Receptor
PDB id Resolution Class Description Source Keywords
2V7M 2 Å NON-ENZYME: OTHER PRNB 7-CL-D-TRYPTOPHAN COMPLEX PSEUDOMONAS FLUORESCENS HEME IDO TDO BIOSYNTHETIC PROTEIN
Ref.: THE SECOND ENZYME IN PYRROLNITRIN BIOSYNTHETIC PATH RELATED TO THE HEME-DEPENDENT DIOXYGENASE SUPERFAMI BIOCHEMISTRY V. 46 12393 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTE A:1360;
Valid;
none;
submit data
238.67 C11 H11 Cl N2 O2 c1cc2...
HEM A:404;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:1361;
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
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: DTE; 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: DTE; Similar ligands found: 379
No: Ligand Similarity coefficient
1 ITW 0.9506
2 ZIQ 0.9497
3 EXR 0.9460
4 IOP 0.9451
5 4Z9 0.9434
6 CC5 0.9405
7 96Z 0.9391
8 APS 0.9388
9 5AD 0.9386
10 B5A 0.9374
11 9BF 0.9356
12 NAL 0.9355
13 KF5 0.9351
14 KYN 0.9338
15 3L1 0.9334
16 MMS 0.9331
17 3IL 0.9321
18 JY2 0.9312
19 NIY 0.9310
20 AC2 0.9288
21 ARP 0.9271
22 IOS 0.9265
23 JYW 0.9252
24 4OG 0.9249
25 LTN 0.9210
26 8Y7 0.9207
27 92O 0.9201
28 JYT 0.9195
29 CG 0.9187
30 3SU 0.9183
31 78U 0.9182
32 JXK 0.9173
33 ALN 0.9171
34 RVE 0.9170
35 DAH 0.9168
36 YOF 0.9167
37 BC3 0.9162
38 L21 0.9156
39 3IB 0.9152
40 SYE 0.9152
41 DHC 0.9150
42 FWD 0.9150
43 I2E 0.9148
44 ZON 0.9148
45 EYY 0.9142
46 MPP 0.9138
47 PE2 0.9137
48 IAC 0.9132
49 5F1 0.9111
50 3AD 0.9105
51 JXT 0.9101
52 ADN 0.9100
53 M3Q 0.9100
54 5WN 0.9100
55 ZIP 0.9099
56 TSR 0.9099
57 8XL 0.9095
58 ENO 0.9095
59 HBI 0.9093
60 G6P 0.9090
61 2UD 0.9083
62 CDY 0.9083
63 H7S 0.9082
64 BB4 0.9082
65 CWD 0.9080
66 TR7 0.9078
67 3D1 0.9077
68 4WF 0.9077
69 NVU 0.9076
70 EXL 0.9075
71 MQB 0.9074
72 3Y7 0.9073
73 H4B 0.9070
74 5JT 0.9066
75 JYK 0.9064
76 3D3 0.9063
77 MDR 0.9060
78 QH3 0.9058
79 AZY 0.9056
80 PLP 0.9054
81 DCF 0.9052
82 MPU 0.9049
83 RCM 0.9049
84 2FD 0.9044
85 IYR 0.9043
86 6C9 0.9043
87 M02 0.9041
88 GNG 0.9040
89 CL9 0.9036
90 X04 0.9035
91 9F8 0.9035
92 CGW 0.9016
93 2KU 0.9015
94 S8G 0.9012
95 PMP 0.9003
96 BWD 0.8998
97 4BX 0.8997
98 NOS 0.8995
99 CPW 0.8993
100 DEW 0.8987
101 88R 0.8978
102 TYR 0.8975
103 B86 0.8974
104 XYA 0.8972
105 ASE 0.8971
106 7D7 0.8967
107 GZV 0.8964
108 7PJ 0.8963
109 A4V 0.8960
110 2LT 0.8959
111 AX5 0.8957
112 Q5M 0.8953
113 6HP 0.8952
114 IWD 0.8951
115 BG6 0.8949
116 B41 0.8947
117 PLR 0.8947
118 BIO 0.8947
119 A 0.8946
120 F5C 0.8944
121 5CD 0.8938
122 THM 0.8937
123 5FD 0.8937
124 KWB 0.8936
125 PMM 0.8936
126 0DN 0.8936
127 NPA 0.8935
128 9UL 0.8931
129 ARJ 0.8928
130 8DA 0.8928
131 ZEA 0.8927
132 1DA 0.8927
133 6J9 0.8926
134 HWH 0.8925
135 NWD 0.8923
136 MCY 0.8921
137 QMR 0.8920
138 RE4 0.8920
139 TRF 0.8920
140 M6D 0.8918
141 GO8 0.8916
142 TBN 0.8915
143 6HO 0.8913
144 EYV 0.8913
145 JXZ 0.8912
146 HWD 0.8907
147 GMP 0.8903
148 EXG 0.8902
149 2JX 0.8900
150 QMS 0.8900
151 BQ2 0.8900
152 5WU 0.8892
153 2FA 0.8892
154 CHQ 0.8890
155 DHY 0.8890
156 3DT 0.8889
157 CCV 0.8888
158 8U3 0.8887
159 5BT 0.8883
160 7PS 0.8883
161 XEN 0.8880
162 H2B 0.8876
163 AD3 0.8875
164 3LJ 0.8875
165 8HG 0.8872
166 2SX 0.8871
167 6FG 0.8869
168 CFE 0.8868
169 0GA 0.8868
170 EYJ 0.8867
171 E9S 0.8866
172 OUB 0.8864
173 PVK 0.8864
174 0FR 0.8863
175 4BF 0.8862
176 LLT 0.8861
177 JXQ 0.8860
178 EV3 0.8860
179 NOC 0.8856
180 PVQ 0.8854
181 MNP 0.8854
182 NFZ 0.8853
183 4AF 0.8852
184 G1P 0.8849
185 0A1 0.8845
186 I59 0.8844
187 YTX 0.8843
188 4AB 0.8841
189 NLA 0.8840
190 DTY 0.8839
191 DDU 0.8833
192 0XR 0.8833
193 PRH 0.8831
194 HPR 0.8831
195 790 0.8829
196 7AP 0.8826
197 4R1 0.8825
198 ZEZ 0.8823
199 V15 0.8823
200 PXP 0.8819
201 M5H 0.8814
202 CX4 0.8813
203 3EB 0.8812
204 57O 0.8810
205 PYU 0.8808
206 ID2 0.8807
207 NEO 0.8806
208 MP5 0.8800
209 CMU 0.8799
210 TYC 0.8796
211 EYA 0.8792
212 DCZ 0.8791
213 LIP 0.8791
214 3N1 0.8790
215 NEU 0.8789
216 JA3 0.8786
217 FMC 0.8785
218 PUR 0.8785
219 2DL 0.8785
220 TSS 0.8784
221 FMB 0.8784
222 DUR 0.8784
223 LDC 0.8783
224 IMH 0.8782
225 LSQ 0.8782
226 UA2 0.8782
227 A4D 0.8781
228 0J5 0.8781
229 EYM 0.8780
230 67Y 0.8780
231 DE7 0.8779
232 0LH 0.8777
233 8RK 0.8777
234 GNR 0.8775
235 GLP 0.8773
236 5ER 0.8772
237 EN1 0.8772
238 5N5 0.8770
239 NIP 0.8768
240 5MD 0.8768
241 3G3 0.8767
242 JHY 0.8766
243 6L6 0.8765
244 5I5 0.8764
245 PF1 0.8764
246 SY4 0.8763
247 M9K 0.8760
248 BGP 0.8760
249 JGY 0.8755
250 6DP 0.8753
251 8OX 0.8753
252 9DI 0.8749
253 PFF 0.8749
254 SRO 0.8748
255 0JD 0.8748
256 NCV 0.8743
257 3C4 0.8741
258 JZA 0.8738
259 B61 0.8736
260 5ID 0.8733
261 0J4 0.8729
262 SBK 0.8729
263 6N4 0.8727
264 9E3 0.8725
265 QIF 0.8724
266 X0T 0.8723
267 YIH 0.8722
268 NBB 0.8721
269 ML1 0.8721
270 FCW 0.8718
271 YF3 0.8717
272 P80 0.8716
273 R9J 0.8714
274 CLU 0.8713
275 5UD 0.8712
276 PZP 0.8710
277 61M 0.8709
278 GC2 0.8709
279 4B0 0.8709
280 6MW 0.8708
281 S8P 0.8708
282 ISA 0.8706
283 OA1 0.8701
284 51Y 0.8700
285 THU 0.8699
286 F01 0.8699
287 CG8 0.8698
288 2C2 0.8697
289 0QV 0.8695
290 SLY 0.8692
291 XDE 0.8689
292 6Q3 0.8687
293 WA2 0.8686
294 ZYC 0.8684
295 HPT 0.8683
296 39Z 0.8683
297 XFE 0.8683
298 LTT 0.8683
299 7FF 0.8682
300 NQH 0.8681
301 69K 0.8681
302 FUZ 0.8680
303 IBM 0.8679
304 ET0 0.8678
305 5O5 0.8677
306 CTN 0.8672
307 PPT 0.8672
308 BSA 0.8671
309 HA5 0.8671
310 4UO 0.8668
311 30G 0.8668
312 RAB 0.8667
313 P7Y 0.8667
314 FM1 0.8662
315 5OF 0.8662
316 RVD 0.8659
317 R4E 0.8657
318 2UB 0.8657
319 JV4 0.8656
320 FHC 0.8656
321 PQT 0.8654
322 CFA 0.8652
323 EKH 0.8652
324 FSU 0.8647
325 MTP 0.8647
326 TYE 0.8646
327 TZM 0.8646
328 YIP 0.8644
329 HFA 0.8644
330 Z25 0.8642
331 MTA 0.8639
332 3JL 0.8638
333 K68 0.8634
334 HLP 0.8633
335 OMD 0.8630
336 VYM 0.8628
337 D6G 0.8623
338 AHC 0.8623
339 XQI 0.8623
340 C9E 0.8622
341 TAL 0.8622
342 FTU 0.8621
343 DBM 0.8620
344 E7R 0.8615
345 MQG 0.8614
346 5AE 0.8614
347 7MX 0.8608
348 URI 0.8607
349 NK5 0.8607
350 7ZC 0.8606
351 Y4L 0.8605
352 PPN 0.8604
353 H4E 0.8602
354 KWQ 0.8600
355 LGT 0.8600
356 9KH 0.8599
357 HPP 0.8589
358 MYI 0.8588
359 E0O 0.8588
360 2HC 0.8581
361 X1P 0.8580
362 36M 0.8580
363 3BH 0.8580
364 78P 0.8578
365 W8G 0.8575
366 H7Y 0.8572
367 BL0 0.8570
368 26A 0.8568
369 MS0 0.8568
370 NFM 0.8557
371 API 0.8555
372 F90 0.8552
373 LVD 0.8551
374 PHI 0.8550
375 FXH 0.8541
376 ALX 0.8540
377 LLG 0.8537
378 IBC 0.8536
379 QUS 0.8527
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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