
26 B5A 0.9347
27 DCF 0.9344
28 IWD 0.9342
29 RVE 0.9338
30 H4B 0.9336
31 AC2 0.9330
32 3IB 0.9324
33 FER 0.9315
34 CC5 0.9307
35 IYR 0.9301
36 EXR 0.9296
37 N2M 0.9296
38 5WN 0.9289
39 GZV 0.9282
40 PVQ 0.9277
41 PVK 0.9274
42 OUB 0.9274
43 NWD 0.9269
44 RCM 0.9265
45 I2E 0.9262
46 3VX 0.9258
47 IOS 0.9251
48 3D1 0.9247
49 MDR 0.9245
50 E9S 0.9234
51 2LT 0.9233
52 KYN 0.9230
53 CGW 0.9229
54 7AP 0.9222
55 7EH 0.9221
56 B41 0.9221
57 2FD 0.9218
58 HWD 0.9215
59 QH3 0.9211
60 SG2 0.9210
61 DBS 0.9207
62 7D7 0.9206
63 9F8 0.9204
64 9UL 0.9200
65 GNG 0.9200
66 ZON 0.9199
67 8Y7 0.9198
68 H2B 0.9197
69 CL9 0.9195
70 6HO 0.9190
71 5AD 0.9179
72 GA2 0.9177
73 CPW 0.9176
74 X0T 0.9173
75 MJ5 0.9171
76 EYY 0.9169
77 BIO 0.9168
78 AZY 0.9164
79 JYW 0.9159
80 BP7 0.9154
81 THM 0.9153
82 78U 0.9153
83 MPP 0.9152
84 0DN 0.9150
85 JXT 0.9149
86 H7S 0.9148
87 PLP 0.9144
88 ZEC 0.9141
89 0GA 0.9140
90 KWB 0.9140
91 ETV 0.9133
92 M3Q 0.9132
93 8XL 0.9132
94 DHC 0.9131
95 TSR 0.9130
96 HBI 0.9129
97 ADN 0.9125
98 JYT 0.9124
99 4AB 0.9121
100 JY2 0.9121
101 3DT 0.9119
102 IAC 0.9118
103 EXG 0.9117
104 FPL 0.9116
105 5F1 0.9114
106 88R 0.9113
107 BQ2 0.9111
108 3AD 0.9107
109 B86 0.9106
110 BHS 0.9105
111 3D3 0.9105
112 BC3 0.9104
113 NVU 0.9102
114 NEU 0.9102
115 PMP 0.9100
116 G6P 0.9098
117 6C9 0.9098
118 5BT 0.9098
119 X48 0.9097
120 MQB 0.9095
121 S0G 0.9093
122 MPU 0.9093
123 JXQ 0.9090
124 3VW 0.9085
125 5I5 0.9081
126 QMS 0.9079
127 N91 0.9068
128 5JT 0.9063
129 M5H 0.9062
130 CH8 0.9062
131 JYK 0.9060
132 4BX 0.9054
133 7L4 0.9050
134 0A1 0.9049
135 WV7 0.9045
136 HWH 0.9043
137 ZIP 0.9042
138 N7I 0.9041
139 JA3 0.9041
140 LTT 0.9040
141 GJK 0.9039
142 4WF 0.9039
143 F5C 0.9039
144 1Q4 0.9038
145 4AF 0.9037
146 NPA 0.9036
147 TYR 0.9034
148 BPY 0.9033
149 XIF XYP 0.9032
150 0FR 0.9031
151 JZA 0.9031
152 XYP XIF 0.9028
153 NOS 0.9027
154 ASE 0.9027
155 IMH 0.9022
156 2GQ 0.9021
157 H35 0.9020
158 AJ4 0.9017
159 AMR 0.9015
160 3L1 0.9015
161 NEO 0.9012
162 SYE 0.9010
163 EVF 0.9010
164 S7G 0.9009
165 N1E 0.9008
166 KF5 0.9008
167 LJ3 0.9006
168 TRF 0.9005
169 CDY 0.9004
170 ARJ 0.9004
171 TBN 0.9002
172 L21 0.9001
173 S8G 0.9001
174 PE2 0.9000
175 ZSP 0.8999
176 ENO 0.8998
177 DEW 0.8997
178 2KU 0.8995
179 MD6 0.8993
180 SLY 0.8991
181 XCG 0.8990
182 XYA 0.8990
183 MP5 0.8989
184 4R1 0.8988
185 EV2 0.8988
186 LVY 0.8987
187 GNW 0.8986
188 6ZW 0.8986
189 SY4 0.8984
190 FMC 0.8983
191 QIV 0.8983
192 BG6 0.8981
193 GO8 0.8980
194 D8Q 0.8979
195 P2L 0.8978
196 HRM 0.8978
197 0SY 0.8977
198 MQG 0.8977
199 DDU 0.8976
200 EYJ 0.8975
201 FHC 0.8973
202 11X 0.8973
203 SKF 0.8972
204 BB4 0.8969
205 DCZ 0.8968
206 UA2 0.8968
207 2FX 0.8967
208 DE7 0.8966
209 FTV 0.8964
210 DUR 0.8964
211 848 0.8962
212 TYC 0.8959
213 CFE 0.8958
214 22L 0.8956
215 EQA 0.8955
216 PLR 0.8954
217 8U3 0.8953
218 6DP 0.8952
219 C0W 0.8952
220 TMG 0.8951
221 X04 0.8950
222 2JX 0.8949
223 363 0.8948
224 RAB 0.8948
225 D1Y 0.8948
226 V15 0.8946
227 6HP 0.8946
228 KMY 0.8946
229 XDE 0.8946
230 ALE 0.8946
231 PFF 0.8946
232 5WU 0.8945
233 C4E 0.8945
234 6L6 0.8944
235 51Y 0.8942
236 JOV 0.8942
237 Q5M 0.8942
238 3Y7 0.8941
239 3EB 0.8940
240 M02 0.8940
241 7PS 0.8939
242 A5P 0.8938
243 S0D 0.8936
244 0OK 0.8936
245 AX5 0.8935
246 XFE 0.8935
247 8HG 0.8935
248 2DL 0.8935
249 CCV 0.8935
250 CEG 0.8930
251 5CD 0.8928
252 QMR 0.8928
253 1QV 0.8927
254 NOC 0.8926
255 LJ4 0.8926
256 CHQ 0.8923
257 2K8 0.8921
258 3IP 0.8920
259 A4V 0.8919
260 A 0.8918
261 DTY 0.8916
262 ZEZ 0.8916
263 GXG 0.8914
264 CX4 0.8912
265 FMB 0.8909
266 XEN 0.8906
267 BGP 0.8905
268 XYP XYP 0.8905
269 5B2 0.8905
270 7PJ 0.8904
271 5ER 0.8904
272 JO5 0.8901
273 DHY 0.8901
274 ZRK 0.8899
275 ZHA 0.8897
276 SBK 0.8897
277 9DI 0.8896
278 CG 0.8895
279 RE4 0.8895
280 PW1 0.8895
281 1VK 0.8895
282 GLP 0.8894
283 XTS 0.8894
284 PXP 0.8894
285 4CF 0.8893
286 NLA 0.8893
287 XDL XYP 0.8889
288 XIL 0.8889
289 I59 0.8889
290 4GU 0.8888
291 B61 0.8888
292 4BF 0.8887
293 57O 0.8887
294 PPN 0.8886
295 5N5 0.8886
296 GMP 0.8884
297 IL5 0.8884
298 PYU 0.8884
299 61M 0.8884
300 YIP 0.8884
301 YE7 0.8883
302 LL1 0.8881
303 AD3 0.8880
304 BZQ 0.8878
305 EYV 0.8878
306 1DA 0.8876
307 TOH 0.8876
308 PUR 0.8875
309 NCV 0.8875
310 GXD 0.8874
311 A4D 0.8873
312 Q9P 0.8870
313 EXD 0.8870
314 BL0 0.8870
315 YF3 0.8868
316 5FD 0.8868
317 Y3L 0.8867
318 M6P 0.8867
319 PRH 0.8866
320 6J9 0.8866
321 CMU 0.8866
322 S3C 0.8865
323 CG8 0.8864
324 JXZ 0.8863
325 BGU 0.8863
326 54X 0.8863
327 BGN 0.8861
328 8NB 0.8859
329 ISA 0.8857
330 2UB 0.8857
331 9FH 0.8856
332 FF2 0.8854
333 D9Z 0.8854
334 BY5 0.8853
335 67Y 0.8853
336 HPR 0.8853
337 4GP 0.8852
338 4NS 0.8851
339 DXK 0.8850
340 AP6 0.8850
341 4FF 0.8850
342 MAJ 0.8850
343 JXW 0.8843
344 WCU 0.8843
345 FCD 0.8843
346 3N1 0.8841
347 PHI 0.8841
348 MUX 0.8840
349 PMM 0.8839
350 GO2 0.8839
351 LLT 0.8838
352 PQT 0.8837
353 7FF 0.8836
354 FM1 0.8834
355 KLV 0.8834
356 XYP XDN 0.8834
357 NAG 0.8833
358 TSS 0.8833
359 8D6 0.8832
360 YE6 0.8831
361 5GT 0.8830
362 TAL 0.8829
363 RNK 0.8828
364 BRH 0.8827
365 EGR 0.8826
366 FM2 0.8825
367 NPL 0.8824
368 CLU 0.8824
369 NIP 0.8824
370 HA6 0.8823
371 2QU 0.8822
372 MW5 0.8822
373 EXX 0.8822
374 2WU 0.8822
375 SRO 0.8822
376 8RK 0.8822
377 LR8 0.8821
378 YTX 0.8820
379 5MD 0.8820
380 M01 0.8819
381 0OY 0.8819
382 TZM 0.8817
383 XQI 0.8817
384 IMG 0.8816
385 P0P 0.8816
386 5E5 0.8814
387 ET0 0.8811
388 B4O 0.8811
389 QUS 0.8810
390 TCL 0.8809
391 1BW 0.8807
392 PZP 0.8805
393 2FA 0.8805
394 5WT 0.8805
395 BZM 0.8805
396 0OL 0.8804
397 HLP 0.8804
398 FTU 0.8804
399 5ID 0.8803
400 0LH 0.8803
401 6C5 0.8803
402 Z25 0.8802
403 D6G 0.8801
404 HVE 0.8799
405 0J2 0.8797
406 3C4 0.8797
407 7MX 0.8797
408 R9J 0.8797
409 5UD 0.8796
410 EVO 0.8796
411 M6D 0.8795
412 3LJ 0.8793
413 TYE 0.8793
414 JYE 0.8791
415 S7D 0.8791
416 6J5 0.8791
417 CNI 0.8790
418 9E3 0.8790
419 PLP PMP 0.8790
420 6CR 0.8788
421 1QP 0.8788
422 RQD 0.8786
423 6FB 0.8786
424 3TC 0.8785
425 6Q3 0.8784
426 EKH 0.8783
427 PNP 0.8783
428 S98 0.8781
429 EUE 0.8781
430 BSA 0.8781
431 657 0.8781
432 B0K 0.8780
433 WLH 0.8778
434 JOB 0.8778
435 3D8 0.8778
436 X2M 0.8778
437 4CN 0.8777
438 4NP 0.8777
439 4CM 0.8777
440 JHY 0.8776
441 HJH 0.8775
442 MXD 0.8775
443 LR2 0.8774
444 F06 0.8774
445 XDN XYP 0.8773
446 ZME 0.8773
447 HSX 0.8772
448 4I8 0.8772
449 2O6 0.8772
450 54F 0.8769
451 8OX 0.8769
452 AH9 0.8767
453 FCW 0.8765
454 PPY 0.8764
455 STT 0.8762
456 GDL 0.8762
457 790 0.8761
458 15N 0.8761
459 AFX 0.8760
460 7ZL 0.8759
461 9VQ 0.8759
462 IPD 0.8758
463 5OF 0.8757
464 E9P 0.8757
465 78Y 0.8756
466 ZRL 0.8755
467 ONZ 0.8754
468 GNM 0.8754
469 S0E 0.8754
470 ZYV 0.8753
471 NFM 0.8752
472 LNR 0.8751
473 SJK 0.8750
474 27K 0.8750
475 78P 0.8750
476 JCZ 0.8749
477 2L2 0.8748
478 FQX 0.8748
479 MJW 0.8748
480 5M2 0.8748
481 W29 0.8747
482 PPT 0.8747
483 HPT 0.8746
484 NFK 0.8746
485 4B0 0.8744
486 LO1 0.8743
487 TJM 0.8743
488 2P3 0.8742
489 CXH 0.8741
490 V1T 0.8741
491 4XF 0.8741
492 PHE 0.8741
493 3VS 0.8740
494 FY8 0.8740
495 ANC 0.8740
496 8OB 0.8739
497 36E 0.8738
498 G1P 0.8738
499 TCR 0.8738
500 C0H 0.8737
501 BZE 0.8736
502 TU0 0.8734
503 3AK 0.8734
504 2JK 0.8734
505 OMD 0.8733
506 ALX 0.8733
507 S60 0.8733
508 PRL 0.8732
509 ZEA 0.8732
510 2L1 0.8731
511 JP2 0.8729
512 BBY 0.8727
513 P80 0.8727
514 AHC 0.8726
515 ZYC 0.8726
516 EUH 0.8726
517 4BY 0.8725
518 ENG 0.8724
519 Q9T 0.8724
520 E0O 0.8724
521 X0U 0.8723
522 MNP 0.8722
523 EF2 0.8721
524 NDG 0.8721
525 YO5 0.8721
526 HPP 0.8720
527 HA5 0.8720
528 CTN 0.8719
529 THU 0.8717
530 6MD 0.8717
531 QIF 0.8716
532 LDC 0.8715
533 9GP 0.8714
534 0JD 0.8714
535 URI 0.8713
536 BP3 0.8711
537 6FG 0.8710
538 92P 0.8710
539 M4E 0.8709
540 EV3 0.8708
541 XRS 0.8708
542 1ZC 0.8705
543 GC2 0.8705
544 GJP 0.8705
545 PUE 0.8705
546 RVD 0.8704
547 6QF 0.8703
548 S0W 0.8703
549 MTA 0.8702
550 4UO 0.8700
551 0OO 0.8699
552 YIH 0.8699
553 5O5 0.8699
554 FUZ 0.8699
555 IBM 0.8698
556 F1X 0.8695
557 N8Z 0.8695
558 X1P 0.8694
559 22T 0.8693
560 0XR 0.8692
561 1A5 0.8692
562 CSN 0.8690
563 MG7 0.8690
564 X6P 0.8689
565 WS7 0.8688
566 C9M 0.8686
567 E7S 0.8686
568 P9E 0.8686
569 ITE 0.8685
570 CFA 0.8685
571 ABF 0.8683
572 B21 0.8682
573 TA6 0.8682
574 TB8 0.8680
575 NTF 0.8680
576 28S 0.8680
577 AJG 0.8679
578 RP3 0.8678
579 DBM 0.8678
580 SLS 0.8677
581 AM4 0.8677
582 5TY 0.8676
583 S0F 0.8676
584 LIP 0.8674
585 3R4 0.8673
586 C53 0.8672
587 GZ2 0.8671
588 092 0.8670
589 NAR 0.8669
590 HNT 0.8668
591 0QV 0.8668
592 BNX 0.8666
593 428 0.8665
594 FHV 0.8665
595 THA 0.8665
596 HXY 0.8665
597 6FZ 0.8662
598 0J4 0.8662
599 TCC 0.8661
600 MUK 0.8661
601 8MP 0.8659
602 F90 0.8658
603 ZYQ 0.8658
604 0QW 0.8657
605 68A 0.8656
606 1BN 0.8654
607 EMU 0.8653
608 EQW 0.8653
609 8OE 0.8651
610 0J5 0.8650
611 26A 0.8648
612 YIE 0.8647
613 GI1 0.8644
614 4FP 0.8643
615 XYP XYS 0.8642
616 9ZE 0.8638
617 9PL 0.8638
618 8NX 0.8637
619 A6P 0.8634
620 VXX 0.8634
621 A5H 0.8633
622 Y0V 0.8633
623 5E4 0.8633
624 A2G 0.8630
625 JRB 0.8630
626 2D2 0.8628
627 HBO 0.8627
628 FZM 0.8625
629 5WS 0.8625
630 TLM 0.8625
631 4MB 0.8625
632 NPS 0.8623
633 H7Y 0.8623
634 VC3 0.8621
635 1PS 0.8621
636 GFP 0.8620
637 R4E 0.8619
638 M78 0.8618
639 QME 0.8616
640 J4K 0.8616
641 0QA 0.8616
642 1YO 0.8615
643 4LW 0.8615
644 SB7 0.8613
645 MTP 0.8612
646 5RP 0.8612
647 3VQ 0.8612
648 C2Y 0.8611
649 XYS XYP 0.8608
650 ML1 0.8605
651 4RU 0.8604
652 P7Y 0.8602
653 L3L 0.8602
654 DT9 0.8600
655 E7R 0.8600
656 5NB 0.8600
657 I4D 0.8599
658 9W5 0.8599
659 4ZD 0.8599
660 S24 0.8599
661 DPN 0.8597
662 36M 0.8592
663 4NZ 0.8592
664 39Z 0.8590
665 3ZB 0.8589
666 JVN 0.8589
667 KYA 0.8588
668 F02 0.8588
669 DY5 0.8587
670 NWW 0.8586
671 6GP 0.8585
672 NXB 0.8585
673 LDP 0.8580
674 RFZ 0.8579
675 AM1 0.8573
676 NGA 0.8572
677 SSY 0.8571
678 ESX 0.8571
679 H75 0.8570
680 M5E 0.8570
681 GF1 0.8568
682 CR1 0.8566
683 7QS 0.8562
684 42J 0.8560
685 T1N 0.8559
686 QUB 0.8559
687 R9Y 0.8558
688 3B4 0.8557
689 GB4 0.8557
690 NFA 0.8554
691 N2Y 0.8553
692 9KZ 0.8553
693 FSU 0.8549
694 BVA 0.8549
695 GNY 0.8548
696 6NZ 0.8543
697 UNJ 0.8537
698 BDI 0.8537
699 12T 0.8534
700 SAF 0.8518
701 0HY 0.8514
702 RLG 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X68; Ligand: CTE; 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: 2x68.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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