Receptor
PDB id Resolution Class Description Source Keywords
6PYY 2.4 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF HUMAN TRYPTOPHAN 2,3-DIOXYGENASE IN COM PF-06840003 IN ACTIVE SITE AND EXO SITE HOMO SAPIENS TRYPTOPHAN DIOXYGENASE PF-06840003 OXIDOREDUCTASE OXIDOREOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF INHIBITOR SELECTIVITY IN HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 AND TRYPTOPHAN DIOXYG J.AM.CHEM.SOC. V. 141 18771 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H7S D:402;
D:403;
C:403;
C:402;
A:403;
A:402;
B:402;
B:403;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 ic50 = 424 uM
232.21 C12 H9 F N2 O2 c1cc2...
HEM C:401;
B:401;
D:401;
A:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PYZ 2.02 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF HUMAN TRYPTOPHAN 2,3-DIOXYGENASE IN COM PF-06840003 IN ACTIVE SITE HOMO SAPIENS TRYPTOPHAN DIOXYGENASE PF-06840003 OXIDOREDUCTASE OXIDOREOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF INHIBITOR SELECTIVITY IN HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 AND TRYPTOPHAN DIOXYG J.AM.CHEM.SOC. V. 141 18771 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
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 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
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 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H7S; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AOJ 1 1
2 H7S 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: H7S; Similar ligands found: 557
No: Ligand Similarity coefficient
1 TRP 0.9506
2 3AD 0.9410
3 5MD 0.9388
4 TI7 0.9373
5 2JX 0.9372
6 AUV 0.9367
7 9UL 0.9366
8 5E5 0.9356
9 X29 0.9355
10 5AD 0.9355
11 5C1 0.9353
12 PUR 0.9340
13 WVV 0.9337
14 CDY 0.9336
15 2FD 0.9318
16 2UD 0.9311
17 GMP 0.9306
18 X6P 0.9305
19 2FA 0.9305
20 1SF 0.9305
21 JWS 0.9304
22 DXK 0.9302
23 F01 0.9301
24 5UD 0.9300
25 MEX 0.9298
26 II4 0.9297
27 3D1 0.9296
28 CL9 0.9292
29 KWB 0.9289
30 0DN 0.9285
31 DTR 0.9280
32 4UO 0.9279
33 4MP 0.9279
34 GNG 0.9278
35 ADN 0.9274
36 5FD 0.9274
37 LL1 0.9271
38 THM 0.9269
39 CC5 0.9265
40 ITW 0.9263
41 B86 0.9259
42 MCY 0.9259
43 LVY 0.9257
44 FMC 0.9255
45 4ZF 0.9251
46 HPR 0.9248
47 PRH 0.9248
48 KF5 0.9246
49 ALN 0.9246
50 5BT 0.9244
51 BB4 0.9243
52 A 0.9242
53 1DA 0.9241
54 UA2 0.9239
55 BZM 0.9239
56 RVE 0.9238
57 2P3 0.9238
58 6ZW 0.9237
59 RFZ 0.9237
60 TBN 0.9237
61 5N5 0.9236
62 5F1 0.9234
63 ARJ 0.9233
64 7D7 0.9228
65 MDR 0.9227
66 AD3 0.9226
67 MIL 0.9225
68 NOS 0.9224
69 KCH 0.9223
70 0GA 0.9218
71 2LW 0.9216
72 FMB 0.9213
73 ID2 0.9208
74 IMH 0.9204
75 CFE 0.9203
76 NIY 0.9195
77 ZYW 0.9189
78 AVA 0.9189
79 78U 0.9181
80 JO5 0.9177
81 LTN 0.9172
82 3IL 0.9170
83 DCF 0.9166
84 X2M 0.9165
85 NNR 0.9162
86 ZIQ 0.9161
87 M01 0.9160
88 3BH 0.9157
89 4OG 0.9157
90 AC2 0.9149
91 CTE 0.9148
92 8OX 0.9148
93 96Z 0.9142
94 HVE 0.9140
95 EV2 0.9139
96 3DT 0.9137
97 2GQ 0.9137
98 1ER 0.9137
99 3RP 0.9137
100 ZYV 0.9132
101 5JT 0.9131
102 5I5 0.9131
103 49P 0.9130
104 NIR 0.9130
105 DUR 0.9128
106 EXR 0.9128
107 5NB 0.9127
108 39Z 0.9127
109 7L4 0.9126
110 27M 0.9123
111 FM2 0.9122
112 XIF XYP 0.9120
113 XYP XIF 0.9120
114 RAB 0.9118
115 8HG 0.9115
116 JFS 0.9112
117 CUT 0.9111
118 CUQ 0.9108
119 NOC 0.9105
120 Q4G 0.9105
121 5CD 0.9104
122 Y3J 0.9103
123 VAO 0.9102
124 AMR 0.9099
125 EXL 0.9099
126 M5H 0.9095
127 BVD 0.9089
128 SCT 0.9089
129 S7D 0.9085
130 ELH 0.9085
131 DTE 0.9082
132 FWD 0.9074
133 Q5M 0.9069
134 DBM 0.9066
135 CWD 0.9065
136 3L1 0.9064
137 4G2 0.9063
138 1FL 0.9060
139 4GU 0.9059
140 FT6 0.9058
141 VBC 0.9056
142 JSX 0.9056
143 K48 0.9054
144 363 0.9053
145 S0G 0.9051
146 TIZ 0.9050
147 M02 0.9050
148 CUH 0.9049
149 VM1 0.9048
150 BXZ 0.9047
151 42R 0.9047
152 4L2 0.9043
153 NWD 0.9042
154 6J9 0.9039
155 S1D 0.9037
156 JOB 0.9036
157 NWW 0.9033
158 C0H 0.9032
159 6DE 0.9030
160 ASE 0.9027
161 RPP 0.9027
162 HWH 0.9027
163 3D8 0.9025
164 5ID 0.9025
165 ACE TRP 0.9022
166 ETV 0.9019
167 89J 0.9019
168 LWS 0.9017
169 FTU 0.9015
170 G14 0.9014
171 3VW 0.9013
172 0FR 0.9012
173 XEV 0.9010
174 LFQ 0.9009
175 EKH 0.9008
176 Z16 0.9008
177 6HX 0.9007
178 L1T 0.9004
179 RVD 0.9004
180 RVB 0.9003
181 MTA 0.9002
182 TMC 0.8997
183 7VF 0.8996
184 AJ4 0.8996
185 AFX 0.8994
186 4Z9 0.8992
187 R8Y 0.8992
188 A4D 0.8991
189 C0W 0.8990
190 KP2 0.8990
191 EF2 0.8988
192 DFL 0.8987
193 BWD 0.8986
194 0OY 0.8985
195 C4E 0.8984
196 X48 0.8983
197 XTS 0.8983
198 Y70 0.8982
199 YE7 0.8980
200 DBE 0.8977
201 M6Z 0.8977
202 8DA 0.8976
203 TSR 0.8975
204 13A 0.8974
205 NVU 0.8972
206 IWD 0.8971
207 MG7 0.8969
208 SOV 0.8966
209 XFE 0.8964
210 LLT 0.8963
211 3TC 0.8961
212 0SY 0.8961
213 RVC 0.8961
214 B41 0.8960
215 IAC 0.8960
216 5F8 0.8960
217 22L 0.8954
218 URI 0.8952
219 7ZL 0.8948
220 QKU 0.8945
221 92O 0.8943
222 SY4 0.8942
223 KYN 0.8941
224 TCC 0.8940
225 6HO 0.8939
226 FCW 0.8939
227 0OK 0.8939
228 5V7 0.8935
229 DBS 0.8933
230 3AK 0.8933
231 THU 0.8932
232 2J5 0.8932
233 5B2 0.8930
234 4NR 0.8926
235 78P 0.8926
236 FB4 0.8924
237 ML1 0.8924
238 H75 0.8924
239 ZZA 0.8917
240 B4O 0.8916
241 UKV 0.8916
242 4E5 0.8914
243 CTN 0.8913
244 W8G 0.8905
245 1QP 0.8904
246 092 0.8903
247 MTP 0.8903
248 DCZ 0.8903
249 67Y 0.8899
250 IOS 0.8898
251 TIA 0.8898
252 TCL 0.8897
253 HA6 0.8891
254 Q9T 0.8890
255 OA1 0.8888
256 MXD 0.8888
257 NAL 0.8887
258 38B 0.8887
259 I2E 0.8887
260 DFV 0.8884
261 6NZ 0.8881
262 C2Y 0.8880
263 F4U 0.8880
264 PW1 0.8880
265 IA2 0.8878
266 MZR 0.8878
267 4AU 0.8876
268 6MD 0.8874
269 XI7 0.8871
270 ET0 0.8871
271 VYM 0.8870
272 EYA 0.8870
273 QUB 0.8869
274 1YO 0.8868
275 VCE 0.8868
276 JOH 0.8867
277 57D 0.8866
278 9RM 0.8864
279 8P3 0.8862
280 4AB 0.8860
281 SRO 0.8860
282 S46 0.8859
283 3JC 0.8858
284 69K 0.8858
285 X0T 0.8856
286 3Y7 0.8854
287 FPL 0.8853
288 4K2 0.8851
289 9BF 0.8850
290 CK1 0.8846
291 2GD 0.8845
292 MJ5 0.8844
293 9FH 0.8843
294 Q0K 0.8837
295 7G1 0.8836
296 NPA 0.8836
297 BMC 0.8835
298 AGI 0.8834
299 JCZ 0.8833
300 M3Q 0.8832
301 H4B 0.8832
302 DAH 0.8830
303 5TZ 0.8830
304 30G 0.8828
305 X11 0.8827
306 XG1 0.8825
307 YOF 0.8825
308 CBE 0.8823
309 4GP 0.8818
310 1Q4 0.8817
311 HBI 0.8816
312 H2B 0.8816
313 SOJ 0.8814
314 IOP 0.8813
315 XYP XDN 0.8811
316 NAR 0.8811
317 9JT 0.8810
318 1VK 0.8805
319 MCF 0.8805
320 2SX 0.8804
321 R9G 0.8803
322 TLF 0.8802
323 RK4 0.8801
324 XYP XYP 0.8801
325 9FG 0.8800
326 FT1 0.8799
327 MMS 0.8799
328 XYS XYP 0.8799
329 L5D 0.8798
330 I59 0.8797
331 1HR 0.8795
332 XYP XIM 0.8794
333 XDN XYP 0.8793
334 8OE 0.8793
335 CH8 0.8793
336 TRF 0.8792
337 C0Y 0.8791
338 7MX 0.8791
339 AWE 0.8790
340 HX8 0.8787
341 XDL XYP 0.8787
342 PQT 0.8786
343 6J3 0.8785
344 A7K 0.8785
345 DDU 0.8783
346 CCV 0.8783
347 LZJ 0.8780
348 KMP 0.8779
349 BC3 0.8778
350 ID8 0.8777
351 8OB 0.8775
352 36Z 0.8774
353 DHC 0.8774
354 1A7 0.8772
355 6XC 0.8772
356 QMS 0.8770
357 AV4 0.8770
358 CQW 0.8769
359 54X 0.8769
360 XIL 0.8769
361 M2E 0.8768
362 ZSP 0.8768
363 IYR 0.8767
364 DCN 0.8767
365 BP3 0.8767
366 B23 0.8765
367 56N 0.8764
368 3QI 0.8764
369 S8D 0.8764
370 28S 0.8763
371 977 0.8762
372 774 0.8762
373 5FL 0.8762
374 NLA 0.8761
375 FMQ 0.8761
376 5E4 0.8761
377 XDK 0.8761
378 IQQ 0.8760
379 JA3 0.8755
380 CX4 0.8755
381 0OL 0.8754
382 APS 0.8754
383 QME 0.8754
384 EZN 0.8754
385 JAK 0.8752
386 ZON 0.8751
387 BZQ 0.8751
388 OJD 0.8751
389 BPY 0.8749
390 11X 0.8748
391 VJJ 0.8747
392 TDH 0.8746
393 HWD 0.8745
394 NWQ 0.8745
395 MNP 0.8744
396 6NJ 0.8740
397 J27 0.8740
398 OUA 0.8740
399 22T 0.8739
400 IMQ 0.8738
401 VUP 0.8737
402 ZME 0.8737
403 C09 0.8735
404 NYJ 0.8734
405 7CT 0.8728
406 XYP XYS 0.8726
407 9KZ 0.8724
408 CSN 0.8722
409 IQ5 0.8722
410 JY4 0.8721
411 KMG 0.8719
412 DK4 0.8719
413 54F 0.8718
414 JMS 0.8718
415 G1P 0.8718
416 FT3 0.8715
417 2O6 0.8714
418 L13 0.8713
419 A9K 0.8713
420 S3C 0.8712
421 5F5 0.8712
422 3WJ 0.8710
423 A4V 0.8710
424 LR2 0.8709
425 3WK 0.8708
426 SV4 0.8705
427 LP8 0.8705
428 TXW 0.8705
429 CJB 0.8704
430 0F9 0.8701
431 H35 0.8700
432 LZ2 0.8698
433 Z21 0.8696
434 EQW 0.8695
435 TGW 0.8694
436 6U5 0.8694
437 G30 0.8693
438 2LT 0.8693
439 28N 0.8693
440 SNI 0.8692
441 MQB 0.8692
442 GPK 0.8689
443 W23 0.8688
444 Z15 0.8688
445 FT2 0.8687
446 6J5 0.8687
447 GPQ 0.8685
448 L07 0.8685
449 92P 0.8684
450 ML2 0.8683
451 531 0.8683
452 DIF 0.8683
453 88R 0.8682
454 M5E 0.8682
455 HO4 0.8680
456 L3L 0.8679
457 DKZ 0.8678
458 64C 0.8677
459 NCV 0.8677
460 0ON 0.8676
461 ARP 0.8676
462 77X 0.8675
463 M0N 0.8675
464 6C9 0.8673
465 D64 0.8673
466 RDJ 0.8673
467 B4L 0.8670
468 TH4 0.8670
469 0RY 0.8670
470 AOD 0.8668
471 MYT 0.8668
472 PYU 0.8663
473 68B 0.8660
474 BY5 0.8658
475 BNY 0.8657
476 D80 0.8656
477 FER 0.8655
478 JZA 0.8655
479 QR2 0.8655
480 TQU 0.8655
481 PZ8 0.8654
482 5WN 0.8653
483 D87 0.8653
484 EWG 0.8651
485 5NS 0.8650
486 5GT 0.8648
487 5P3 0.8648
488 61M 0.8647
489 JVD 0.8647
490 MUX 0.8645
491 TC8 0.8645
492 C9E 0.8642
493 EAT 0.8640
494 PFT 0.8640
495 L98 0.8640
496 K68 0.8640
497 D1M 0.8636
498 5OF 0.8635
499 TJM 0.8634
500 VXX 0.8633
501 MW5 0.8633
502 A4N 0.8631
503 GPU 0.8630
504 Q9P 0.8630
505 N2Y 0.8627
506 XYS XYS 0.8623
507 1A5 0.8622
508 43U 0.8620
509 QMR 0.8620
510 GZ2 0.8619
511 Z57 0.8619
512 L5E 0.8619
513 CH9 0.8618
514 WV7 0.8618
515 A8K 0.8617
516 T28 0.8616
517 JPQ 0.8614
518 54E 0.8614
519 96R 0.8614
520 BHS 0.8613
521 AHU 0.8611
522 J47 0.8611
523 LZ5 0.8610
524 PIQ 0.8609
525 64E 0.8605
526 6BL 0.8604
527 CG8 0.8604
528 TU0 0.8599
529 6EL 0.8592
530 BSA 0.8586
531 5VL 0.8584
532 N1E 0.8583
533 EP4 0.8582
534 JHY 0.8581
535 SLY 0.8581
536 JVN 0.8580
537 XEN 0.8573
538 A4Q 0.8570
539 Q8G 0.8570
540 6HP 0.8565
541 F1X 0.8565
542 M77 0.8565
543 8RK 0.8562
544 ONZ 0.8561
545 LEL 0.8561
546 TT4 0.8558
547 ER6 0.8555
548 50Q 0.8554
549 I5A 0.8552
550 BP7 0.8543
551 CHV 0.8543
552 MHK 0.8541
553 QUS 0.8540
554 F63 0.8538
555 N8Z 0.8536
556 MOK 0.8531
557 HJH 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PYZ; Ligand: H7S; 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: 6pyz.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PYZ; Ligand: H7S; 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: 6pyz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6PYZ; Ligand: ZIQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6PYZ; Ligand: ZIQ; 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: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6PYZ; Ligand: ZIQ; 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: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6PYZ; Ligand: ZIQ; 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: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6PYZ; Ligand: H7S; 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: 6pyz.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6PYZ; Ligand: H7S; 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: 6pyz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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