Receptor
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FT6 A:307;
Valid;
none;
submit data
222.216 C11 H11 F N2 O2 c1cc2...
HEM A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MN B:307;
B:308;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FT6; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FT6 1 1
2 TRP 0.561404 0.888889
3 DTR 0.561404 0.888889
4 LTN 0.409836 0.7
5 CTE 0.402985 0.945946
6 DTE 0.402985 0.945946
Similar Ligands (3D)
Ligand no: 1; Ligand: FT6; Similar ligands found: 560
No: Ligand Similarity coefficient
1 96Z 0.9695
2 3IL 0.9592
3 RSV 0.9490
4 AZY 0.9455
5 H4B 0.9452
6 FCW 0.9447
7 IOP 0.9439
8 NIY 0.9414
9 4OG 0.9414
10 NAL 0.9394
11 0DF 0.9368
12 BIO 0.9356
13 FPL 0.9356
14 WV7 0.9344
15 D1Y 0.9343
16 BHS 0.9325
17 9BF 0.9324
18 AVA 0.9320
19 TR7 0.9320
20 2UD 0.9318
21 2GQ 0.9310
22 F40 0.9307
23 MJ5 0.9307
24 EXL 0.9302
25 HBI 0.9297
26 4AB 0.9284
27 ZIQ 0.9280
28 B41 0.9278
29 7EH 0.9277
30 EXG 0.9271
31 0GA 0.9270
32 ITW 0.9258
33 2P3 0.9256
34 7AP 0.9251
35 H2B 0.9249
36 9F8 0.9248
37 EV2 0.9242
38 KP2 0.9241
39 LIG 0.9226
40 I2E 0.9226
41 EUH 0.9220
42 54E 0.9219
43 8RK 0.9215
44 AWE 0.9214
45 EV3 0.9209
46 7L4 0.9209
47 3SU 0.9208
48 PLP 0.9206
49 0UL 0.9198
50 0OK 0.9193
51 EUE 0.9191
52 NPS 0.9186
53 KWB 0.9181
54 HH6 0.9174
55 8YH 0.9170
56 G14 0.9168
57 SZ5 0.9167
58 A6W 0.9166
59 PMP 0.9166
60 ALN 0.9165
61 JHY 0.9164
62 C4E 0.9162
63 SYE 0.9159
64 EYY 0.9159
65 5WN 0.9158
66 IQW 0.9158
67 RGK 0.9156
68 3EB 0.9156
69 CX4 0.9152
70 1V4 0.9151
71 2JX 0.9151
72 4NR 0.9150
73 YZ9 0.9149
74 5ER 0.9148
75 B5A 0.9146
76 4CN 0.9142
77 ASE 0.9136
78 833 0.9133
79 DX2 0.9132
80 3VW 0.9132
81 4I8 0.9129
82 6DQ 0.9128
83 657 0.9126
84 1V3 0.9118
85 RVE 0.9118
86 6QT 0.9114
87 XEN 0.9109
88 108 0.9102
89 1HP 0.9102
90 IOS 0.9098
91 D25 0.9098
92 AJ1 0.9096
93 CC5 0.9094
94 NWD 0.9092
95 PIQ 0.9091
96 XI7 0.9091
97 ZSP 0.9090
98 363 0.9088
99 1Q4 0.9087
100 II4 0.9086
101 WCU 0.9086
102 5AD 0.9084
103 3F4 0.9081
104 X0T 0.9079
105 78U 0.9077
106 T1N 0.9077
107 TSR 0.9076
108 KW7 0.9072
109 CUH 0.9068
110 3D8 0.9066
111 AVX 0.9062
112 NPX 0.9062
113 9CE 0.9060
114 H7S 0.9058
115 L5D 0.9057
116 11X 0.9057
117 DBE 0.9054
118 GB4 0.9053
119 NIF 0.9053
120 109 0.9053
121 JCZ 0.9050
122 9FH 0.9050
123 4BX 0.9050
124 BVS 0.9048
125 6C8 0.9048
126 5TO 0.9043
127 AP6 0.9039
128 JVD 0.9037
129 E9P 0.9037
130 9UL 0.9036
131 S1D 0.9035
132 DFL 0.9034
133 NK5 0.9029
134 25F 0.9028
135 PW1 0.9025
136 3IB 0.9024
137 YE6 0.9022
138 8OB 0.9021
139 QME 0.9019
140 ENG 0.9019
141 JSX 0.9018
142 0FR 0.9018
143 Q4G 0.9018
144 JYW 0.9018
145 YE7 0.9017
146 D64 0.9014
147 EI1 0.9013
148 MPU 0.9011
149 IQ5 0.9011
150 C0W 0.9008
151 68B 0.9007
152 LP8 0.9006
153 GJG 0.9005
154 DXK 0.8998
155 YOF 0.8998
156 X48 0.8998
157 M5H 0.8991
158 3DE 0.8989
159 ADN 0.8988
160 HMZ 0.8987
161 52F 0.8986
162 27K 0.8986
163 3AK 0.8984
164 VBC 0.8984
165 1HR 0.8981
166 AJG 0.8979
167 H35 0.8979
168 P4L 0.8979
169 Q0K 0.8979
170 1FE 0.8976
171 VJJ 0.8975
172 MW5 0.8973
173 0J4 0.8973
174 MMS 0.8971
175 EYJ 0.8970
176 IQQ 0.8967
177 0QV 0.8966
178 H75 0.8964
179 OA1 0.8963
180 KYN 0.8961
181 MP5 0.8961
182 CU8 0.8961
183 OA4 0.8959
184 BZM 0.8959
185 G6P 0.8959
186 5OO 0.8958
187 LVY 0.8957
188 F52 0.8955
189 WLH 0.8954
190 VT3 0.8954
191 M3W 0.8952
192 NEU 0.8952
193 1BW 0.8951
194 C82 0.8951
195 LWS 0.8950
196 Q5M 0.8949
197 3D1 0.8947
198 7FU 0.8947
199 5V7 0.8946
200 AMR 0.8946
201 XCG 0.8945
202 AUG 0.8944
203 20D 0.8942
204 AUE 0.8941
205 5B2 0.8940
206 2UB 0.8940
207 272 0.8939
208 4FF 0.8939
209 5E5 0.8937
210 G30 0.8936
211 4GU 0.8935
212 HA6 0.8930
213 X6P 0.8929
214 JYT 0.8929
215 1SF 0.8929
216 L1T 0.8928
217 VM1 0.8927
218 S0F 0.8927
219 9FG 0.8925
220 KLS 0.8924
221 ZON 0.8924
222 0OY 0.8923
223 FCD 0.8923
224 Y3L 0.8922
225 3L1 0.8918
226 DHC 0.8917
227 4Z9 0.8915
228 3WK 0.8914
229 EZL 0.8914
230 PLR 0.8914
231 6EL 0.8913
232 5NN 0.8912
233 22L 0.8911
234 EQA 0.8911
235 4EU 0.8911
236 6C5 0.8911
237 4MP 0.8909
238 WVV 0.8908
239 BSA 0.8904
240 TCC 0.8904
241 5C1 0.8904
242 J38 0.8903
243 A9B 0.8901
244 RDV 0.8901
245 BG6 0.8900
246 XIF XYP 0.8899
247 9KZ 0.8898
248 MUR 0.8898
249 8D6 0.8897
250 2QU 0.8895
251 TQ3 0.8893
252 PQT 0.8893
253 1V1 0.8892
254 AUV 0.8891
255 36M 0.8889
256 6FG 0.8889
257 AC2 0.8888
258 PMM 0.8888
259 848 0.8887
260 0SY 0.8885
261 ODK 0.8885
262 2D2 0.8884
263 4AF 0.8884
264 0ON 0.8883
265 CUQ 0.8882
266 W23 0.8880
267 DAH 0.8880
268 7EL 0.8877
269 QMS 0.8877
270 NFZ 0.8877
271 GZV 0.8876
272 GXG 0.8873
273 6XC 0.8871
274 LRW 0.8870
275 7ZO 0.8869
276 CFA 0.8869
277 N1E 0.8867
278 E3X 0.8867
279 M78 0.8865
280 LZJ 0.8864
281 D1G 0.8863
282 XYP XYP 0.8863
283 A73 0.8861
284 EQW 0.8861
285 DFV 0.8860
286 TI7 0.8859
287 HC4 0.8858
288 PNP 0.8856
289 TYR 0.8856
290 E9S 0.8856
291 IMH 0.8856
292 SBK 0.8854
293 HWH 0.8854
294 FMQ 0.8854
295 NYJ 0.8854
296 X2M 0.8852
297 KF5 0.8850
298 MD6 0.8848
299 531 0.8848
300 92O 0.8848
301 4G2 0.8848
302 LL1 0.8846
303 K48 0.8845
304 6JO 0.8845
305 4AU 0.8845
306 FER 0.8845
307 P9E 0.8845
308 S7D 0.8844
309 3GX 0.8844
310 DDC 0.8842
311 RFZ 0.8841
312 OLU 0.8840
313 B61 0.8839
314 1EB 0.8839
315 QIV 0.8839
316 IS2 0.8838
317 Y4L 0.8838
318 TXW 0.8837
319 JFS 0.8836
320 A7Q 0.8835
321 3WO 0.8833
322 3WN 0.8833
323 TPM 0.8832
324 IYR 0.8828
325 5VU 0.8828
326 BB4 0.8828
327 EF2 0.8825
328 EAT 0.8824
329 9JH 0.8823
330 5F1 0.8820
331 YF3 0.8819
332 0J2 0.8817
333 K82 0.8816
334 5WK 0.8816
335 JYK 0.8814
336 MIL 0.8809
337 NAG 0.8809
338 4FE 0.8807
339 JPQ 0.8807
340 EYV 0.8806
341 DJN 0.8805
342 A5K 0.8804
343 PUE 0.8804
344 4YZ 0.8802
345 JOB 0.8801
346 ZEA 0.8800
347 397 0.8798
348 NEO 0.8798
349 J4K 0.8798
350 14N 0.8798
351 6DE 0.8796
352 42R 0.8793
353 3WJ 0.8793
354 6WR 0.8791
355 TCR 0.8791
356 ARJ 0.8788
357 JO5 0.8787
358 ET0 0.8787
359 T03 0.8785
360 WA2 0.8784
361 NKI 0.8782
362 LZ5 0.8781
363 PV4 0.8779
364 OJD 0.8779
365 BGN 0.8777
366 NY4 0.8777
367 NOC 0.8774
368 YIH 0.8774
369 KLV 0.8772
370 GEN 0.8772
371 6C9 0.8772
372 0XR 0.8771
373 7PS 0.8771
374 SSY 0.8770
375 ZEZ 0.8768
376 LI7 0.8768
377 3IP 0.8768
378 5M2 0.8766
379 5O5 0.8765
380 4Z1 0.8765
381 S7G 0.8765
382 S0D 0.8763
383 536 0.8761
384 2L1 0.8757
385 2LT 0.8756
386 E6Q 0.8756
387 P93 0.8756
388 7G1 0.8754
389 FWD 0.8754
390 6HP 0.8754
391 GO8 0.8753
392 NOS 0.8751
393 TOH 0.8751
394 L07 0.8751
395 CDJ 0.8751
396 F4U 0.8749
397 W8L 0.8748
398 789 0.8748
399 A6P 0.8747
400 0OP 0.8745
401 PUR 0.8743
402 FM2 0.8743
403 ZIP 0.8743
404 XYP XIF 0.8740
405 P2L 0.8738
406 14W 0.8736
407 BBY 0.8734
408 LZB 0.8734
409 1QV 0.8733
410 NFM 0.8731
411 BXZ 0.8731
412 3VQ 0.8730
413 EMU 0.8730
414 AJ4 0.8729
415 1AJ 0.8729
416 0OM 0.8728
417 3WL 0.8727
418 YIP 0.8726
419 4K2 0.8725
420 22F 0.8725
421 5DE 0.8725
422 EES 0.8724
423 AGI 0.8724
424 THU 0.8723
425 8CC 0.8722
426 8Y7 0.8722
427 S62 0.8721
428 XIL 0.8720
429 A4N 0.8717
430 XDL XYP 0.8715
431 JTF 0.8715
432 CWD 0.8714
433 12R 0.8713
434 A7H 0.8713
435 2KU 0.8712
436 5I5 0.8711
437 0OO 0.8710
438 XYP XDN 0.8710
439 5OR 0.8710
440 J84 0.8710
441 7MW 0.8708
442 ZZA 0.8705
443 Y70 0.8701
444 1QP 0.8701
445 C2M 0.8701
446 H0V 0.8701
447 5O6 0.8700
448 GHQ 0.8699
449 W1G 0.8699
450 LR8 0.8699
451 3TC 0.8698
452 FF2 0.8698
453 L3L 0.8697
454 PXP 0.8697
455 ZRK 0.8694
456 TRF 0.8694
457 1XS 0.8693
458 57D 0.8689
459 AU8 0.8687
460 STV 0.8685
461 GJK 0.8684
462 4UM 0.8682
463 QH3 0.8682
464 6ZW 0.8682
465 BWD 0.8681
466 5H6 0.8681
467 PZX 0.8680
468 FHV 0.8680
469 5CD 0.8679
470 GJB 0.8678
471 7N8 0.8677
472 3AD 0.8676
473 GA2 0.8675
474 PF1 0.8675
475 49P 0.8674
476 VUP 0.8674
477 ETV 0.8674
478 40N 0.8673
479 MUX 0.8673
480 5WM 0.8672
481 51Y 0.8671
482 XEV 0.8670
483 U7E 0.8669
484 N2Y 0.8668
485 3JC 0.8666
486 68A 0.8666
487 ML1 0.8665
488 0QA 0.8663
489 ZTW 0.8662
490 DE7 0.8661
491 S8G 0.8660
492 22T 0.8660
493 STZ 0.8659
494 7G0 0.8659
495 1A5 0.8659
496 AD3 0.8657
497 JF5 0.8653
498 TGW 0.8653
499 LFQ 0.8652
500 L12 0.8648
501 EVO 0.8648
502 RKN 0.8646
503 MI2 0.8644
504 5FD 0.8644
505 47V 0.8644
506 SU9 0.8643
507 KMP 0.8643
508 Z21 0.8642
509 3QI 0.8642
510 NIP 0.8641
511 S8P 0.8639
512 6JM 0.8637
513 QUB 0.8637
514 XYS XYP 0.8636
515 DIH 0.8634
516 4L2 0.8630
517 6J5 0.8630
518 RF2 0.8629
519 MFZ 0.8627
520 28A 0.8623
521 LVP 0.8620
522 5ZM 0.8619
523 C93 0.8619
524 9B3 0.8614
525 17M 0.8613
526 KWV 0.8610
527 XDN XYP 0.8609
528 7PJ 0.8606
529 PPN 0.8606
530 PH3 0.8605
531 78P 0.8603
532 3XR 0.8598
533 NAR 0.8594
534 0A1 0.8592
535 PTB 0.8587
536 UA2 0.8587
537 HXY 0.8587
538 D8Q 0.8586
539 J1K 0.8586
540 J27 0.8585
541 BMC 0.8583
542 ERZ 0.8582
543 6SD 0.8580
544 MJW 0.8576
545 6P3 0.8575
546 5NR 0.8572
547 ML2 0.8567
548 C09 0.8565
549 F90 0.8564
550 JXQ 0.8562
551 SX2 0.8561
552 P7V 0.8550
553 9X3 0.8545
554 9E3 0.8543
555 3XH 0.8539
556 MPP 0.8531
557 2L2 0.8527
558 S0A 0.8523
559 92Y 0.8516
560 MQ1 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NW9; Ligand: FT6; 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: 2nw9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NW9; Ligand: FT6; 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: 2nw9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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